# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.570972137153149*${_u_distance} variable latticeconst_converted equal 2.570972137153149*1 lattice fcc ${latticeconst_converted} lattice fcc 2.57097213715315 Lattice spacing in x,y,z = 2.57097 2.57097 2.57097 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (25.7097 25.7097 25.7097) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000355005 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 16993.8628933077 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 16993.8628933077/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 16993.8628933077/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 16993.8628933077/(1*1*${_u_distance}) variable V0_metal equal 16993.8628933077/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 16993.8628933077*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 16993.8628933077 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 11803.868 11803.868 11631.659 11631.659 333.15 333.15 16993.863 16993.863 19649756 19649756 1000 -6169.3492 -6169.3492 -6489.7173 -6489.7173 619.77369 619.77369 63204.114 63204.114 5823.0698 5823.0698 Loop time of 123.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.441 hours/ns, 8.065 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.98 | 119.98 | 119.98 | 0.0 | 96.77 Neigh | 3.3345 | 3.3345 | 3.3345 | 0.0 | 2.69 Comm | 0.25303 | 0.25303 | 0.25303 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35917 | 0.35917 | 0.35917 | 0.0 | 0.29 Other | | 0.06023 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 821102 ave 821102 max 821102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 821102 Ave neighs/atom = 205.275 Neighbor list builds = 33 Dangerous builds = 7 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6169.3492 -6169.3492 -6489.7173 -6489.7173 619.77369 619.77369 63204.114 63204.114 5823.0698 5823.0698 2000 -7187.3192 -7187.3192 -7362.8315 -7362.8315 339.54046 339.54046 68408.463 68408.463 1765.1419 1765.1419 Loop time of 83.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.172 hours/ns, 11.987 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.19 | 82.19 | 82.19 | 0.0 | 98.52 Neigh | 0.64287 | 0.64287 | 0.64287 | 0.0 | 0.77 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35981 | 0.35981 | 0.35981 | 0.0 | 0.43 Other | | 0.09197 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755970 ave 755970 max 755970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755970 Ave neighs/atom = 188.993 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7187.3192 -7187.3192 -7362.8315 -7362.8315 339.54046 339.54046 68408.463 68408.463 1765.1419 1765.1419 3000 -7472.7934 -7472.7934 -7646.9182 -7646.9182 336.85622 336.85622 70955.16 70955.16 8.1946558 8.1946558 Loop time of 74.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.689 hours/ns, 13.427 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.549 | 73.549 | 73.549 | 0.0 | 98.75 Neigh | 0.43734 | 0.43734 | 0.43734 | 0.0 | 0.59 Comm | 0.17451 | 0.17451 | 0.17451 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2782 | 0.2782 | 0.2782 | 0.0 | 0.37 Other | | 0.04071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7987 ave 7987 max 7987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 731090 ave 731090 max 731090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731090 Ave neighs/atom = 182.773 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7472.7934 -7472.7934 -7646.9182 -7646.9182 336.85622 336.85622 70955.16 70955.16 8.1946558 8.1946558 4000 -7658.0234 -7658.0234 -7828.6624 -7828.6624 330.11257 330.11257 73082.392 73082.392 181.62145 181.62145 Loop time of 70.8393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.678 hours/ns, 14.116 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.967 | 69.967 | 69.967 | 0.0 | 98.77 Neigh | 0.30088 | 0.30088 | 0.30088 | 0.0 | 0.42 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41013 | 0.41013 | 0.41013 | 0.0 | 0.58 Other | | 0.04093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7882 ave 7882 max 7882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709032 ave 709032 max 709032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709032 Ave neighs/atom = 177.258 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7658.0234 -7658.0234 -7828.6624 -7828.6624 330.11257 330.11257 73082.392 73082.392 181.62145 181.62145 5000 -7805.271 -7805.271 -7980.9497 -7980.9497 339.86237 339.86237 74869.934 74869.934 2820.5827 2820.5827 Loop time of 68.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.032 hours/ns, 14.596 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.689 | 67.689 | 67.689 | 0.0 | 98.80 Neigh | 0.31226 | 0.31226 | 0.31226 | 0.0 | 0.46 Comm | 0.072619 | 0.072619 | 0.072619 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.55 Other | | 0.06079 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692406 ave 692406 max 692406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692406 Ave neighs/atom = 173.101 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 339.11651097329, Press = 149.345186778377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7805.271 -7805.271 -7980.9497 -7980.9497 339.86237 339.86237 74869.934 74869.934 2820.5827 2820.5827 6000 -7937.5383 -7937.5383 -8106.3734 -8106.3734 326.62282 326.62282 76468.111 76468.111 -3050.0489 -3050.0489 Loop time of 65.4068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.169 hours/ns, 15.289 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.664 | 64.664 | 64.664 | 0.0 | 98.86 Neigh | 0.27725 | 0.27725 | 0.27725 | 0.0 | 0.42 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32329 | 0.32329 | 0.32329 | 0.0 | 0.49 Other | | 0.03052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680808 ave 680808 max 680808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680808 Ave neighs/atom = 170.202 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.067169677174, Press = 256.957382905176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7937.5383 -7937.5383 -8106.3734 -8106.3734 326.62282 326.62282 76468.111 76468.111 -3050.0489 -3050.0489 7000 -8012.3477 -8012.3477 -8186.242 -8186.242 336.4104 336.4104 77609.465 77609.465 1731.4266 1731.4266 Loop time of 62.0317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.231 hours/ns, 16.121 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.382 | 61.382 | 61.382 | 0.0 | 98.95 Neigh | 0.2334 | 0.2334 | 0.2334 | 0.0 | 0.38 Comm | 0.092082 | 0.092082 | 0.092082 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30383 | 0.30383 | 0.30383 | 0.0 | 0.49 Other | | 0.02076 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7698 ave 7698 max 7698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669324 ave 669324 max 669324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669324 Ave neighs/atom = 167.331 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4084730621, Press = 221.694178843122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8012.3477 -8012.3477 -8186.242 -8186.242 336.4104 336.4104 77609.465 77609.465 1731.4266 1731.4266 8000 -8074.9652 -8074.9652 -8245.7056 -8245.7056 330.30893 330.30893 78468.433 78468.433 1418.9081 1418.9081 Loop time of 60.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.779 hours/ns, 16.555 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.634 | 59.634 | 59.634 | 0.0 | 98.72 Neigh | 0.094135 | 0.094135 | 0.094135 | 0.0 | 0.16 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46486 | 0.46486 | 0.46486 | 0.0 | 0.77 Other | | 0.1012 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7685 ave 7685 max 7685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662326 ave 662326 max 662326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662326 Ave neighs/atom = 165.582 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250971458233, Press = 193.698547549611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8074.9652 -8074.9652 -8245.7056 -8245.7056 330.30893 330.30893 78468.433 78468.433 1418.9081 1418.9081 9000 -8120.6479 -8120.6479 -8296.0815 -8296.0815 339.38818 339.38818 79351.75 79351.75 -3107.3319 -3107.3319 Loop time of 57.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.047 hours/ns, 17.311 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.97 | 56.97 | 56.97 | 0.0 | 98.62 Neigh | 0.27297 | 0.27297 | 0.27297 | 0.0 | 0.47 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3335 | 0.3335 | 0.3335 | 0.0 | 0.58 Other | | 0.04073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7636 ave 7636 max 7636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 654950 ave 654950 max 654950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654950 Ave neighs/atom = 163.738 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.360583057432, Press = 174.036333669855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8120.6479 -8120.6479 -8296.0815 -8296.0815 339.38818 339.38818 79351.75 79351.75 -3107.3319 -3107.3319 10000 -8177.1614 -8177.1614 -8347.038 -8347.038 328.63775 328.63775 79868.322 79868.322 773.77066 773.77066 Loop time of 57.9431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.095 hours/ns, 17.258 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.075 | 57.075 | 57.075 | 0.0 | 98.50 Neigh | 0.21228 | 0.21228 | 0.21228 | 0.0 | 0.37 Comm | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50477 | 0.50477 | 0.50477 | 0.0 | 0.87 Other | | 0.02056 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7597 ave 7597 max 7597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649658 ave 649658 max 649658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649658 Ave neighs/atom = 162.415 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239789478559, Press = 144.705625710106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8177.1614 -8177.1614 -8347.038 -8347.038 328.63775 328.63775 79868.322 79868.322 773.77066 773.77066 11000 -8207.895 -8207.895 -8382.0037 -8382.0037 336.825 336.825 80453.069 80453.069 -1572.6994 -1572.6994 Loop time of 57.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.089 hours/ns, 17.265 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.143 | 57.143 | 57.143 | 0.0 | 98.66 Neigh | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.28 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45399 | 0.45399 | 0.45399 | 0.0 | 0.78 Other | | 0.05072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7589 ave 7589 max 7589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 646996 ave 646996 max 646996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646996 Ave neighs/atom = 161.749 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194411555076, Press = 137.657808675627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8207.895 -8207.895 -8382.0037 -8382.0037 336.825 336.825 80453.069 80453.069 -1572.6994 -1572.6994 12000 -8254.9086 -8254.9086 -8424.1515 -8424.1515 327.41183 327.41183 80983.736 80983.736 -308.85627 -308.85627 Loop time of 54.9136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.254 hours/ns, 18.210 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.222 | 54.222 | 54.222 | 0.0 | 98.74 Neigh | 0.20448 | 0.20448 | 0.20448 | 0.0 | 0.37 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27455 | 0.27455 | 0.27455 | 0.0 | 0.50 Other | | 0.02087 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7578 ave 7578 max 7578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 641910 ave 641910 max 641910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 641910 Ave neighs/atom = 160.477 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26430531846, Press = 122.678066240246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8254.9086 -8254.9086 -8424.1515 -8424.1515 327.41183 327.41183 80983.736 80983.736 -308.85627 -308.85627 13000 -8278.7007 -8278.7007 -8451.0436 -8451.0436 333.40886 333.40886 81514.424 81514.424 348.68364 348.68364 Loop time of 57.1353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.871 hours/ns, 17.502 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.454 | 56.454 | 56.454 | 0.0 | 98.81 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.22 Comm | 0.071027 | 0.071027 | 0.071027 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.40543 | 0.40543 | 0.40543 | 0.0 | 0.71 Other | | 0.08085 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7553 ave 7553 max 7553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638310 ave 638310 max 638310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638310 Ave neighs/atom = 159.577 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.119010466376, Press = 115.377383314425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8278.7007 -8278.7007 -8451.0436 -8451.0436 333.40886 333.40886 81514.424 81514.424 348.68364 348.68364 14000 -8326.4209 -8326.4209 -8494.2127 -8494.2127 324.60475 324.60475 81893.759 81893.759 1293.6399 1293.6399 Loop time of 55.1504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.320 hours/ns, 18.132 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.382 | 54.382 | 54.382 | 0.0 | 98.61 Neigh | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.28 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44415 | 0.44415 | 0.44415 | 0.0 | 0.81 Other | | 0.06098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635092 ave 635092 max 635092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635092 Ave neighs/atom = 158.773 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29812698542, Press = 110.121307951817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8326.4209 -8326.4209 -8494.2127 -8494.2127 324.60475 324.60475 81893.759 81893.759 1293.6399 1293.6399 15000 -8343.4623 -8343.4623 -8520.6448 -8520.6448 342.77147 342.77147 82449.682 82449.682 -1285.1795 -1285.1795 Loop time of 53.808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.947 hours/ns, 18.585 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.233 | 53.233 | 53.233 | 0.0 | 98.93 Neigh | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.21 Comm | 0.070312 | 0.070312 | 0.070312 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32993 | 0.32993 | 0.32993 | 0.0 | 0.61 Other | | 0.06067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7494 ave 7494 max 7494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631308 ave 631308 max 631308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631308 Ave neighs/atom = 157.827 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197639980046, Press = 96.4615787029723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8343.4623 -8343.4623 -8520.6448 -8520.6448 342.77147 342.77147 82449.682 82449.682 -1285.1795 -1285.1795 16000 -8379.2567 -8379.2567 -8549.7148 -8549.7148 329.76287 329.76287 82757.716 82757.716 -1465.5782 -1465.5782 Loop time of 57.1594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.878 hours/ns, 17.495 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.404 | 56.404 | 56.404 | 0.0 | 98.68 Neigh | 0.1693 | 0.1693 | 0.1693 | 0.0 | 0.30 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42425 | 0.42425 | 0.42425 | 0.0 | 0.74 Other | | 0.02153 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7487 ave 7487 max 7487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628850 ave 628850 max 628850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628850 Ave neighs/atom = 157.213 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175375279195, Press = 92.0847012819494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8379.2567 -8379.2567 -8549.7148 -8549.7148 329.76287 329.76287 82757.716 82757.716 -1465.5782 -1465.5782 17000 -8382.6067 -8382.6067 -8557.0987 -8557.0987 337.56666 337.56666 83085.355 83085.355 -2183.5155 -2183.5155 Loop time of 54.2979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.083 hours/ns, 18.417 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.526 | 53.526 | 53.526 | 0.0 | 98.58 Neigh | 0.079154 | 0.079154 | 0.079154 | 0.0 | 0.15 Comm | 0.089953 | 0.089953 | 0.089953 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58214 | 0.58214 | 0.58214 | 0.0 | 1.07 Other | | 0.02103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7479 ave 7479 max 7479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627402 ave 627402 max 627402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627402 Ave neighs/atom = 156.851 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238313446048, Press = 83.8023653544778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8382.6067 -8382.6067 -8557.0987 -8557.0987 337.56666 337.56666 83085.355 83085.355 -2183.5155 -2183.5155 18000 -8421.4912 -8421.4912 -8589.7347 -8589.7347 325.47851 325.47851 83227.023 83227.023 179.90523 179.90523 Loop time of 53.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.840 hours/ns, 18.719 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.666 | 52.666 | 52.666 | 0.0 | 98.58 Neigh | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.26 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.26 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40452 | 0.40452 | 0.40452 | 0.0 | 0.76 Other | | 0.07094 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625346 ave 625346 max 625346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625346 Ave neighs/atom = 156.337 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172812174378, Press = 79.2646921582786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8421.4912 -8421.4912 -8589.7347 -8589.7347 325.47851 325.47851 83227.023 83227.023 179.90523 179.90523 19000 -8419.7415 -8419.7415 -8593.6972 -8593.6972 336.52909 336.52909 83522.822 83522.822 -1195.9175 -1195.9175 Loop time of 54.9111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.253 hours/ns, 18.211 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.325 | 54.325 | 54.325 | 0.0 | 98.93 Neigh | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.21 Comm | 0.087912 | 0.087912 | 0.087912 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33548 | 0.33548 | 0.33548 | 0.0 | 0.61 Other | | 0.04912 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7466 ave 7466 max 7466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624228 ave 624228 max 624228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624228 Ave neighs/atom = 156.057 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247693549567, Press = 75.455611682322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8419.7415 -8419.7415 -8593.6972 -8593.6972 336.52909 336.52909 83522.822 83522.822 -1195.9175 -1195.9175 20000 -8435.137 -8435.137 -8606.7994 -8606.7994 332.09241 332.09241 83701.265 83701.265 -94.990239 -94.990239 Loop time of 54.8557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.238 hours/ns, 18.230 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.129 | 54.129 | 54.129 | 0.0 | 98.67 Neigh | 0.10164 | 0.10164 | 0.10164 | 0.0 | 0.19 Comm | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43444 | 0.43444 | 0.43444 | 0.0 | 0.79 Other | | 0.04093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622510 ave 622510 max 622510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622510 Ave neighs/atom = 155.627 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160585481537, Press = 71.5272055953084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8435.137 -8435.137 -8606.7994 -8606.7994 332.09241 332.09241 83701.265 83701.265 -94.990239 -94.990239 21000 -8451.0662 -8451.0662 -8621.3055 -8621.3055 329.33949 329.33949 83775.027 83775.027 -267.93766 -267.93766 Loop time of 55.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.293 hours/ns, 18.164 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.375 | 54.375 | 54.375 | 0.0 | 98.76 Neigh | 0.11689 | 0.11689 | 0.11689 | 0.0 | 0.21 Comm | 0.13023 | 0.13023 | 0.13023 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41267 | 0.41267 | 0.41267 | 0.0 | 0.75 Other | | 0.02092 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621430 ave 621430 max 621430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621430 Ave neighs/atom = 155.357 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239088108698, Press = 66.1480191210031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8451.0662 -8451.0662 -8621.3055 -8621.3055 329.33949 329.33949 83775.027 83775.027 -267.93766 -267.93766 22000 -8459.0448 -8459.0448 -8632.1778 -8632.1778 334.93745 334.93745 84085.627 84085.627 6.6039408 6.6039408 Loop time of 53.1038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.751 hours/ns, 18.831 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.536 | 52.536 | 52.536 | 0.0 | 98.93 Neigh | 0.055139 | 0.055139 | 0.055139 | 0.0 | 0.10 Comm | 0.089222 | 0.089222 | 0.089222 | 0.0 | 0.17 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36241 | 0.36241 | 0.36241 | 0.0 | 0.68 Other | | 0.06083 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7427 ave 7427 max 7427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619730 ave 619730 max 619730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619730 Ave neighs/atom = 154.933 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154884670095, Press = 63.3635826099317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8459.0448 -8459.0448 -8632.1778 -8632.1778 334.93745 334.93745 84085.627 84085.627 6.6039408 6.6039408 23000 -8476.978 -8476.978 -8644.6273 -8644.6273 324.329 324.329 84236.926 84236.926 -1754.625 -1754.625 Loop time of 52.6085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.008 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.919 | 51.919 | 51.919 | 0.0 | 98.69 Neigh | 0.076328 | 0.076328 | 0.076328 | 0.0 | 0.15 Comm | 0.069364 | 0.069364 | 0.069364 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44273 | 0.44273 | 0.44273 | 0.0 | 0.84 Other | | 0.1008 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618142 ave 618142 max 618142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618142 Ave neighs/atom = 154.536 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220317235695, Press = 60.1096427228323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8476.978 -8476.978 -8644.6273 -8644.6273 324.329 324.329 84236.926 84236.926 -1754.625 -1754.625 24000 -8474.8794 -8474.8794 -8652.5124 -8652.5124 343.64309 343.64309 84338.791 84338.791 675.43814 675.43814 Loop time of 60.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.829 hours/ns, 16.506 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.981 | 59.981 | 59.981 | 0.0 | 99.00 Neigh | 0.05317 | 0.05317 | 0.05317 | 0.0 | 0.09 Comm | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 0.63 Other | | 0.02102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617550 ave 617550 max 617550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617550 Ave neighs/atom = 154.387 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175457757973, Press = 59.759051246714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8474.8794 -8474.8794 -8652.5124 -8652.5124 343.64309 343.64309 84338.791 84338.791 675.43814 675.43814 25000 -8489.9827 -8489.9827 -8661.8232 -8661.8232 332.43707 332.43707 84453.55 84453.55 1035.8031 1035.8031 Loop time of 64.7437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.984 hours/ns, 15.446 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.947 | 63.947 | 63.947 | 0.0 | 98.77 Neigh | 0.071338 | 0.071338 | 0.071338 | 0.0 | 0.11 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50382 | 0.50382 | 0.50382 | 0.0 | 0.78 Other | | 0.101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617062 ave 617062 max 617062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617062 Ave neighs/atom = 154.266 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208025617034, Press = 55.9826719918241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8489.9827 -8489.9827 -8661.8232 -8661.8232 332.43707 332.43707 84453.55 84453.55 1035.8031 1035.8031 26000 -8488.9595 -8488.9595 -8665.54 -8665.54 341.60692 341.60692 84710.256 84710.256 -1971.2224 -1971.2224 Loop time of 63.9533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.251 | 63.251 | 63.251 | 0.0 | 98.90 Neigh | 0.079008 | 0.079008 | 0.079008 | 0.0 | 0.12 Comm | 0.089722 | 0.089722 | 0.089722 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47239 | 0.47239 | 0.47239 | 0.0 | 0.74 Other | | 0.06093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615666 ave 615666 max 615666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615666 Ave neighs/atom = 153.917 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181523120746, Press = 52.894618932525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8488.9595 -8488.9595 -8665.54 -8665.54 341.60692 341.60692 84710.256 84710.256 -1971.2224 -1971.2224 27000 -8504.4894 -8504.4894 -8677.9199 -8677.9199 335.51322 335.51322 84846.293 84846.293 439.10741 439.10741 Loop time of 63.0978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.527 hours/ns, 15.848 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.348 | 62.348 | 62.348 | 0.0 | 98.81 Neigh | 0.096376 | 0.096376 | 0.096376 | 0.0 | 0.15 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50368 | 0.50368 | 0.50368 | 0.0 | 0.80 Other | | 0.04072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382 ave 7382 max 7382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614030 ave 614030 max 614030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614030 Ave neighs/atom = 153.507 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194199717198, Press = 52.3801194790791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8504.4894 -8504.4894 -8677.9199 -8677.9199 335.51322 335.51322 84846.293 84846.293 439.10741 439.10741 28000 -8504.8693 -8504.8693 -8680.5445 -8680.5445 339.85555 339.85555 84910.774 84910.774 -1275.3517 -1275.3517 Loop time of 63.8374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.733 hours/ns, 15.665 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.149 | 63.149 | 63.149 | 0.0 | 98.92 Neigh | 0.09533 | 0.09533 | 0.09533 | 0.0 | 0.15 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44355 | 0.44355 | 0.44355 | 0.0 | 0.69 Other | | 0.04078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7370 ave 7370 max 7370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614140 ave 614140 max 614140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614140 Ave neighs/atom = 153.535 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194117177218, Press = 48.0332739810261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8504.8693 -8504.8693 -8680.5445 -8680.5445 339.85555 339.85555 84910.774 84910.774 -1275.3517 -1275.3517 29000 -8525.2587 -8525.2587 -8697.3278 -8697.3278 332.8793 332.8793 85135.28 85135.28 -982.33896 -982.33896 Loop time of 61.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.149 hours/ns, 16.198 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.131 | 61.131 | 61.131 | 0.0 | 99.02 Neigh | 0.096567 | 0.096567 | 0.096567 | 0.0 | 0.16 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34498 | 0.34498 | 0.34498 | 0.0 | 0.56 Other | | 0.0605 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613132 ave 613132 max 613132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613132 Ave neighs/atom = 153.283 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.190185883093, Press = 46.867998290185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8525.2587 -8525.2587 -8697.3278 -8697.3278 332.8793 332.8793 85135.28 85135.28 -982.33896 -982.33896 30000 -8519.8497 -8519.8497 -8695.6478 -8695.6478 340.09338 340.09338 85278.639 85278.639 -2712.8037 -2712.8037 Loop time of 62.4249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.340 hours/ns, 16.019 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.646 | 61.646 | 61.646 | 0.0 | 98.75 Neigh | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.19 Comm | 0.17866 | 0.17866 | 0.17866 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46253 | 0.46253 | 0.46253 | 0.0 | 0.74 Other | | 0.0205 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7369 ave 7369 max 7369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611386 ave 611386 max 611386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611386 Ave neighs/atom = 152.846 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1830638571, Press = 45.5638964970568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8519.8497 -8519.8497 -8695.6478 -8695.6478 340.09338 340.09338 85278.639 85278.639 -2712.8037 -2712.8037 31000 -8534.3885 -8534.3885 -8700.8131 -8700.8131 321.9597 321.9597 85352.783 85352.783 -685.06117 -685.06117 Loop time of 58.4717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.242 hours/ns, 17.102 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.982 | 57.982 | 57.982 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30129 | 0.30129 | 0.30129 | 0.0 | 0.52 Other | | 0.08073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7364 ave 7364 max 7364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610966 ave 610966 max 610966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610966 Ave neighs/atom = 152.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179956251412, Press = 44.6002634879017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8534.3885 -8534.3885 -8700.8131 -8700.8131 321.9597 321.9597 85352.783 85352.783 -685.06117 -685.06117 32000 -8532.342 -8532.342 -8709.3106 -8709.3106 342.35763 342.35763 85564.078 85564.078 -470.73617 -470.73617 Loop time of 58.4288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.656 | 57.656 | 57.656 | 0.0 | 98.68 Neigh | 0.13472 | 0.13472 | 0.13472 | 0.0 | 0.23 Comm | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.475 | 0.475 | 0.475 | 0.0 | 0.81 Other | | 0.04056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7360 ave 7360 max 7360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609516 ave 609516 max 609516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609516 Ave neighs/atom = 152.379 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208819726359, Press = 42.817549384438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8532.342 -8532.342 -8709.3106 -8709.3106 342.35763 342.35763 85564.078 85564.078 -470.73617 -470.73617 33000 -8548.1421 -8548.1421 -8717.1664 -8717.1664 326.98893 326.98893 85715.509 85715.509 -1020.0793 -1020.0793 Loop time of 60.1737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.715 hours/ns, 16.619 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.467 | 59.467 | 59.467 | 0.0 | 98.83 Neigh | 0.15423 | 0.15423 | 0.15423 | 0.0 | 0.26 Comm | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32252 | 0.32252 | 0.32252 | 0.0 | 0.54 Other | | 0.06046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608094 ave 608094 max 608094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608094 Ave neighs/atom = 152.024 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165161322745, Press = 41.3067607930674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8548.1421 -8548.1421 -8717.1664 -8717.1664 326.98893 326.98893 85715.509 85715.509 -1020.0793 -1020.0793 34000 -8555.9624 -8555.9624 -8724.8358 -8724.8358 326.69696 326.69696 85927.276 85927.276 -755.11577 -755.11577 Loop time of 60.11 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.697 hours/ns, 16.636 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.406 | 59.406 | 59.406 | 0.0 | 98.83 Neigh | 0.095218 | 0.095218 | 0.095218 | 0.0 | 0.16 Comm | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.25 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.38991 | 0.38991 | 0.38991 | 0.0 | 0.65 Other | | 0.07066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7335 ave 7335 max 7335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607322 ave 607322 max 607322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607322 Ave neighs/atom = 151.831 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209169239845, Press = 40.91757672633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8555.9624 -8555.9624 -8724.8358 -8724.8358 326.69696 326.69696 85927.276 85927.276 -755.11577 -755.11577 35000 -8557.5387 -8557.5387 -8730.5999 -8730.5999 334.79859 334.79859 86091.175 86091.175 1984.2539 1984.2539 Loop time of 58.713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.309 hours/ns, 17.032 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.998 | 57.998 | 57.998 | 0.0 | 98.78 Neigh | 0.077763 | 0.077763 | 0.077763 | 0.0 | 0.13 Comm | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38788 | 0.38788 | 0.38788 | 0.0 | 0.66 Other | | 0.08056 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7335 ave 7335 max 7335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605340 ave 605340 max 605340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605340 Ave neighs/atom = 151.335 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162724942056, Press = 39.5926478740706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8557.5387 -8557.5387 -8730.5999 -8730.5999 334.79859 334.79859 86091.175 86091.175 1984.2539 1984.2539 36000 -8575.5656 -8575.5656 -8743.4315 -8743.4315 324.74798 324.74798 86301.641 86301.641 -1074.6406 -1074.6406 Loop time of 57.4054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.946 hours/ns, 17.420 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.7 | 56.7 | 56.7 | 0.0 | 98.77 Neigh | 0.083949 | 0.083949 | 0.083949 | 0.0 | 0.15 Comm | 0.20858 | 0.20858 | 0.20858 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37185 | 0.37185 | 0.37185 | 0.0 | 0.65 Other | | 0.04071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7329 ave 7329 max 7329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604548 ave 604548 max 604548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604548 Ave neighs/atom = 151.137 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193519080932, Press = 38.2077204920485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8575.5656 -8575.5656 -8743.4315 -8743.4315 324.74798 324.74798 86301.641 86301.641 -1074.6406 -1074.6406 37000 -8568.6736 -8568.6736 -8742.0053 -8742.0053 335.32182 335.32182 86385.966 86385.966 3328.1022 3328.1022 Loop time of 57.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.101 hours/ns, 17.252 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.378 | 57.378 | 57.378 | 0.0 | 98.99 Neigh | 0.098449 | 0.098449 | 0.098449 | 0.0 | 0.17 Comm | 0.069125 | 0.069125 | 0.069125 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37667 | 0.37667 | 0.37667 | 0.0 | 0.65 Other | | 0.04091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7324 ave 7324 max 7324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604078 ave 604078 max 604078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604078 Ave neighs/atom = 151.019 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174310863759, Press = 36.9461886035659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8568.6736 -8568.6736 -8742.0053 -8742.0053 335.32182 335.32182 86385.966 86385.966 3328.1022 3328.1022 38000 -8597.2493 -8597.2493 -8766.8996 -8766.8996 328.19998 328.19998 86645.558 86645.558 -557.87931 -557.87931 Loop time of 58.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.338 hours/ns, 17.002 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.052 | 58.052 | 58.052 | 0.0 | 98.70 Neigh | 0.20315 | 0.20315 | 0.20315 | 0.0 | 0.35 Comm | 0.088536 | 0.088536 | 0.088536 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45159 | 0.45159 | 0.45159 | 0.0 | 0.77 Other | | 0.0205 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7306 ave 7306 max 7306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601932 ave 601932 max 601932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601932 Ave neighs/atom = 150.483 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195196447825, Press = 35.717092976593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8597.2493 -8597.2493 -8766.8996 -8766.8996 328.19998 328.19998 86645.558 86645.558 -557.87931 -557.87931 39000 -8594.2912 -8594.2912 -8768.1104 -8768.1104 336.26491 336.26491 86761.313 86761.313 -4354.4296 -4354.4296 Loop time of 57.7467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.041 hours/ns, 17.317 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.04 | 57.04 | 57.04 | 0.0 | 98.78 Neigh | 0.092925 | 0.092925 | 0.092925 | 0.0 | 0.16 Comm | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.29 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.40498 | 0.40498 | 0.40498 | 0.0 | 0.70 Other | | 0.04042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7327 ave 7327 max 7327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602320 ave 602320 max 602320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602320 Ave neighs/atom = 150.58 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184903489497, Press = 35.1074677281632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8594.2912 -8594.2912 -8768.1104 -8768.1104 336.26491 336.26491 86761.313 86761.313 -4354.4296 -4354.4296 40000 -8611.0613 -8611.0613 -8781.6552 -8781.6552 330.02539 330.02539 86850.74 86850.74 1886.9842 1886.9842 Loop time of 57.2657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.907 hours/ns, 17.462 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.759 | 56.759 | 56.759 | 0.0 | 99.12 Neigh | 0.075799 | 0.075799 | 0.075799 | 0.0 | 0.13 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28186 | 0.28186 | 0.28186 | 0.0 | 0.49 Other | | 0.04046 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7317 ave 7317 max 7317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600970 ave 600970 max 600970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600970 Ave neighs/atom = 150.243 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17841807993, Press = 34.2903350857051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8611.0613 -8611.0613 -8781.6552 -8781.6552 330.02539 330.02539 86850.74 86850.74 1886.9842 1886.9842 41000 -8611.0096 -8611.0096 -8785.4026 -8785.4026 337.37508 337.37508 86945.997 86945.997 -763.61316 -763.61316 Loop time of 57.2166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.894 hours/ns, 17.477 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.675 | 56.675 | 56.675 | 0.0 | 99.05 Neigh | 0.092908 | 0.092908 | 0.092908 | 0.0 | 0.16 Comm | 0.12782 | 0.12782 | 0.12782 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.53 Other | | 0.02067 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7295 ave 7295 max 7295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600118 ave 600118 max 600118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600118 Ave neighs/atom = 150.03 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194751405223, Press = 32.5402106267719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8611.0096 -8611.0096 -8785.4026 -8785.4026 337.37508 337.37508 86945.997 86945.997 -763.61316 -763.61316 42000 -8621.3664 -8621.3664 -8795.6163 -8795.6163 337.09834 337.09834 87107.435 87107.435 1194.3619 1194.3619 Loop time of 55.614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.448 hours/ns, 17.981 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.998 | 54.998 | 54.998 | 0.0 | 98.89 Neigh | 0.076147 | 0.076147 | 0.076147 | 0.0 | 0.14 Comm | 0.12801 | 0.12801 | 0.12801 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.37165 | 0.37165 | 0.37165 | 0.0 | 0.67 Other | | 0.04045 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598510 ave 598510 max 598510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598510 Ave neighs/atom = 149.627 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179906482202, Press = 31.872844718367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8621.3664 -8621.3664 -8795.6163 -8795.6163 337.09834 337.09834 87107.435 87107.435 1194.3619 1194.3619 43000 -8633.0897 -8633.0897 -8804.0084 -8804.0084 330.65398 330.65398 87186.179 87186.179 3115.4212 3115.4212 Loop time of 56.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.587 hours/ns, 17.821 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.387 | 55.387 | 55.387 | 0.0 | 98.70 Neigh | 0.075853 | 0.075853 | 0.075853 | 0.0 | 0.14 Comm | 0.20865 | 0.20865 | 0.20865 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40229 | 0.40229 | 0.40229 | 0.0 | 0.72 Other | | 0.04072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598518 ave 598518 max 598518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598518 Ave neighs/atom = 149.63 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180938668808, Press = 32.063295923962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8633.0897 -8633.0897 -8804.0084 -8804.0084 330.65398 330.65398 87186.179 87186.179 3115.4212 3115.4212 44000 -8636.8482 -8636.8482 -8813.5921 -8813.5921 341.92301 341.92301 87390.899 87390.899 71.734482 71.734482 Loop time of 56.6729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.742 hours/ns, 17.645 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.058 | 56.058 | 56.058 | 0.0 | 98.92 Neigh | 0.065478 | 0.065478 | 0.065478 | 0.0 | 0.12 Comm | 0.087578 | 0.087578 | 0.087578 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40111 | 0.40111 | 0.40111 | 0.0 | 0.71 Other | | 0.0605 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597904 ave 597904 max 597904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597904 Ave neighs/atom = 149.476 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19013150472, Press = 31.3388673907212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8636.8482 -8636.8482 -8813.5921 -8813.5921 341.92301 341.92301 87390.899 87390.899 71.734482 71.734482 45000 -8651.1909 -8651.1909 -8821.1681 -8821.1681 328.8324 328.8324 87488.261 87488.261 2203.4647 2203.4647 Loop time of 55.2259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.341 hours/ns, 18.107 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.541 | 54.541 | 54.541 | 0.0 | 98.76 Neigh | 0.13591 | 0.13591 | 0.13591 | 0.0 | 0.25 Comm | 0.087801 | 0.087801 | 0.087801 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44093 | 0.44093 | 0.44093 | 0.0 | 0.80 Other | | 0.02041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597076 ave 597076 max 597076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597076 Ave neighs/atom = 149.269 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175048814915, Press = 30.4869144571949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8651.1909 -8651.1909 -8821.1681 -8821.1681 328.8324 328.8324 87488.261 87488.261 2203.4647 2203.4647 46000 -8648.0728 -8648.0728 -8821.5582 -8821.5582 335.61931 335.61931 87627.925 87627.925 470.98656 470.98656 Loop time of 54.1054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.029 hours/ns, 18.482 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.543 | 53.543 | 53.543 | 0.0 | 98.96 Neigh | 0.07338 | 0.07338 | 0.07338 | 0.0 | 0.14 Comm | 0.087402 | 0.087402 | 0.087402 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34128 | 0.34128 | 0.34128 | 0.0 | 0.63 Other | | 0.06069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596168 ave 596168 max 596168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596168 Ave neighs/atom = 149.042 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181127239721, Press = 29.9020910566593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8648.0728 -8648.0728 -8821.5582 -8821.5582 335.61931 335.61931 87627.925 87627.925 470.98656 470.98656 47000 -8666.74 -8666.74 -8837.4802 -8837.4802 330.30837 330.30837 87918.327 87918.327 -1732.2223 -1732.2223 Loop time of 56.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.822 hours/ns, 17.556 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.425 | 56.425 | 56.425 | 0.0 | 99.06 Neigh | 0.07681 | 0.07681 | 0.07681 | 0.0 | 0.13 Comm | 0.087648 | 0.087648 | 0.087648 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3309 | 0.3309 | 0.3309 | 0.0 | 0.58 Other | | 0.0404 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594732 ave 594732 max 594732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594732 Ave neighs/atom = 148.683 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174332551451, Press = 28.4871824346085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8666.74 -8666.74 -8837.4802 -8837.4802 330.30837 330.30837 87918.327 87918.327 -1732.2223 -1732.2223 48000 -8668.4074 -8668.4074 -8841.2245 -8841.2245 334.32652 334.32652 87957.387 87957.387 57.77777 57.77777 Loop time of 54.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.342 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.849 | 53.849 | 53.849 | 0.0 | 98.77 Neigh | 0.050588 | 0.050588 | 0.050588 | 0.0 | 0.09 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41125 | 0.41125 | 0.41125 | 0.0 | 0.75 Other | | 0.08053 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593120 ave 593120 max 593120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593120 Ave neighs/atom = 148.28 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.190282014457, Press = 28.4541143689624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8668.4074 -8668.4074 -8841.2245 -8841.2245 334.32652 334.32652 87957.387 87957.387 57.77777 57.77777 49000 -8677.7077 -8677.7077 -8849.0251 -8849.0251 331.42516 331.42516 88041.107 88041.107 3540.0355 3540.0355 Loop time of 54.8505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.236 hours/ns, 18.231 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.223 | 54.223 | 54.223 | 0.0 | 98.86 Neigh | 0.094964 | 0.094964 | 0.094964 | 0.0 | 0.17 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3874 | 0.3874 | 0.3874 | 0.0 | 0.71 Other | | 0.03739 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592644 ave 592644 max 592644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592644 Ave neighs/atom = 148.161 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172387807341, Press = 28.3248966263882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8677.7077 -8677.7077 -8849.0251 -8849.0251 331.42516 331.42516 88041.107 88041.107 3540.0355 3540.0355 50000 -8684.3865 -8684.3865 -8857.0669 -8857.0669 334.06208 334.06208 88304.103 88304.103 1948.4668 1948.4668 Loop time of 54.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.224 hours/ns, 18.247 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 98.88 Neigh | 0.076256 | 0.076256 | 0.076256 | 0.0 | 0.14 Comm | 0.087137 | 0.087137 | 0.087137 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37225 | 0.37225 | 0.37225 | 0.0 | 0.68 Other | | 0.08068 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591180 ave 591180 max 591180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591180 Ave neighs/atom = 147.795 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.188982892498, Press = 27.0599507835656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8684.3865 -8684.3865 -8857.0669 -8857.0669 334.06208 334.06208 88304.103 88304.103 1948.4668 1948.4668 51000 -8691.3349 -8691.3349 -8861.1633 -8861.1633 328.54471 328.54471 88528.763 88528.763 -1467.7739 -1467.7739 Loop time of 54.1334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.037 hours/ns, 18.473 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.492 | 53.492 | 53.492 | 0.0 | 98.82 Neigh | 0.097637 | 0.097637 | 0.097637 | 0.0 | 0.18 Comm | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32302 | 0.32302 | 0.32302 | 0.0 | 0.60 Other | | 0.06046 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589390 ave 589390 max 589390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589390 Ave neighs/atom = 147.347 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173892715886, Press = 27.2071698037833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8691.3349 -8691.3349 -8861.1633 -8861.1633 328.54471 328.54471 88528.763 88528.763 -1467.7739 -1467.7739 52000 -8698.6811 -8698.6811 -8869.9889 -8869.9889 331.40664 331.40664 88658.446 88658.446 -555.10567 -555.10567 Loop time of 54.3592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.100 hours/ns, 18.396 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.901 | 53.901 | 53.901 | 0.0 | 99.16 Neigh | 0.075042 | 0.075042 | 0.075042 | 0.0 | 0.14 Comm | 0.087548 | 0.087548 | 0.087548 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27504 | 0.27504 | 0.27504 | 0.0 | 0.51 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588850 ave 588850 max 588850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588850 Ave neighs/atom = 147.213 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187071164447, Press = 26.2095962092249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8698.6811 -8698.6811 -8869.9889 -8869.9889 331.40664 331.40664 88658.446 88658.446 -555.10567 -555.10567 53000 -8706.2874 -8706.2874 -8879.2734 -8879.2734 334.65307 334.65307 88946.604 88946.604 -394.04178 -394.04178 Loop time of 52.7878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.663 hours/ns, 18.944 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.127 | 52.127 | 52.127 | 0.0 | 98.75 Neigh | 0.17065 | 0.17065 | 0.17065 | 0.0 | 0.32 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32165 | 0.32165 | 0.32165 | 0.0 | 0.61 Other | | 0.04032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586736 ave 586736 max 586736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586736 Ave neighs/atom = 146.684 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186536259268, Press = 25.6969438010962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8706.2874 -8706.2874 -8879.2734 -8879.2734 334.65307 334.65307 88946.604 88946.604 -394.04178 -394.04178 54000 -8718.4814 -8718.4814 -8890.2688 -8890.2688 332.33443 332.33443 89074.055 89074.055 -549.04549 -549.04549 Loop time of 52.4365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.566 hours/ns, 19.071 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.764 | 51.764 | 51.764 | 0.0 | 98.72 Neigh | 0.10514 | 0.10514 | 0.10514 | 0.0 | 0.20 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4185 | 0.4185 | 0.4185 | 0.0 | 0.80 Other | | 0.04064 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585952 ave 585952 max 585952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585952 Ave neighs/atom = 146.488 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233036863475, Press = 24.8535594779877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8718.4814 -8718.4814 -8890.2688 -8890.2688 332.33443 332.33443 89074.055 89074.055 -549.04549 -549.04549 55000 -8726.1131 -8726.1131 -8899.8861 -8899.8861 336.17573 336.17573 89208.512 89208.512 -2615.0385 -2615.0385 Loop time of 53.2843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.801 hours/ns, 18.767 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.763 | 52.763 | 52.763 | 0.0 | 99.02 Neigh | 0.093102 | 0.093102 | 0.093102 | 0.0 | 0.17 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26042 | 0.26042 | 0.26042 | 0.0 | 0.49 Other | | 0.04037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585028 ave 585028 max 585028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585028 Ave neighs/atom = 146.257 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.254567646693, Press = 24.174403903251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8726.1131 -8726.1131 -8899.8861 -8899.8861 336.17573 336.17573 89208.512 89208.512 -2615.0385 -2615.0385 56000 -8738.3314 -8738.3314 -8907.6221 -8907.6221 327.50437 327.50437 89266.734 89266.734 -1684.9766 -1684.9766 Loop time of 53.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.968 hours/ns, 18.558 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.142 | 53.142 | 53.142 | 0.0 | 98.62 Neigh | 0.17129 | 0.17129 | 0.17129 | 0.0 | 0.32 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3622 | 0.3622 | 0.3622 | 0.0 | 0.67 Other | | 0.08024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584800 ave 584800 max 584800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584800 Ave neighs/atom = 146.2 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.275579605225, Press = 24.278074209333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8738.3314 -8738.3314 -8907.6221 -8907.6221 327.50437 327.50437 89266.734 89266.734 -1684.9766 -1684.9766 57000 -8749.3689 -8749.3689 -8922.0842 -8922.0842 334.12952 334.12952 89328.518 89328.518 -428.83627 -428.83627 Loop time of 55.3311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.370 hours/ns, 18.073 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.633 | 54.633 | 54.633 | 0.0 | 98.74 Neigh | 0.076798 | 0.076798 | 0.076798 | 0.0 | 0.14 Comm | 0.067395 | 0.067395 | 0.067395 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47007 | 0.47007 | 0.47007 | 0.0 | 0.85 Other | | 0.08339 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584132 ave 584132 max 584132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584132 Ave neighs/atom = 146.033 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.259665079339, Press = 23.3328065670409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8749.3689 -8749.3689 -8922.0842 -8922.0842 334.12952 334.12952 89328.518 89328.518 -428.83627 -428.83627 58000 -8768.0181 -8768.0181 -8936.8439 -8936.8439 326.60491 326.60491 89567.836 89567.836 -58.568266 -58.568266 Loop time of 55.0557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.293 hours/ns, 18.163 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.462 | 54.462 | 54.462 | 0.0 | 98.92 Neigh | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.24 Comm | 0.08751 | 0.08751 | 0.08751 | 0.0 | 0.16 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.35172 | 0.35172 | 0.35172 | 0.0 | 0.64 Other | | 0.02031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583936 ave 583936 max 583936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583936 Ave neighs/atom = 145.984 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263200994935, Press = 22.8112811439922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8768.0181 -8768.0181 -8936.8439 -8936.8439 326.60491 326.60491 89567.836 89567.836 -58.568266 -58.568266 59000 -8770.0758 -8770.0758 -8944.7957 -8944.7957 338.00754 338.00754 89609.192 89609.192 -276.97737 -276.97737 Loop time of 53.8631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.962 hours/ns, 18.566 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.278 | 53.278 | 53.278 | 0.0 | 98.91 Neigh | 0.076728 | 0.076728 | 0.076728 | 0.0 | 0.14 Comm | 0.086834 | 0.086834 | 0.086834 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36155 | 0.36155 | 0.36155 | 0.0 | 0.67 Other | | 0.06032 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583122 ave 583122 max 583122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583122 Ave neighs/atom = 145.78 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.258432709801, Press = 22.840365070615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8770.0758 -8770.0758 -8944.7957 -8944.7957 338.00754 338.00754 89609.192 89609.192 -276.97737 -276.97737 60000 -8776.0308 -8776.0308 -8948.0085 -8948.0085 332.70259 332.70259 89695.478 89695.478 2136.3239 2136.3239 Loop time of 53.427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.713 | 52.713 | 52.713 | 0.0 | 98.66 Neigh | 0.096197 | 0.096197 | 0.096197 | 0.0 | 0.18 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4399 | 0.4399 | 0.4399 | 0.0 | 0.82 Other | | 0.06011 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581500 ave 581500 max 581500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581500 Ave neighs/atom = 145.375 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239869643101, Press = 23.1136259913268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8776.0308 -8776.0308 -8948.0085 -8948.0085 332.70259 332.70259 89695.478 89695.478 2136.3239 2136.3239 61000 -8778.7084 -8778.7084 -8950.6274 -8950.6274 332.58898 332.58898 89687.233 89687.233 -199.50951 -199.50951 Loop time of 55.1159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.310 hours/ns, 18.144 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.42 | 54.42 | 54.42 | 0.0 | 98.74 Neigh | 0.096803 | 0.096803 | 0.096803 | 0.0 | 0.18 Comm | 0.087198 | 0.087198 | 0.087198 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4717 | 0.4717 | 0.4717 | 0.0 | 0.86 Other | | 0.04042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581960 ave 581960 max 581960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581960 Ave neighs/atom = 145.49 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205587596448, Press = 21.361848544019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8778.7084 -8778.7084 -8950.6274 -8950.6274 332.58898 332.58898 89687.233 89687.233 -199.50951 -199.50951 62000 -8776.4484 -8776.4484 -8949.5512 -8949.5512 334.87912 334.87912 89731.613 89731.613 1377.8772 1377.8772 Loop time of 53.4838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.857 hours/ns, 18.697 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.812 | 52.812 | 52.812 | 0.0 | 98.74 Neigh | 0.077107 | 0.077107 | 0.077107 | 0.0 | 0.14 Comm | 0.087293 | 0.087293 | 0.087293 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48717 | 0.48717 | 0.48717 | 0.0 | 0.91 Other | | 0.02054 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581968 ave 581968 max 581968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581968 Ave neighs/atom = 145.492 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208807438041, Press = 21.8234270364735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8776.4484 -8776.4484 -8949.5512 -8949.5512 334.87912 334.87912 89731.613 89731.613 1377.8772 1377.8772 63000 -8783.4901 -8783.4901 -8957.1658 -8957.1658 335.98733 335.98733 89845.031 89845.031 -604.97708 -604.97708 Loop time of 55.1619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.323 hours/ns, 18.128 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.686 | 54.686 | 54.686 | 0.0 | 99.14 Neigh | 0.054728 | 0.054728 | 0.054728 | 0.0 | 0.10 Comm | 0.087146 | 0.087146 | 0.087146 | 0.0 | 0.16 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.27398 | 0.27398 | 0.27398 | 0.0 | 0.50 Other | | 0.06014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581652 ave 581652 max 581652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581652 Ave neighs/atom = 145.413 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200105240743, Press = 21.1077629028388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8783.4901 -8783.4901 -8957.1658 -8957.1658 335.98733 335.98733 89845.031 89845.031 -604.97708 -604.97708 64000 -8792.5157 -8792.5157 -8964.1356 -8964.1356 332.01029 332.01029 89968.124 89968.124 -2575.192 -2575.192 Loop time of 52.9489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.708 hours/ns, 18.886 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.388 | 52.388 | 52.388 | 0.0 | 98.94 Neigh | 0.071065 | 0.071065 | 0.071065 | 0.0 | 0.13 Comm | 0.086719 | 0.086719 | 0.086719 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38304 | 0.38304 | 0.38304 | 0.0 | 0.72 Other | | 0.02031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580618 ave 580618 max 580618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580618 Ave neighs/atom = 145.155 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180951177461, Press = 21.1133823147281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8792.5157 -8792.5157 -8964.1356 -8964.1356 332.01029 332.01029 89968.124 89968.124 -2575.192 -2575.192 65000 -8793.4225 -8793.4225 -8964.276 -8964.276 330.52755 330.52755 89960.987 89960.987 37.295827 37.295827 Loop time of 54.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.180 hours/ns, 18.299 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.999 | 53.999 | 53.999 | 0.0 | 98.81 Neigh | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.11 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4218 | 0.4218 | 0.4218 | 0.0 | 0.77 Other | | 0.04067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580468 ave 580468 max 580468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580468 Ave neighs/atom = 145.117 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178155915775, Press = 20.696785057077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8793.4225 -8793.4225 -8964.276 -8964.276 330.52755 330.52755 89960.987 89960.987 37.295827 37.295827 66000 -8797.143 -8797.143 -8969.6407 -8969.6407 333.70856 333.70856 89995.356 89995.356 -3063.5571 -3063.5571 Loop time of 54.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.250 hours/ns, 18.215 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.302 | 54.302 | 54.302 | 0.0 | 98.91 Neigh | 0.075978 | 0.075978 | 0.075978 | 0.0 | 0.14 Comm | 0.06728 | 0.06728 | 0.06728 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43244 | 0.43244 | 0.43244 | 0.0 | 0.79 Other | | 0.02074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580218 ave 580218 max 580218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580218 Ave neighs/atom = 145.054 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156965552254, Press = 19.7967083092896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8797.143 -8797.143 -8969.6407 -8969.6407 333.70856 333.70856 89995.356 89995.356 -3063.5571 -3063.5571 67000 -8797.5677 -8797.5677 -8970.0705 -8970.0705 333.71824 333.71824 89985.551 89985.551 3425.8186 3425.8186 Loop time of 54.3801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.106 hours/ns, 18.389 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.772 | 53.772 | 53.772 | 0.0 | 98.88 Neigh | 0.058584 | 0.058584 | 0.058584 | 0.0 | 0.11 Comm | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34234 | 0.34234 | 0.34234 | 0.0 | 0.63 Other | | 0.04054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580362 ave 580362 max 580362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580362 Ave neighs/atom = 145.09 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176923172335, Press = 19.9843003685334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8797.5677 -8797.5677 -8970.0705 -8970.0705 333.71824 333.71824 89985.551 89985.551 3425.8186 3425.8186 68000 -8800.3896 -8800.3896 -8973.0196 -8973.0196 333.96449 333.96449 90037.352 90037.352 3757.3378 3757.3378 Loop time of 54.5064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.833 | 53.833 | 53.833 | 0.0 | 98.76 Neigh | 0.093914 | 0.093914 | 0.093914 | 0.0 | 0.17 Comm | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33546 | 0.33546 | 0.33546 | 0.0 | 0.62 Other | | 0.07605 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579672 ave 579672 max 579672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579672 Ave neighs/atom = 144.918 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.185252343428, Press = 19.4464520426249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8800.3896 -8800.3896 -8973.0196 -8973.0196 333.96449 333.96449 90037.352 90037.352 3757.3378 3757.3378 69000 -8799.6861 -8799.6861 -8972.7673 -8972.7673 334.83738 334.83738 90134.118 90134.118 309.45744 309.45744 Loop time of 53.0632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.740 hours/ns, 18.845 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.512 | 52.512 | 52.512 | 0.0 | 98.96 Neigh | 0.065106 | 0.065106 | 0.065106 | 0.0 | 0.12 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32137 | 0.32137 | 0.32137 | 0.0 | 0.61 Other | | 0.0402 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579626 ave 579626 max 579626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579626 Ave neighs/atom = 144.906 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18878940795, Press = 18.8949354318395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8799.6861 -8799.6861 -8972.7673 -8972.7673 334.83738 334.83738 90134.118 90134.118 309.45744 309.45744 70000 -8806.1419 -8806.1419 -8978.3774 -8978.3774 333.20132 333.20132 90148.871 90148.871 2798.0713 2798.0713 Loop time of 53.2273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.787 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.592 | 52.592 | 52.592 | 0.0 | 98.81 Neigh | 0.036734 | 0.036734 | 0.036734 | 0.0 | 0.07 Comm | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39143 | 0.39143 | 0.39143 | 0.0 | 0.74 Other | | 0.04061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579524 ave 579524 max 579524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579524 Ave neighs/atom = 144.881 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225350699098, Press = 18.9192083041737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8806.1419 -8806.1419 -8978.3774 -8978.3774 333.20132 333.20132 90148.871 90148.871 2798.0713 2798.0713 71000 -8807.7286 -8807.7286 -8982.8174 -8982.8174 338.72122 338.72122 90198.457 90198.457 -494.82896 -494.82896 Loop time of 54.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.232 | 53.232 | 53.232 | 0.0 | 98.51 Neigh | 0.075794 | 0.075794 | 0.075794 | 0.0 | 0.14 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48086 | 0.48086 | 0.48086 | 0.0 | 0.89 Other | | 0.0401 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579006 ave 579006 max 579006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579006 Ave neighs/atom = 144.751 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204098998985, Press = 18.6388165597056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8807.7286 -8807.7286 -8982.8174 -8982.8174 338.72122 338.72122 90198.457 90198.457 -494.82896 -494.82896 72000 -8813.1867 -8813.1867 -8983.7136 -8983.7136 329.89589 329.89589 90250.754 90250.754 493.52013 493.52013 Loop time of 55.5765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.438 hours/ns, 17.993 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.883 | 54.883 | 54.883 | 0.0 | 98.75 Neigh | 0.075097 | 0.075097 | 0.075097 | 0.0 | 0.14 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38099 | 0.38099 | 0.38099 | 0.0 | 0.69 Other | | 0.0704 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578850 ave 578850 max 578850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578850 Ave neighs/atom = 144.713 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210761679837, Press = 18.3499533129343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8813.1867 -8813.1867 -8983.7136 -8983.7136 329.89589 329.89589 90250.754 90250.754 493.52013 493.52013 73000 -8810.4563 -8810.4563 -8988.1217 -8988.1217 343.70582 343.70582 90315.529 90315.529 -694.84351 -694.84351 Loop time of 53.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.857 hours/ns, 18.697 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.838 | 52.838 | 52.838 | 0.0 | 98.79 Neigh | 0.037717 | 0.037717 | 0.037717 | 0.0 | 0.07 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4319 | 0.4319 | 0.4319 | 0.0 | 0.81 Other | | 0.02051 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578090 ave 578090 max 578090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578090 Ave neighs/atom = 144.523 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.244246498964, Press = 17.8904074927234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8810.4563 -8810.4563 -8988.1217 -8988.1217 343.70582 343.70582 90315.529 90315.529 -694.84351 -694.84351 74000 -8819.5813 -8819.5813 -8992.502 -8992.502 334.52684 334.52684 90414.518 90414.518 -2034.8861 -2034.8861 Loop time of 52.8075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.669 hours/ns, 18.937 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.321 | 52.321 | 52.321 | 0.0 | 99.08 Neigh | 0.036479 | 0.036479 | 0.036479 | 0.0 | 0.07 Comm | 0.087237 | 0.087237 | 0.087237 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30233 | 0.30233 | 0.30233 | 0.0 | 0.57 Other | | 0.06062 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578490 ave 578490 max 578490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578490 Ave neighs/atom = 144.623 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.244169206861, Press = 17.4667445764195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8819.5813 -8819.5813 -8992.502 -8992.502 334.52684 334.52684 90414.518 90414.518 -2034.8861 -2034.8861 75000 -8825.6872 -8825.6872 -8997.122 -8997.122 331.65216 331.65216 90331.058 90331.058 1016.3313 1016.3313 Loop time of 54.646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.039 | 54.039 | 54.039 | 0.0 | 98.89 Neigh | 0.077592 | 0.077592 | 0.077592 | 0.0 | 0.14 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36477 | 0.36477 | 0.36477 | 0.0 | 0.67 Other | | 0.03768 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577812 ave 577812 max 577812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577812 Ave neighs/atom = 144.453 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263241392187, Press = 17.3514313994036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8825.6872 -8825.6872 -8997.122 -8997.122 331.65216 331.65216 90331.058 90331.058 1016.3313 1016.3313 76000 -8824.5944 -8824.5944 -8997.728 -8997.728 334.93874 334.93874 90497.033 90497.033 1479.7689 1479.7689 Loop time of 53.1066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.752 hours/ns, 18.830 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.393 | 52.393 | 52.393 | 0.0 | 98.66 Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.25 Comm | 0.086962 | 0.086962 | 0.086962 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45152 | 0.45152 | 0.45152 | 0.0 | 0.85 Other | | 0.0403 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576950 ave 576950 max 576950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576950 Ave neighs/atom = 144.238 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.253677263323, Press = 17.6629944007919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8824.5944 -8824.5944 -8997.728 -8997.728 334.93874 334.93874 90497.033 90497.033 1479.7689 1479.7689 77000 -8830.8679 -8830.8679 -9001.1318 -9001.1318 329.38707 329.38707 90552.854 90552.854 2217.0912 2217.0912 Loop time of 52.9317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.703 hours/ns, 18.892 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.284 | 52.284 | 52.284 | 0.0 | 98.78 Neigh | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.07 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44119 | 0.44119 | 0.44119 | 0.0 | 0.83 Other | | 0.02046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577172 ave 577172 max 577172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577172 Ave neighs/atom = 144.293 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280351671632, Press = 17.4578526873762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8830.8679 -8830.8679 -9001.1318 -9001.1318 329.38707 329.38707 90552.854 90552.854 2217.0912 2217.0912 78000 -8827.5999 -8827.5999 -9002.5338 -9002.5338 338.42141 338.42141 90676.026 90676.026 -742.42265 -742.42265 Loop time of 59.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.460 hours/ns, 16.875 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.605 | 58.605 | 58.605 | 0.0 | 98.90 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 0.06 Comm | 0.18641 | 0.18641 | 0.18641 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37959 | 0.37959 | 0.37959 | 0.0 | 0.64 Other | | 0.05047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576700 ave 576700 max 576700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576700 Ave neighs/atom = 144.175 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.283706971275, Press = 16.6481171930937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8827.5999 -8827.5999 -9002.5338 -9002.5338 338.42141 338.42141 90676.026 90676.026 -742.42265 -742.42265 79000 -8832.4177 -8832.4177 -9006.0333 -9006.0333 335.87102 335.87102 90745.596 90745.596 718.15492 718.15492 Loop time of 60.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.842 hours/ns, 16.494 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.954 | 59.954 | 59.954 | 0.0 | 98.89 Neigh | 0.094441 | 0.094441 | 0.094441 | 0.0 | 0.16 Comm | 0.18689 | 0.18689 | 0.18689 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 0.58 Other | | 0.0401 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575560 ave 575560 max 575560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575560 Ave neighs/atom = 143.89 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274413693445, Press = 17.0937959378684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8832.4177 -8832.4177 -9006.0333 -9006.0333 335.87102 335.87102 90745.596 90745.596 718.15492 718.15492 80000 -8836.8138 -8836.8138 -9007.119 -9007.119 329.46703 329.46703 90775.694 90775.694 -3646.5899 -3646.5899 Loop time of 59.7407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.595 hours/ns, 16.739 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.845 | 58.845 | 58.845 | 0.0 | 98.50 Neigh | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.06 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58004 | 0.58004 | 0.58004 | 0.0 | 0.97 Other | | 0.06032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575624 ave 575624 max 575624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575624 Ave neighs/atom = 143.906 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271437033531, Press = 15.9364115587586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8836.8138 -8836.8138 -9007.119 -9007.119 329.46703 329.46703 90775.694 90775.694 -3646.5899 -3646.5899 81000 -8835.242 -8835.242 -9008.2972 -9008.2972 334.78703 334.78703 90731.677 90731.677 -593.01273 -593.01273 Loop time of 57.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.394 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.774 | 56.774 | 56.774 | 0.0 | 98.75 Neigh | 0.056017 | 0.056017 | 0.056017 | 0.0 | 0.10 Comm | 0.13505 | 0.13505 | 0.13505 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50554 | 0.50554 | 0.50554 | 0.0 | 0.88 Other | | 0.02011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575796 ave 575796 max 575796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575796 Ave neighs/atom = 143.949 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274057981293, Press = 16.2367376708228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8835.242 -8835.242 -9008.2972 -9008.2972 334.78703 334.78703 90731.677 90731.677 -593.01273 -593.01273 82000 -8835.6961 -8835.6961 -9010.531 -9010.531 338.22992 338.22992 90854.767 90854.767 -3659.9177 -3659.9177 Loop time of 57.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.956 hours/ns, 17.409 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.767 | 56.767 | 56.767 | 0.0 | 98.83 Neigh | 0.076079 | 0.076079 | 0.076079 | 0.0 | 0.13 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36012 | 0.36012 | 0.36012 | 0.0 | 0.63 Other | | 0.04025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575518 ave 575518 max 575518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575518 Ave neighs/atom = 143.88 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274083377731, Press = 15.8782261230644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8835.6961 -8835.6961 -9010.531 -9010.531 338.22992 338.22992 90854.767 90854.767 -3659.9177 -3659.9177 83000 -8841.6759 -8841.6759 -9016.2654 -9016.2654 337.75527 337.75527 90843.216 90843.216 588.54279 588.54279 Loop time of 57.6883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.025 hours/ns, 17.335 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.996 | 56.996 | 56.996 | 0.0 | 98.80 Neigh | 0.0547 | 0.0547 | 0.0547 | 0.0 | 0.09 Comm | 0.12667 | 0.12667 | 0.12667 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49095 | 0.49095 | 0.49095 | 0.0 | 0.85 Other | | 0.02017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574824 ave 574824 max 574824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574824 Ave neighs/atom = 143.706 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.306099439089, Press = 16.0441776638264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8841.6759 -8841.6759 -9016.2654 -9016.2654 337.75527 337.75527 90843.216 90843.216 588.54279 588.54279 84000 -8841.5795 -8841.5795 -9014.1507 -9014.1507 333.85056 333.85056 90851.933 90851.933 2762.2407 2762.2407 Loop time of 64.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.017 hours/ns, 15.417 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.116 | 64.116 | 64.116 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24635 | 0.24635 | 0.24635 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47927 | 0.47927 | 0.47927 | 0.0 | 0.74 Other | | 0.02014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575196 ave 575196 max 575196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575196 Ave neighs/atom = 143.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313270765208, Press = 15.4404265007384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8841.5795 -8841.5795 -9014.1507 -9014.1507 333.85056 333.85056 90851.933 90851.933 2762.2407 2762.2407 85000 -8845.1045 -8845.1045 -9015.1408 -9015.1408 328.94684 328.94684 90993.261 90993.261 -681.31797 -681.31797 Loop time of 65.3009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.139 hours/ns, 15.314 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.476 | 64.476 | 64.476 | 0.0 | 98.74 Neigh | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.09 Comm | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.19 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.55955 | 0.55955 | 0.55955 | 0.0 | 0.86 Other | | 0.08046 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574196 ave 574196 max 574196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574196 Ave neighs/atom = 143.549 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.341919005838, Press = 15.8934921441485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8845.1045 -8845.1045 -9015.1408 -9015.1408 328.94684 328.94684 90993.261 90993.261 -681.31797 -681.31797 86000 -8839.0372 -8839.0372 -9011.7128 -9011.7128 334.05258 334.05258 90942.31 90942.31 -128.10321 -128.10321 Loop time of 66.057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.349 hours/ns, 15.138 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.282 | 65.282 | 65.282 | 0.0 | 98.83 Neigh | 0.057356 | 0.057356 | 0.057356 | 0.0 | 0.09 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4698 | 0.4698 | 0.4698 | 0.0 | 0.71 Other | | 0.1007 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574880 ave 574880 max 574880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574880 Ave neighs/atom = 143.72 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.34580117131, Press = 15.0179432750356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8839.0372 -8839.0372 -9011.7128 -9011.7128 334.05258 334.05258 90942.31 90942.31 -128.10321 -128.10321 87000 -8845.4672 -8845.4672 -9014.6257 -9014.6257 327.24867 327.24867 90901.058 90901.058 2309.1014 2309.1014 Loop time of 64.5721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.937 hours/ns, 15.487 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.947 | 63.947 | 63.947 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41905 | 0.41905 | 0.41905 | 0.0 | 0.65 Other | | 0.06011 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574806 ave 574806 max 574806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574806 Ave neighs/atom = 143.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347657546797, Press = 15.558584085786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8845.4672 -8845.4672 -9014.6257 -9014.6257 327.24867 327.24867 90901.058 90901.058 2309.1014 2309.1014 88000 -8843.9488 -8843.9488 -9018.6072 -9018.6072 337.88842 337.88842 90998.857 90998.857 307.44626 307.44626 Loop time of 65.0521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.070 hours/ns, 15.372 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.281 | 64.281 | 64.281 | 0.0 | 98.81 Neigh | 0.095579 | 0.095579 | 0.095579 | 0.0 | 0.15 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47965 | 0.47965 | 0.47965 | 0.0 | 0.74 Other | | 0.04014 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574434 ave 574434 max 574434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574434 Ave neighs/atom = 143.608 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36294958576, Press = 14.7928186492398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8843.9488 -8843.9488 -9018.6072 -9018.6072 337.88842 337.88842 90998.857 90998.857 307.44626 307.44626 89000 -8852.4753 -8852.4753 -9019.4978 -9019.4978 323.11637 323.11637 90988.701 90988.701 944.34794 944.34794 Loop time of 65.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.109 hours/ns, 15.340 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.504 | 64.504 | 64.504 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.56026 | 0.56026 | 0.56026 | 0.0 | 0.86 Other | | 0.02038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574106 ave 574106 max 574106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574106 Ave neighs/atom = 143.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345932958318, Press = 14.4026124127497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8852.4753 -8852.4753 -9019.4978 -9019.4978 323.11637 323.11637 90988.701 90988.701 944.34794 944.34794 90000 -8845.6248 -8845.6248 -9015.5908 -9015.5908 328.81086 328.81086 91059.065 91059.065 -76.8819 -76.8819 Loop time of 64.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.006 | 64.006 | 64.006 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085762 | 0.085762 | 0.085762 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31958 | 0.31958 | 0.31958 | 0.0 | 0.50 Other | | 0.08033 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574244 ave 574244 max 574244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574244 Ave neighs/atom = 143.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.322715160364, Press = 14.9675688131284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8845.6248 -8845.6248 -9015.5908 -9015.5908 328.81086 328.81086 91059.065 91059.065 -76.8819 -76.8819 91000 -8846.7936 -8846.7936 -9019.5101 -9019.5101 334.1319 334.1319 91083.626 91083.626 -654.68915 -654.68915 Loop time of 62.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.245 hours/ns, 16.108 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.216 | 61.216 | 61.216 | 0.0 | 98.61 Neigh | 0.037884 | 0.037884 | 0.037884 | 0.0 | 0.06 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.64684 | 0.64684 | 0.64684 | 0.0 | 1.04 Other | | 0.07416 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574370 ave 574370 max 574370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574370 Ave neighs/atom = 143.593 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.302712401245, Press = 14.4269726526413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8846.7936 -8846.7936 -9019.5101 -9019.5101 334.1319 334.1319 91083.626 91083.626 -654.68915 -654.68915 92000 -8844.9881 -8844.9881 -9022.886 -9022.886 344.15547 344.15547 91147.643 91147.643 -3174.8022 -3174.8022 Loop time of 63.7394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.236 | 63.236 | 63.236 | 0.0 | 99.21 Neigh | 0.057353 | 0.057353 | 0.057353 | 0.0 | 0.09 Comm | 0.085869 | 0.085869 | 0.085869 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31952 | 0.31952 | 0.31952 | 0.0 | 0.50 Other | | 0.0402 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573748 ave 573748 max 573748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573748 Ave neighs/atom = 143.437 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.291840952963, Press = 14.0419679045752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8844.9881 -8844.9881 -9022.886 -9022.886 344.15547 344.15547 91147.643 91147.643 -3174.8022 -3174.8022 93000 -8852.2589 -8852.2589 -9021.5428 -9021.5428 327.49102 327.49102 91064.115 91064.115 1275.1358 1275.1358 Loop time of 63.6464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.680 hours/ns, 15.712 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.063 | 63.063 | 63.063 | 0.0 | 99.08 Neigh | 0.036901 | 0.036901 | 0.036901 | 0.0 | 0.06 Comm | 0.086181 | 0.086181 | 0.086181 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39959 | 0.39959 | 0.39959 | 0.0 | 0.63 Other | | 0.06043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573384 ave 573384 max 573384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573384 Ave neighs/atom = 143.346 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31360320421, Press = 14.1373068310082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8852.2589 -8852.2589 -9021.5428 -9021.5428 327.49102 327.49102 91064.115 91064.115 1275.1358 1275.1358 94000 -8842.2752 -8842.2752 -9020.1761 -9020.1761 344.16126 344.16126 91065.713 91065.713 -937.85634 -937.85634 Loop time of 62.899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.472 hours/ns, 15.898 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.353 | 62.353 | 62.353 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35979 | 0.35979 | 0.35979 | 0.0 | 0.57 Other | | 0.06055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573848 ave 573848 max 573848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573848 Ave neighs/atom = 143.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.32914823874, Press = 13.6627943848023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8842.2752 -8842.2752 -9020.1761 -9020.1761 344.16126 344.16126 91065.713 91065.713 -937.85634 -937.85634 95000 -8852.116 -8852.116 -9022.9485 -9022.9485 330.487 330.487 91078.637 91078.637 1628.6596 1628.6596 Loop time of 58.7785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.292 | 58.292 | 58.292 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055679 | 0.055679 | 0.055679 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39022 | 0.39022 | 0.39022 | 0.0 | 0.66 Other | | 0.0404 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573740 ave 573740 max 573740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573740 Ave neighs/atom = 143.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344312636447, Press = 13.9916851310041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8852.116 -8852.116 -9022.9485 -9022.9485 330.487 330.487 91078.637 91078.637 1628.6596 1628.6596 96000 -8852.2117 -8852.2117 -9024.5545 -9024.5545 333.40882 333.40882 91078.622 91078.622 3771.0515 3771.0515 Loop time of 62.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.499 hours/ns, 15.874 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.276 | 62.276 | 62.276 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53637 | 0.53637 | 0.53637 | 0.0 | 0.85 Other | | 0.08043 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573780 ave 573780 max 573780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573780 Ave neighs/atom = 143.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344096017077, Press = 13.5718203293265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8852.2117 -8852.2117 -9024.5545 -9024.5545 333.40882 333.40882 91078.622 91078.622 3771.0515 3771.0515 97000 -8854.3232 -8854.3232 -9026.1181 -9026.1181 332.34903 332.34903 91129.663 91129.663 2420.6614 2420.6614 Loop time of 61.8182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.172 hours/ns, 16.176 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.172 | 61.172 | 61.172 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14605 | 0.14605 | 0.14605 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43938 | 0.43938 | 0.43938 | 0.0 | 0.71 Other | | 0.06036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573706 ave 573706 max 573706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573706 Ave neighs/atom = 143.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344498386375, Press = 13.6443219786742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8854.3232 -8854.3232 -9026.1181 -9026.1181 332.34903 332.34903 91129.663 91129.663 2420.6614 2420.6614 98000 -8855.1091 -8855.1091 -9029.712 -9029.712 337.78108 337.78108 91172.621 91172.621 1696.8286 1696.8286 Loop time of 60.0651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.685 hours/ns, 16.649 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.383 | 59.383 | 59.383 | 0.0 | 98.86 Neigh | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.12 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42035 | 0.42035 | 0.42035 | 0.0 | 0.70 Other | | 0.06 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573134 ave 573134 max 573134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573134 Ave neighs/atom = 143.284 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361199746028, Press = 13.6531000306742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8855.1091 -8855.1091 -9029.712 -9029.712 337.78108 337.78108 91172.621 91172.621 1696.8286 1696.8286 99000 -8853.8937 -8853.8937 -9023.9935 -9023.9935 329.06949 329.06949 91167.051 91167.051 -632.83473 -632.83473 Loop time of 58.0939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.137 hours/ns, 17.214 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.406 | 57.406 | 57.406 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50117 | 0.50117 | 0.50117 | 0.0 | 0.86 Other | | 0.06074 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573106 ave 573106 max 573106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573106 Ave neighs/atom = 143.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.362844922118, Press = 13.3097883326428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8853.8937 -8853.8937 -9023.9935 -9023.9935 329.06949 329.06949 91167.051 91167.051 -632.83473 -632.83473 100000 -8849.0718 -8849.0718 -9023.7727 -9023.7727 337.9708 337.9708 91206.93 91206.93 -727.13954 -727.13954 Loop time of 58.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.316 hours/ns, 17.025 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.191 | 58.191 | 58.191 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37962 | 0.37962 | 0.37962 | 0.0 | 0.65 Other | | 0.06035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573104 ave 573104 max 573104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573104 Ave neighs/atom = 143.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.355800419047, Press = 12.6842915586727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8849.0718 -8849.0718 -9023.7727 -9023.7727 337.9708 337.9708 91206.93 91206.93 -727.13954 -727.13954 101000 -8855.0547 -8855.0547 -9028.3526 -9028.3526 335.25657 335.25657 91343.762 91343.762 -4137.9615 -4137.9615 Loop time of 58.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.250 hours/ns, 17.094 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.968 | 57.968 | 57.968 | 0.0 | 99.09 Neigh | 0.057091 | 0.057091 | 0.057091 | 0.0 | 0.10 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31995 | 0.31995 | 0.31995 | 0.0 | 0.55 Other | | 0.02016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573060 ave 573060 max 573060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573060 Ave neighs/atom = 143.265 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351001144795, Press = 12.8059585309357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8855.0547 -8855.0547 -9028.3526 -9028.3526 335.25657 335.25657 91343.762 91343.762 -4137.9615 -4137.9615 102000 -8855.7017 -8855.7017 -9031.7385 -9031.7385 340.55501 340.55501 91184.269 91184.269 1915.3843 1915.3843 Loop time of 59.0611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.406 hours/ns, 16.932 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.35 | 58.35 | 58.35 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.25 Output | 0.020071 | 0.020071 | 0.020071 | 0.0 | 0.03 Modify | 0.44471 | 0.44471 | 0.44471 | 0.0 | 0.75 Other | | 0.1003 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572060 ave 572060 max 572060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572060 Ave neighs/atom = 143.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358022419984, Press = 12.7884212896424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8855.7017 -8855.7017 -9031.7385 -9031.7385 340.55501 340.55501 91184.269 91184.269 1915.3843 1915.3843 103000 -8857.3973 -8857.3973 -9028.0773 -9028.0773 330.1922 330.1922 91151.921 91151.921 541.41037 541.41037 Loop time of 58.5418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.262 hours/ns, 17.082 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.746 | 57.746 | 57.746 | 0.0 | 98.64 Neigh | 0.058345 | 0.058345 | 0.058345 | 0.0 | 0.10 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55109 | 0.55109 | 0.55109 | 0.0 | 0.94 Other | | 0.06044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572262 ave 572262 max 572262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572262 Ave neighs/atom = 143.065 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353747433092, Press = 12.4066895108485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8857.3973 -8857.3973 -9028.0773 -9028.0773 330.1922 330.1922 91151.921 91151.921 541.41037 541.41037 104000 -8861.5153 -8861.5153 -9032.7611 -9032.7611 331.28662 331.28662 91162.113 91162.113 3702.226 3702.226 Loop time of 56.9915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.831 hours/ns, 17.546 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.424 | 56.424 | 56.424 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40114 | 0.40114 | 0.40114 | 0.0 | 0.70 Other | | 0.04042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573430 ave 573430 max 573430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573430 Ave neighs/atom = 143.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.342572935629, Press = 12.85884183164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8861.5153 -8861.5153 -9032.7611 -9032.7611 331.28662 331.28662 91162.113 91162.113 3702.226 3702.226 105000 -8860.1432 -8860.1432 -9030.1143 -9030.1143 328.82061 328.82061 91221.92 91221.92 -557.07217 -557.07217 Loop time of 56.689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.747 hours/ns, 17.640 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.194 | 56.194 | 56.194 | 0.0 | 99.13 Neigh | 0.058841 | 0.058841 | 0.058841 | 0.0 | 0.10 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29905 | 0.29905 | 0.29905 | 0.0 | 0.53 Other | | 0.02022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572268 ave 572268 max 572268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572268 Ave neighs/atom = 143.067 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.321048987981, Press = 12.1713887955339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8860.1432 -8860.1432 -9030.1143 -9030.1143 328.82061 328.82061 91221.92 91221.92 -557.07217 -557.07217 106000 -8857.6157 -8857.6157 -9029.2497 -9029.2497 332.03756 332.03756 91237.225 91237.225 -604.68699 -604.68699 Loop time of 54.6373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.177 hours/ns, 18.303 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.951 | 53.951 | 53.951 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12485 | 0.12485 | 0.12485 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42061 | 0.42061 | 0.42061 | 0.0 | 0.77 Other | | 0.1404 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572776 ave 572776 max 572776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572776 Ave neighs/atom = 143.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.342242945651, Press = 12.1280508596226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8857.6157 -8857.6157 -9029.2497 -9029.2497 332.03756 332.03756 91237.225 91237.225 -604.68699 -604.68699 107000 -8859.1743 -8859.1743 -9034.1959 -9034.1959 338.59106 338.59106 91204.087 91204.087 3004.9905 3004.9905 Loop time of 53.7183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.922 hours/ns, 18.616 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.086 | 53.086 | 53.086 | 0.0 | 98.82 Neigh | 0.037213 | 0.037213 | 0.037213 | 0.0 | 0.07 Comm | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41024 | 0.41024 | 0.41024 | 0.0 | 0.76 Other | | 0.02029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571962 ave 571962 max 571962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571962 Ave neighs/atom = 142.99 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349594609947, Press = 12.2192307784146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8859.1743 -8859.1743 -9034.1959 -9034.1959 338.59106 338.59106 91204.087 91204.087 3004.9905 3004.9905 108000 -8865.0014 -8865.0014 -9040.3366 -9040.3366 339.19784 339.19784 91278.626 91278.626 1458.2365 1458.2365 Loop time of 55.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.346 hours/ns, 18.101 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.561 | 54.561 | 54.561 | 0.0 | 98.76 Neigh | 0.068343 | 0.068343 | 0.068343 | 0.0 | 0.12 Comm | 0.066889 | 0.066889 | 0.066889 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48948 | 0.48948 | 0.48948 | 0.0 | 0.89 Other | | 0.0606 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572408 ave 572408 max 572408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572408 Ave neighs/atom = 143.102 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364342778166, Press = 11.9203159163512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8865.0014 -8865.0014 -9040.3366 -9040.3366 339.19784 339.19784 91278.626 91278.626 1458.2365 1458.2365 109000 -8869.5084 -8869.5084 -9039.4392 -9039.4392 328.74281 328.74281 91402.198 91402.198 -1290.9716 -1290.9716 Loop time of 51.8202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.124 | 51.124 | 51.124 | 0.0 | 98.66 Neigh | 0.038339 | 0.038339 | 0.038339 | 0.0 | 0.07 Comm | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43102 | 0.43102 | 0.43102 | 0.0 | 0.83 Other | | 0.1003 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571594 ave 571594 max 571594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571594 Ave neighs/atom = 142.899 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356182787174, Press = 11.715889973257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8869.5084 -8869.5084 -9039.4392 -9039.4392 328.74281 328.74281 91402.198 91402.198 -1290.9716 -1290.9716 110000 -8862.313 -8862.313 -9036.4408 -9036.4408 336.86195 336.86195 91266.737 91266.737 339.67201 339.67201 Loop time of 51.907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.419 hours/ns, 19.265 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.418 | 51.418 | 51.418 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086467 | 0.086467 | 0.086467 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32184 | 0.32184 | 0.32184 | 0.0 | 0.62 Other | | 0.08032 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571672 ave 571672 max 571672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571672 Ave neighs/atom = 142.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352509200138, Press = 11.5526388514797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8862.313 -8862.313 -9036.4408 -9036.4408 336.86195 336.86195 91266.737 91266.737 339.67201 339.67201 111000 -8861.0619 -8861.0619 -9034.1165 -9034.1165 334.78591 334.78591 91339.28 91339.28 615.24893 615.24893 Loop time of 51.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.912 | 50.912 | 50.912 | 0.0 | 98.63 Neigh | 0.090973 | 0.090973 | 0.090973 | 0.0 | 0.18 Comm | 0.086506 | 0.086506 | 0.086506 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.51158 | 0.51158 | 0.51158 | 0.0 | 0.99 Other | | 0.02039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572136 ave 572136 max 572136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572136 Ave neighs/atom = 143.034 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352466448844, Press = 11.4672828409934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8861.0619 -8861.0619 -9034.1165 -9034.1165 334.78591 334.78591 91339.28 91339.28 615.24893 615.24893 112000 -8862.7968 -8862.7968 -9035.5054 -9035.5054 334.11649 334.11649 91362.149 91362.149 2210.161 2210.161 Loop time of 51.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.174 hours/ns, 19.598 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.482 | 50.482 | 50.482 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32299 | 0.32299 | 0.32299 | 0.0 | 0.63 Other | | 0.03326 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572380 ave 572380 max 572380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572380 Ave neighs/atom = 143.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.346237340167, Press = 11.5594534679625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8862.7968 -8862.7968 -9035.5054 -9035.5054 334.11649 334.11649 91362.149 91362.149 2210.161 2210.161 113000 -8868.6973 -8868.6973 -9042.8202 -9042.8202 336.85261 336.85261 91341.092 91341.092 -317.61438 -317.61438 Loop time of 50.23 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.953 hours/ns, 19.908 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.606 | 49.606 | 49.606 | 0.0 | 98.76 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 0.07 Comm | 0.086296 | 0.086296 | 0.086296 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47982 | 0.47982 | 0.47982 | 0.0 | 0.96 Other | | 0.02023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572006 ave 572006 max 572006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572006 Ave neighs/atom = 143.001 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344352977523, Press = 11.1481530439461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8868.6973 -8868.6973 -9042.8202 -9042.8202 336.85261 336.85261 91341.092 91341.092 -317.61438 -317.61438 114000 -8872.4845 -8872.4845 -9043.0564 -9043.0564 329.98308 329.98308 91430.71 91430.71 -154.42451 -154.42451 Loop time of 51.2526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.628 | 50.628 | 50.628 | 0.0 | 98.78 Neigh | 0.069948 | 0.069948 | 0.069948 | 0.0 | 0.14 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40839 | 0.40839 | 0.40839 | 0.0 | 0.80 Other | | 0.03036 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571586 ave 571586 max 571586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571586 Ave neighs/atom = 142.897 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353582548496, Press = 11.3520610504189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8872.4845 -8872.4845 -9043.0564 -9043.0564 329.98308 329.98308 91430.71 91430.71 -154.42451 -154.42451 115000 -8872.2487 -8872.2487 -9039.4545 -9039.4545 323.47097 323.47097 91350.624 91350.624 -880.29881 -880.29881 Loop time of 58.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.346 hours/ns, 16.993 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.217 | 58.217 | 58.217 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14611 | 0.14611 | 0.14611 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44196 | 0.44196 | 0.44196 | 0.0 | 0.75 Other | | 0.04192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571634 ave 571634 max 571634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571634 Ave neighs/atom = 142.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353118667229, Press = 10.8868823992462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8872.2487 -8872.2487 -9039.4545 -9039.4545 323.47097 323.47097 91350.624 91350.624 -880.29881 -880.29881 116000 -8876.4143 -8876.4143 -9049.1486 -9049.1486 334.16616 334.16616 91434.622 91434.622 -3692.922 -3692.922 Loop time of 54.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.171 hours/ns, 18.310 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.107 | 54.107 | 54.107 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.247 | 0.247 | 0.247 | 0.0 | 0.45 Other | | 0.07126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572158 ave 572158 max 572158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572158 Ave neighs/atom = 143.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353215154644, Press = 11.0207897285373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8876.4143 -8876.4143 -9049.1486 -9049.1486 334.16616 334.16616 91434.622 91434.622 -3692.922 -3692.922 117000 -8870.8669 -8870.8669 -9047.3106 -9047.3106 341.34221 341.34221 91370.79 91370.79 -2009.9007 -2009.9007 Loop time of 56.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.821 hours/ns, 17.558 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.27 | 56.27 | 56.27 | 0.0 | 98.80 Neigh | 0.095154 | 0.095154 | 0.095154 | 0.0 | 0.17 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36745 | 0.36745 | 0.36745 | 0.0 | 0.65 Other | | 0.09178 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572152 ave 572152 max 572152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572152 Ave neighs/atom = 143.038 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345464493918, Press = 11.0596984798922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8870.8669 -8870.8669 -9047.3106 -9047.3106 341.34221 341.34221 91370.79 91370.79 -2009.9007 -2009.9007 118000 -8876.9607 -8876.9607 -9048.6081 -9048.6081 332.06348 332.06348 91453.539 91453.539 -2644.2644 -2644.2644 Loop time of 59.5886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.552 hours/ns, 16.782 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.084 | 59.084 | 59.084 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071924 | 0.071924 | 0.071924 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39035 | 0.39035 | 0.39035 | 0.0 | 0.66 Other | | 0.04253 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572170 ave 572170 max 572170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572170 Ave neighs/atom = 143.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.340484343975, Press = 10.7565878584355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8876.9607 -8876.9607 -9048.6081 -9048.6081 332.06348 332.06348 91453.539 91453.539 -2644.2644 -2644.2644 119000 -8877.0662 -8877.0662 -9046.5893 -9046.5893 327.95385 327.95385 91351.281 91351.281 2261.0918 2261.0918 Loop time of 53.4319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.842 hours/ns, 18.715 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.915 | 52.915 | 52.915 | 0.0 | 99.03 Neigh | 0.05873 | 0.05873 | 0.05873 | 0.0 | 0.11 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32663 | 0.32663 | 0.32663 | 0.0 | 0.61 Other | | 0.02221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571594 ave 571594 max 571594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571594 Ave neighs/atom = 142.899 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.34810601933, Press = 10.7130964415125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8877.0662 -8877.0662 -9046.5893 -9046.5893 327.95385 327.95385 91351.281 91351.281 2261.0918 2261.0918 120000 -8875.8597 -8875.8597 -9047.5892 -9047.5892 332.22235 332.22235 91403.261 91403.261 -821.01432 -821.01432 Loop time of 53.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.933 hours/ns, 18.601 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.259 | 53.259 | 53.259 | 0.0 | 99.07 Neigh | 0.035404 | 0.035404 | 0.035404 | 0.0 | 0.07 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29217 | 0.29217 | 0.29217 | 0.0 | 0.54 Other | | 0.04206 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571638 ave 571638 max 571638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571638 Ave neighs/atom = 142.91 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353174335475, Press = 10.856380957359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8875.8597 -8875.8597 -9047.5892 -9047.5892 332.22235 332.22235 91403.261 91403.261 -821.01432 -821.01432 121000 -8876.0673 -8876.0673 -9048.1923 -9048.1923 332.98758 332.98758 91421.177 91421.177 -2722.4525 -2722.4525 Loop time of 56.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.611 hours/ns, 17.794 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.54 | 55.54 | 55.54 | 0.0 | 98.83 Neigh | 0.037766 | 0.037766 | 0.037766 | 0.0 | 0.07 Comm | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42797 | 0.42797 | 0.42797 | 0.0 | 0.76 Other | | 0.04236 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571400 ave 571400 max 571400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571400 Ave neighs/atom = 142.85 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353939013768, Press = 10.8108675709518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8876.0673 -8876.0673 -9048.1923 -9048.1923 332.98758 332.98758 91421.177 91421.177 -2722.4525 -2722.4525 122000 -8881.0631 -8881.0631 -9051.109 -9051.109 328.96521 328.96521 91465.483 91465.483 -1000.7951 -1000.7951 Loop time of 63.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.707 hours/ns, 15.687 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.181 | 63.181 | 63.181 | 0.0 | 99.11 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 0.03 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3709 | 0.3709 | 0.3709 | 0.0 | 0.58 Other | | 0.04197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571072 ave 571072 max 571072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571072 Ave neighs/atom = 142.768 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368369646253, Press = 10.5064979189318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8881.0631 -8881.0631 -9051.109 -9051.109 328.96521 328.96521 91465.483 91465.483 -1000.7951 -1000.7951 123000 -8878.4304 -8878.4304 -9056.1353 -9056.1353 343.7822 343.7822 91457.256 91457.256 -132.10873 -132.10873 Loop time of 64.7271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.980 hours/ns, 15.449 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.856 | 63.856 | 63.856 | 0.0 | 98.65 Neigh | 0.036043 | 0.036043 | 0.036043 | 0.0 | 0.06 Comm | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6378 | 0.6378 | 0.6378 | 0.0 | 0.99 Other | | 0.04548 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571220 ave 571220 max 571220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571220 Ave neighs/atom = 142.805 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373509316248, Press = 10.6320587308658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8878.4304 -8878.4304 -9056.1353 -9056.1353 343.7822 343.7822 91457.256 91457.256 -132.10873 -132.10873 124000 -8888.2838 -8888.2838 -9059.6389 -9059.6389 331.49811 331.49811 91480.751 91480.751 1585.3563 1585.3563 Loop time of 61.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.088 hours/ns, 16.256 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.8 | 60.8 | 60.8 | 0.0 | 98.84 Neigh | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.22 Comm | 0.17853 | 0.17853 | 0.17853 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3777 | 0.3777 | 0.3777 | 0.0 | 0.61 Other | | 0.02226 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570952 ave 570952 max 570952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570952 Ave neighs/atom = 142.738 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380801683032, Press = 10.5084867882576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8888.2838 -8888.2838 -9059.6389 -9059.6389 331.49811 331.49811 91480.751 91480.751 1585.3563 1585.3563 125000 -8880.989 -8880.989 -9059.1809 -9059.1809 344.72439 344.72439 91603.145 91603.145 -149.51435 -149.51435 Loop time of 63.1626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.545 hours/ns, 15.832 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.582 | 62.582 | 62.582 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16981 | 0.16981 | 0.16981 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36893 | 0.36893 | 0.36893 | 0.0 | 0.58 Other | | 0.04178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571362 ave 571362 max 571362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571362 Ave neighs/atom = 142.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.392176584427, Press = 10.1356168291755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8880.989 -8880.989 -9059.1809 -9059.1809 344.72439 344.72439 91603.145 91603.145 -149.51435 -149.51435 126000 -8890.6412 -8890.6412 -9061.8164 -9061.8164 331.14989 331.14989 91695.741 91695.741 -4217.248 -4217.248 Loop time of 60.8738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.909 hours/ns, 16.427 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.067 | 60.067 | 60.067 | 0.0 | 98.68 Neigh | 0.037284 | 0.037284 | 0.037284 | 0.0 | 0.06 Comm | 0.18962 | 0.18962 | 0.18962 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51807 | 0.51807 | 0.51807 | 0.0 | 0.85 Other | | 0.06142 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570916 ave 570916 max 570916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570916 Ave neighs/atom = 142.729 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397461835484, Press = 9.77541248472869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8890.6412 -8890.6412 -9061.8164 -9061.8164 331.14989 331.14989 91695.741 91695.741 -4217.248 -4217.248 127000 -8886.2771 -8886.2771 -9059.1907 -9059.1907 334.51306 334.51306 91670.065 91670.065 -735.18356 -735.18356 Loop time of 60.9993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.944 hours/ns, 16.394 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.19 | 60.19 | 60.19 | 0.0 | 98.67 Neigh | 0.05843 | 0.05843 | 0.05843 | 0.0 | 0.10 Comm | 0.08998 | 0.08998 | 0.08998 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5596 | 0.5596 | 0.5596 | 0.0 | 0.92 Other | | 0.1015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570406 ave 570406 max 570406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570406 Ave neighs/atom = 142.601 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.408237960957, Press = 10.015783800232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8886.2771 -8886.2771 -9059.1907 -9059.1907 334.51306 334.51306 91670.065 91670.065 -735.18356 -735.18356 128000 -8895.9768 -8895.9768 -9066.1386 -9066.1386 329.18945 329.18945 91650.181 91650.181 1811.7179 1811.7179 Loop time of 57.4333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.954 hours/ns, 17.412 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.893 | 56.893 | 56.893 | 0.0 | 99.06 Neigh | 0.05794 | 0.05794 | 0.05794 | 0.0 | 0.10 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3092 | 0.3092 | 0.3092 | 0.0 | 0.54 Other | | 0.06171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570434 ave 570434 max 570434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570434 Ave neighs/atom = 142.608 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40125043738, Press = 9.86631061757033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8895.9768 -8895.9768 -9066.1386 -9066.1386 329.18945 329.18945 91650.181 91650.181 1811.7179 1811.7179 129000 -8892.7189 -8892.7189 -9063.9666 -9063.9666 331.29027 331.29027 91739.255 91739.255 2006.3855 2006.3855 Loop time of 55.967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.546 hours/ns, 17.868 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.298 | 55.298 | 55.298 | 0.0 | 98.80 Neigh | 0.037428 | 0.037428 | 0.037428 | 0.0 | 0.07 Comm | 0.16996 | 0.16996 | 0.16996 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43995 | 0.43995 | 0.43995 | 0.0 | 0.79 Other | | 0.02167 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570576 ave 570576 max 570576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570576 Ave neighs/atom = 142.644 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396589094693, Press = 9.9894937811339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8892.7189 -8892.7189 -9063.9666 -9063.9666 331.29027 331.29027 91739.255 91739.255 2006.3855 2006.3855 130000 -8889.0501 -8889.0501 -9061.8467 -9061.8467 334.28668 334.28668 91806.358 91806.358 -3078.9879 -3078.9879 Loop time of 56.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.579 hours/ns, 17.831 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.413 | 55.413 | 55.413 | 0.0 | 98.81 Neigh | 0.037408 | 0.037408 | 0.037408 | 0.0 | 0.07 Comm | 0.23374 | 0.23374 | 0.23374 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33687 | 0.33687 | 0.33687 | 0.0 | 0.60 Other | | 0.06187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569218 ave 569218 max 569218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569218 Ave neighs/atom = 142.304 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.384300333731, Press = 9.7287689140929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8889.0501 -8889.0501 -9061.8467 -9061.8467 334.28668 334.28668 91806.358 91806.358 -3078.9879 -3078.9879 131000 -8895.9329 -8895.9329 -9069.186 -9069.186 335.16976 335.16976 91775.397 91775.397 -1692.7783 -1692.7783 Loop time of 56.3888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.664 hours/ns, 17.734 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.867 | 55.867 | 55.867 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069493 | 0.069493 | 0.069493 | 0.0 | 0.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.39021 | 0.39021 | 0.39021 | 0.0 | 0.69 Other | | 0.06241 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569064 ave 569064 max 569064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569064 Ave neighs/atom = 142.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388800663964, Press = 9.64455711736355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8895.9329 -8895.9329 -9069.186 -9069.186 335.16976 335.16976 91775.397 91775.397 -1692.7783 -1692.7783 132000 -8890.2775 -8890.2775 -9063.762 -9063.762 335.61757 335.61757 91780.416 91780.416 666.83264 666.83264 Loop time of 58.8025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.334 hours/ns, 17.006 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.285 | 58.285 | 58.285 | 0.0 | 99.12 Neigh | 0.038565 | 0.038565 | 0.038565 | 0.0 | 0.07 Comm | 0.091375 | 0.091375 | 0.091375 | 0.0 | 0.16 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.28472 | 0.28472 | 0.28472 | 0.0 | 0.48 Other | | 0.1023 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569752 ave 569752 max 569752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569752 Ave neighs/atom = 142.438 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400118011607, Press = 9.55390029733808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8890.2775 -8890.2775 -9063.762 -9063.762 335.61757 335.61757 91780.416 91780.416 666.83264 666.83264 133000 -8898.1102 -8898.1102 -9065.9584 -9065.9584 324.71373 324.71373 91763.402 91763.402 -83.130296 -83.130296 Loop time of 57.8388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.494 ns/day, 16.066 hours/ns, 17.289 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.174 | 57.174 | 57.174 | 0.0 | 98.85 Neigh | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.20 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36196 | 0.36196 | 0.36196 | 0.0 | 0.63 Other | | 0.05643 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569740 ave 569740 max 569740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569740 Ave neighs/atom = 142.435 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.411009645728, Press = 9.48693730792579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8898.1102 -8898.1102 -9065.9584 -9065.9584 324.71373 324.71373 91763.402 91763.402 -83.130296 -83.130296 134000 -8899.9378 -8899.9378 -9070.5094 -9070.5094 329.98217 329.98217 91850.283 91850.283 707.64421 707.64421 Loop time of 58.6575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.294 hours/ns, 17.048 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.081 | 58.081 | 58.081 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40226 | 0.40226 | 0.40226 | 0.0 | 0.69 Other | | 0.0221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569740 ave 569740 max 569740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569740 Ave neighs/atom = 142.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.421545806796, Press = 9.6045967165846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8899.9378 -8899.9378 -9070.5094 -9070.5094 329.98217 329.98217 91850.283 91850.283 707.64421 707.64421 135000 -8897.3204 -8897.3204 -9071.2858 -9071.2858 336.54787 336.54787 91917.197 91917.197 336.33263 336.33263 Loop time of 59.2946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.471 hours/ns, 16.865 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.678 | 58.678 | 58.678 | 0.0 | 98.96 Neigh | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.03 Comm | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43279 | 0.43279 | 0.43279 | 0.0 | 0.73 Other | | 0.02309 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569360 ave 569360 max 569360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569360 Ave neighs/atom = 142.34 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422801250934, Press = 9.32693699875888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8897.3204 -8897.3204 -9071.2858 -9071.2858 336.54787 336.54787 91917.197 91917.197 336.33263 336.33263 136000 -8905.1969 -8905.1969 -9078.8979 -9078.8979 336.03634 336.03634 91834.888 91834.888 466.16101 466.16101 Loop time of 56.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.829 hours/ns, 17.549 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.477 | 56.477 | 56.477 | 0.0 | 99.11 Neigh | 0.036508 | 0.036508 | 0.036508 | 0.0 | 0.06 Comm | 0.049777 | 0.049777 | 0.049777 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39878 | 0.39878 | 0.39878 | 0.0 | 0.70 Other | | 0.02193 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568894 ave 568894 max 568894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568894 Ave neighs/atom = 142.224 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426882184128, Press = 9.34871070240973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8905.1969 -8905.1969 -9078.8979 -9078.8979 336.03634 336.03634 91834.888 91834.888 466.16101 466.16101 137000 -8902.7127 -8902.7127 -9077.9259 -9077.9259 338.9618 338.9618 91892.604 91892.604 -1272.5063 -1272.5063 Loop time of 59.0349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.399 hours/ns, 16.939 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.289 | 58.289 | 58.289 | 0.0 | 98.74 Neigh | 0.059173 | 0.059173 | 0.059173 | 0.0 | 0.10 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.47415 | 0.47415 | 0.47415 | 0.0 | 0.80 Other | | 0.06221 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569020 ave 569020 max 569020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569020 Ave neighs/atom = 142.255 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439686349053, Press = 9.14891054839029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8902.7127 -8902.7127 -9077.9259 -9077.9259 338.9618 338.9618 91892.604 91892.604 -1272.5063 -1272.5063 138000 -8902.8611 -8902.8611 -9081.1466 -9081.1466 344.90527 344.90527 91950.071 91950.071 4528.5338 4528.5338 Loop time of 57.5804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.995 hours/ns, 17.367 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.929 | 56.929 | 56.929 | 0.0 | 98.87 Neigh | 0.058179 | 0.058179 | 0.058179 | 0.0 | 0.10 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40063 | 0.40063 | 0.40063 | 0.0 | 0.70 Other | | 0.08179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568874 ave 568874 max 568874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568874 Ave neighs/atom = 142.219 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440092818132, Press = 9.21610108746408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8902.8611 -8902.8611 -9081.1466 -9081.1466 344.90527 344.90527 91950.071 91950.071 4528.5338 4528.5338 139000 -8909.0573 -8909.0573 -9079.5104 -9079.5104 329.75297 329.75297 91938.495 91938.495 1718.2444 1718.2444 Loop time of 55.4741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.409 hours/ns, 18.026 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.846 | 54.846 | 54.846 | 0.0 | 98.87 Neigh | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.03 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36773 | 0.36773 | 0.36773 | 0.0 | 0.66 Other | | 0.1215 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568466 ave 568466 max 568466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568466 Ave neighs/atom = 142.117 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452519009019, Press = 9.23626322273991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8909.0573 -8909.0573 -9079.5104 -9079.5104 329.75297 329.75297 91938.495 91938.495 1718.2444 1718.2444 140000 -8905.5958 -8905.5958 -9077.7517 -9077.7517 333.04726 333.04726 92038.711 92038.711 -1282.3594 -1282.3594 Loop time of 54.1768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.049 hours/ns, 18.458 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.533 | 53.533 | 53.533 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41108 | 0.41108 | 0.41108 | 0.0 | 0.76 Other | | 0.1023 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568960 ave 568960 max 568960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568960 Ave neighs/atom = 142.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453500579134, Press = 9.19594191493256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8905.5958 -8905.5958 -9077.7517 -9077.7517 333.04726 333.04726 92038.711 92038.711 -1282.3594 -1282.3594 141000 -8914.2543 -8914.2543 -9082.8327 -9082.8327 326.12639 326.12639 92029.934 92029.934 -1.3619724 -1.3619724 Loop time of 54.7929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.220 hours/ns, 18.251 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.231 | 54.231 | 54.231 | 0.0 | 98.98 Neigh | 0.037089 | 0.037089 | 0.037089 | 0.0 | 0.07 Comm | 0.09077 | 0.09077 | 0.09077 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38153 | 0.38153 | 0.38153 | 0.0 | 0.70 Other | | 0.0522 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568524 ave 568524 max 568524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568524 Ave neighs/atom = 142.131 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451009997649, Press = 8.78687049281217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8914.2543 -8914.2543 -9082.8327 -9082.8327 326.12639 326.12639 92029.934 92029.934 -1.3619724 -1.3619724 142000 -8910.7419 -8910.7419 -9083.7121 -9083.7121 334.62255 334.62255 92165.953 92165.953 -4422.1711 -4422.1711 Loop time of 55.2202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.339 hours/ns, 18.109 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.731 | 54.731 | 54.731 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.32235 | 0.32235 | 0.32235 | 0.0 | 0.58 Other | | 0.0447 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568322 ave 568322 max 568322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568322 Ave neighs/atom = 142.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446494915236, Press = 8.6237109326113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8910.7419 -8910.7419 -9083.7121 -9083.7121 334.62255 334.62255 92165.953 92165.953 -4422.1711 -4422.1711 143000 -8912.8231 -8912.8231 -9086.7528 -9086.7528 336.47884 336.47884 92076.8 92076.8 -1429.8716 -1429.8716 Loop time of 54.6801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.189 hours/ns, 18.288 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.061 | 54.061 | 54.061 | 0.0 | 98.87 Neigh | 0.097686 | 0.097686 | 0.097686 | 0.0 | 0.18 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 0.68 Other | | 0.02174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568128 ave 568128 max 568128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568128 Ave neighs/atom = 142.032 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441352559576, Press = 8.41249334389173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8912.8231 -8912.8231 -9086.7528 -9086.7528 336.47884 336.47884 92076.8 92076.8 -1429.8716 -1429.8716 144000 -8915.5607 -8915.5607 -9090.4395 -9090.4395 338.31489 338.31489 92088.851 92088.851 871.67684 871.67684 Loop time of 52.2648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.518 hours/ns, 19.133 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.759 | 51.759 | 51.759 | 0.0 | 99.03 Neigh | 0.038616 | 0.038616 | 0.038616 | 0.0 | 0.07 Comm | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27665 | 0.27665 | 0.27665 | 0.0 | 0.53 Other | | 0.06135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568200 ave 568200 max 568200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568200 Ave neighs/atom = 142.05 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441741493207, Press = 8.81226240974865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8915.5607 -8915.5607 -9090.4395 -9090.4395 338.31489 338.31489 92088.851 92088.851 871.67684 871.67684 145000 -8922.014 -8922.014 -9093.7408 -9093.7408 332.2173 332.2173 92160.042 92160.042 -2329.4799 -2329.4799 Loop time of 51.9779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.438 hours/ns, 19.239 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.587 | 51.587 | 51.587 | 0.0 | 99.25 Neigh | 0.03068 | 0.03068 | 0.03068 | 0.0 | 0.06 Comm | 0.068495 | 0.068495 | 0.068495 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27011 | 0.27011 | 0.27011 | 0.0 | 0.52 Other | | 0.02146 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567594 ave 567594 max 567594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567594 Ave neighs/atom = 141.899 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432248114606, Press = 8.612590317378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8922.014 -8922.014 -9093.7408 -9093.7408 332.2173 332.2173 92160.042 92160.042 -2329.4799 -2329.4799 146000 -8923.8502 -8923.8502 -9094.7857 -9094.7857 330.6863 330.6863 92038.452 92038.452 5987.6984 5987.6984 Loop time of 52.6083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.008 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.091 | 52.091 | 52.091 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30009 | 0.30009 | 0.30009 | 0.0 | 0.57 Other | | 0.08187 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567302 ave 567302 max 567302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567302 Ave neighs/atom = 141.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438467628672, Press = 8.5247574125849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8923.8502 -8923.8502 -9094.7857 -9094.7857 330.6863 330.6863 92038.452 92038.452 5987.6984 5987.6984 147000 -8921.4079 -8921.4079 -9095.1572 -9095.1572 336.12982 336.12982 92061.327 92061.327 686.08433 686.08433 Loop time of 46.9817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.050 hours/ns, 21.285 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.416 | 46.416 | 46.416 | 0.0 | 98.80 Neigh | 0.095411 | 0.095411 | 0.095411 | 0.0 | 0.20 Comm | 0.068939 | 0.068939 | 0.068939 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37933 | 0.37933 | 0.37933 | 0.0 | 0.81 Other | | 0.02159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568050 ave 568050 max 568050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568050 Ave neighs/atom = 142.012 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.433857802911, Press = 8.52670929455546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8921.4079 -8921.4079 -9095.1572 -9095.1572 336.12982 336.12982 92061.327 92061.327 686.08433 686.08433 148000 -8927.1362 -8927.1362 -9096.6052 -9096.6052 327.84932 327.84932 92162.167 92162.167 396.35847 396.35847 Loop time of 50.6698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.075 hours/ns, 19.736 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.998 | 49.998 | 49.998 | 0.0 | 98.67 Neigh | 0.056232 | 0.056232 | 0.056232 | 0.0 | 0.11 Comm | 0.16934 | 0.16934 | 0.16934 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38526 | 0.38526 | 0.38526 | 0.0 | 0.76 Other | | 0.06144 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567224 ave 567224 max 567224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567224 Ave neighs/atom = 141.806 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427437095751, Press = 8.53963683942453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8927.1362 -8927.1362 -9096.6052 -9096.6052 327.84932 327.84932 92162.167 92162.167 396.35847 396.35847 149000 -8917.1012 -8917.1012 -9089.6105 -9089.6105 333.73086 333.73086 92238.862 92238.862 -2713.4656 -2713.4656 Loop time of 46.9132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.031 hours/ns, 21.316 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.446 | 46.446 | 46.446 | 0.0 | 99.00 Neigh | 0.041162 | 0.041162 | 0.041162 | 0.0 | 0.09 Comm | 0.068907 | 0.068907 | 0.068907 | 0.0 | 0.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.33589 | 0.33589 | 0.33589 | 0.0 | 0.72 Other | | 0.02137 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567354 ave 567354 max 567354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567354 Ave neighs/atom = 141.839 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43019776237, Press = 8.42667905356848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8917.1012 -8917.1012 -9089.6105 -9089.6105 333.73086 333.73086 92238.862 92238.862 -2713.4656 -2713.4656 150000 -8926.1868 -8926.1868 -9099.0324 -9099.0324 334.38143 334.38143 92170.77 92170.77 394.95966 394.95966 Loop time of 49.3188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.276 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.82 | 48.82 | 48.82 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069275 | 0.069275 | 0.069275 | 0.0 | 0.14 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.40777 | 0.40777 | 0.40777 | 0.0 | 0.83 Other | | 0.02148 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567082 ave 567082 max 567082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567082 Ave neighs/atom = 141.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436782735365, Press = 8.30311799126393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8926.1868 -8926.1868 -9099.0324 -9099.0324 334.38143 334.38143 92170.77 92170.77 394.95966 394.95966 151000 -8921.9987 -8921.9987 -9096.1039 -9096.1039 336.81842 336.81842 92135.201 92135.201 1434.2386 1434.2386 Loop time of 56.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.787 hours/ns, 17.596 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.213 | 56.213 | 56.213 | 0.0 | 98.91 Neigh | 0.059537 | 0.059537 | 0.059537 | 0.0 | 0.10 Comm | 0.069387 | 0.069387 | 0.069387 | 0.0 | 0.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.44834 | 0.44834 | 0.44834 | 0.0 | 0.79 Other | | 0.04165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567350 ave 567350 max 567350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567350 Ave neighs/atom = 141.838 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447014523901, Press = 8.50292799933935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8921.9987 -8921.9987 -9096.1039 -9096.1039 336.81842 336.81842 92135.201 92135.201 1434.2386 1434.2386 152000 -8926.5108 -8926.5108 -9102.6707 -9102.6707 340.79327 340.79327 92193.792 92193.792 -1878.6622 -1878.6622 Loop time of 55.5027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.417 hours/ns, 18.017 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.987 | 54.987 | 54.987 | 0.0 | 99.07 Neigh | 0.063058 | 0.063058 | 0.063058 | 0.0 | 0.11 Comm | 0.070329 | 0.070329 | 0.070329 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33163 | 0.33163 | 0.33163 | 0.0 | 0.60 Other | | 0.05095 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566980 ave 566980 max 566980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566980 Ave neighs/atom = 141.745 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.449614488081, Press = 8.22372090270531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8926.5108 -8926.5108 -9102.6707 -9102.6707 340.79327 340.79327 92193.792 92193.792 -1878.6622 -1878.6622 153000 -8930.992 -8930.992 -9103.3636 -9103.3636 333.46444 333.46444 92159.965 92159.965 494.19157 494.19157 Loop time of 54.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.185 hours/ns, 18.293 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.106 | 54.106 | 54.106 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43823 | 0.43823 | 0.43823 | 0.0 | 0.80 Other | | 0.02178 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567656 ave 567656 max 567656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567656 Ave neighs/atom = 141.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450687592125, Press = 8.1165417270742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8930.992 -8930.992 -9103.3636 -9103.3636 333.46444 333.46444 92159.965 92159.965 494.19157 494.19157 154000 -8927.1895 -8927.1895 -9095.8639 -9095.8639 326.31204 326.31204 92259.713 92259.713 1258.5909 1258.5909 Loop time of 57.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.002 hours/ns, 17.359 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.091 | 57.091 | 57.091 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34218 | 0.34218 | 0.34218 | 0.0 | 0.59 Other | | 0.02162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567598 ave 567598 max 567598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567598 Ave neighs/atom = 141.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444843538243, Press = 8.11328760892845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8927.1895 -8927.1895 -9095.8639 -9095.8639 326.31204 326.31204 92259.713 92259.713 1258.5909 1258.5909 155000 -8930.9992 -8930.9992 -9103.0244 -9103.0244 332.79444 332.79444 92180.247 92180.247 1214.9384 1214.9384 Loop time of 57.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.876 hours/ns, 17.497 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.514 | 56.514 | 56.514 | 0.0 | 98.88 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 0.07 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3875 | 0.3875 | 0.3875 | 0.0 | 0.68 Other | | 0.1023 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567442 ave 567442 max 567442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567442 Ave neighs/atom = 141.861 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427739520783, Press = 8.2070995725847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8930.9992 -8930.9992 -9103.0244 -9103.0244 332.79444 332.79444 92180.247 92180.247 1214.9384 1214.9384 156000 -8928.5408 -8928.5408 -9103.2884 -9103.2884 338.06098 338.06098 92209.498 92209.498 107.56772 107.56772 Loop time of 56.55 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.708 hours/ns, 17.683 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.082 | 56.082 | 56.082 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33658 | 0.33658 | 0.33658 | 0.0 | 0.60 Other | | 0.02155 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567436 ave 567436 max 567436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567436 Ave neighs/atom = 141.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43289502879, Press = 8.11497278843788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8928.5408 -8928.5408 -9103.2884 -9103.2884 338.06098 338.06098 92209.498 92209.498 107.56772 107.56772 157000 -8921.6936 -8921.6936 -9098.3405 -9098.3405 341.73546 341.73546 92230.124 92230.124 2580.7081 2580.7081 Loop time of 56.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.851 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.394 | 55.394 | 55.394 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31682 | 0.31682 | 0.31682 | 0.0 | 0.57 Other | | 0.1018 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567466 ave 567466 max 567466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567466 Ave neighs/atom = 141.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442593968328, Press = 7.92802523839883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8921.6936 -8921.6936 -9098.3405 -9098.3405 341.73546 341.73546 92230.124 92230.124 2580.7081 2580.7081 158000 -8931.783 -8931.783 -9103.0839 -9103.0839 331.39313 331.39313 92228.652 92228.652 -1257.2164 -1257.2164 Loop time of 54.3225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.090 hours/ns, 18.409 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.675 | 53.675 | 53.675 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45694 | 0.45694 | 0.45694 | 0.0 | 0.84 Other | | 0.0618 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567382 ave 567382 max 567382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567382 Ave neighs/atom = 141.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446980652709, Press = 7.83150116266709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8931.783 -8931.783 -9103.0839 -9103.0839 331.39313 331.39313 92228.652 92228.652 -1257.2164 -1257.2164 159000 -8924.6775 -8924.6775 -9098.135 -9098.135 335.56544 335.56544 92356.601 92356.601 -1419.7546 -1419.7546 Loop time of 55.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.514 hours/ns, 17.906 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.258 | 55.258 | 55.258 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069245 | 0.069245 | 0.069245 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43848 | 0.43848 | 0.43848 | 0.0 | 0.79 Other | | 0.08273 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566794 ave 566794 max 566794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566794 Ave neighs/atom = 141.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45911585357, Press = 7.80308627960207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8924.6775 -8924.6775 -9098.135 -9098.135 335.56544 335.56544 92356.601 92356.601 -1419.7546 -1419.7546 160000 -8930.6775 -8930.6775 -9102.3683 -9102.3683 332.14768 332.14768 92298.276 92298.276 1643.9422 1643.9422 Loop time of 50.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.964 hours/ns, 19.892 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.735 | 49.735 | 49.735 | 0.0 | 98.94 Neigh | 0.036848 | 0.036848 | 0.036848 | 0.0 | 0.07 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.33 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.28978 | 0.28978 | 0.28978 | 0.0 | 0.58 Other | | 0.04221 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567024 ave 567024 max 567024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567024 Ave neighs/atom = 141.756 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.467672681033, Press = 7.86729197779499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8930.6775 -8930.6775 -9102.3683 -9102.3683 332.14768 332.14768 92298.276 92298.276 1643.9422 1643.9422 161000 -8924.9932 -8924.9932 -9100.2843 -9100.2843 339.11249 339.11249 92237.97 92237.97 4859.6694 4859.6694 Loop time of 57.8852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.079 hours/ns, 17.276 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.271 | 57.271 | 57.271 | 0.0 | 98.94 Neigh | 0.097669 | 0.097669 | 0.097669 | 0.0 | 0.17 Comm | 0.069698 | 0.069698 | 0.069698 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40504 | 0.40504 | 0.40504 | 0.0 | 0.70 Other | | 0.04198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566876 ave 566876 max 566876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566876 Ave neighs/atom = 141.719 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469102081866, Press = 7.94737056410685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8924.9932 -8924.9932 -9100.2843 -9100.2843 339.11249 339.11249 92237.97 92237.97 4859.6694 4859.6694 162000 -8932.6211 -8932.6211 -9103.1736 -9103.1736 329.94551 329.94551 92289.575 92289.575 2021.4851 2021.4851 Loop time of 55.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.414 hours/ns, 18.021 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.836 | 54.836 | 54.836 | 0.0 | 98.82 Neigh | 0.056974 | 0.056974 | 0.056974 | 0.0 | 0.10 Comm | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3889 | 0.3889 | 0.3889 | 0.0 | 0.70 Other | | 0.07645 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566850 ave 566850 max 566850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566850 Ave neighs/atom = 141.713 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465283242857, Press = 7.53090703781403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8932.6211 -8932.6211 -9103.1736 -9103.1736 329.94551 329.94551 92289.575 92289.575 2021.4851 2021.4851 163000 -8926.8333 -8926.8333 -9100.9748 -9100.9748 336.88853 336.88853 92298.12 92298.12 4405.5155 4405.5155 Loop time of 57.2607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.906 hours/ns, 17.464 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.7 | 56.7 | 56.7 | 0.0 | 99.02 Neigh | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.07 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32925 | 0.32925 | 0.32925 | 0.0 | 0.57 Other | | 0.05187 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566808 ave 566808 max 566808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566808 Ave neighs/atom = 141.702 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472071980624, Press = 7.8064881415155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8926.8333 -8926.8333 -9100.9748 -9100.9748 336.88853 336.88853 92298.12 92298.12 4405.5155 4405.5155 164000 -8932.2341 -8932.2341 -9104.0941 -9104.0941 332.47483 332.47483 92324.224 92324.224 -205.34679 -205.34679 Loop time of 54.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.152 hours/ns, 18.332 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.06 | 54.06 | 54.06 | 0.0 | 99.10 Neigh | 0.038958 | 0.038958 | 0.038958 | 0.0 | 0.07 Comm | 0.070295 | 0.070295 | 0.070295 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35761 | 0.35761 | 0.35761 | 0.0 | 0.66 Other | | 0.0219 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566410 ave 566410 max 566410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566410 Ave neighs/atom = 141.602 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465106874146, Press = 7.49432145035077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8932.2341 -8932.2341 -9104.0941 -9104.0941 332.47483 332.47483 92324.224 92324.224 -205.34679 -205.34679 165000 -8926.2904 -8926.2904 -9099.0354 -9099.0354 334.18695 334.18695 92387.169 92387.169 -1911.1914 -1911.1914 Loop time of 55.6373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.455 hours/ns, 17.974 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.074 | 55.074 | 55.074 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35918 | 0.35918 | 0.35918 | 0.0 | 0.65 Other | | 0.06167 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566508 ave 566508 max 566508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566508 Ave neighs/atom = 141.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.462114956636, Press = 7.44747385464961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8926.2904 -8926.2904 -9099.0354 -9099.0354 334.18695 334.18695 92387.169 92387.169 -1911.1914 -1911.1914 166000 -8933.368 -8933.368 -9100.7146 -9100.7146 323.74324 323.74324 92331.408 92331.408 1460.2178 1460.2178 Loop time of 53.4257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.840 hours/ns, 18.718 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.795 | 52.795 | 52.795 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1684 | 0.1684 | 0.1684 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40097 | 0.40097 | 0.40097 | 0.0 | 0.75 Other | | 0.06165 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566500 ave 566500 max 566500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566500 Ave neighs/atom = 141.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465790554632, Press = 7.51398916447327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8933.368 -8933.368 -9100.7146 -9100.7146 323.74324 323.74324 92331.408 92331.408 1460.2178 1460.2178 167000 -8931.7143 -8931.7143 -9103.2609 -9103.2609 331.86853 331.86853 92307.213 92307.213 1987.4016 1987.4016 Loop time of 55.0805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.300 hours/ns, 18.155 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.586 | 54.586 | 54.586 | 0.0 | 99.10 Neigh | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.07 Comm | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32604 | 0.32604 | 0.32604 | 0.0 | 0.59 Other | | 0.04139 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566220 ave 566220 max 566220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566220 Ave neighs/atom = 141.555 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.47451900274, Press = 7.53957451887704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8931.7143 -8931.7143 -9103.2609 -9103.2609 331.86853 331.86853 92307.213 92307.213 1987.4016 1987.4016 168000 -8929.7269 -8929.7269 -9102.2176 -9102.2176 333.69506 333.69506 92397.989 92397.989 589.68212 589.68212 Loop time of 58.5434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.262 hours/ns, 17.081 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.904 | 57.904 | 57.904 | 0.0 | 98.91 Neigh | 0.038506 | 0.038506 | 0.038506 | 0.0 | 0.07 Comm | 0.072602 | 0.072602 | 0.072602 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.465 | 0.465 | 0.465 | 0.0 | 0.79 Other | | 0.06301 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566444 ave 566444 max 566444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566444 Ave neighs/atom = 141.611 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486447580022, Press = 7.48250721660443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8929.7269 -8929.7269 -9102.2176 -9102.2176 333.69506 333.69506 92397.989 92397.989 589.68212 589.68212 169000 -8930.5426 -8930.5426 -9103.9982 -9103.9982 335.56167 335.56167 92478.023 92478.023 -2220.6546 -2220.6546 Loop time of 61.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.990 hours/ns, 16.350 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.715 | 60.715 | 60.715 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27065 | 0.27065 | 0.27065 | 0.0 | 0.44 Other | | 0.06337 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566378 ave 566378 max 566378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566378 Ave neighs/atom = 141.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.48663521928, Press = 7.43777971364962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8930.5426 -8930.5426 -9103.9982 -9103.9982 335.56167 335.56167 92478.023 92478.023 -2220.6546 -2220.6546 170000 -8932.3028 -8932.3028 -9107.4326 -9107.4326 338.80052 338.80052 92382.54 92382.54 -1231.4631 -1231.4631 Loop time of 55.5105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.420 hours/ns, 18.015 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.032 | 55.032 | 55.032 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06911 | 0.06911 | 0.06911 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35867 | 0.35867 | 0.35867 | 0.0 | 0.65 Other | | 0.05104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566008 ave 566008 max 566008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566008 Ave neighs/atom = 141.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.494220382928, Press = 7.50338124215636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8932.3028 -8932.3028 -9107.4326 -9107.4326 338.80052 338.80052 92382.54 92382.54 -1231.4631 -1231.4631 171000 -8932.9157 -8932.9157 -9103.0666 -9103.0666 329.16841 329.16841 92436.49 92436.49 403.58655 403.58655 Loop time of 58.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.205 hours/ns, 17.142 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.509 | 57.509 | 57.509 | 0.0 | 98.58 Neigh | 0.082946 | 0.082946 | 0.082946 | 0.0 | 0.14 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59171 | 0.59171 | 0.59171 | 0.0 | 1.01 Other | | 0.04259 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565864 ave 565864 max 565864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565864 Ave neighs/atom = 141.466 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491489016787, Press = 7.36665178629621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8932.9157 -8932.9157 -9103.0666 -9103.0666 329.16841 329.16841 92436.49 92436.49 403.58655 403.58655 172000 -8928.6226 -8928.6226 -9104.1836 -9104.1836 339.63467 339.63467 92541.395 92541.395 -4629.1887 -4629.1887 Loop time of 57.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.915 hours/ns, 17.454 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.625 | 56.625 | 56.625 | 0.0 | 98.83 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 0.19 Comm | 0.1811 | 0.1811 | 0.1811 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29774 | 0.29774 | 0.29774 | 0.0 | 0.52 Other | | 0.08177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566866 ave 566866 max 566866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566866 Ave neighs/atom = 141.716 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.504508935718, Press = 7.17235202426646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8928.6226 -8928.6226 -9104.1836 -9104.1836 339.63467 339.63467 92541.395 92541.395 -4629.1887 -4629.1887 173000 -8935.254 -8935.254 -9110.1124 -9110.1124 338.27534 338.27534 92483.311 92483.311 -3552.9256 -3552.9256 Loop time of 53.9558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.988 hours/ns, 18.534 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.339 | 53.339 | 53.339 | 0.0 | 98.86 Neigh | 0.057088 | 0.057088 | 0.057088 | 0.0 | 0.11 Comm | 0.069028 | 0.069028 | 0.069028 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46891 | 0.46891 | 0.46891 | 0.0 | 0.87 Other | | 0.02174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566124 ave 566124 max 566124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566124 Ave neighs/atom = 141.531 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.502649333783, Press = 7.08920078657015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8935.254 -8935.254 -9110.1124 -9110.1124 338.27534 338.27534 92483.311 92483.311 -3552.9256 -3552.9256 174000 -8941.7984 -8941.7984 -9111.8384 -9111.8384 328.9539 328.9539 92515.6 92515.6 1846.8108 1846.8108 Loop time of 56.8943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.804 hours/ns, 17.576 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.221 | 56.221 | 56.221 | 0.0 | 98.82 Neigh | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.21 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37315 | 0.37315 | 0.37315 | 0.0 | 0.66 Other | | 0.04129 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565168 ave 565168 max 565168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565168 Ave neighs/atom = 141.292 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503295585868, Press = 7.22216490435797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8941.7984 -8941.7984 -9111.8384 -9111.8384 328.9539 328.9539 92515.6 92515.6 1846.8108 1846.8108 175000 -8936.0598 -8936.0598 -9111.8896 -9111.8896 340.15453 340.15453 92585.642 92585.642 1462.0127 1462.0127 Loop time of 58.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.361 hours/ns, 16.978 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.247 | 58.247 | 58.247 | 0.0 | 98.89 Neigh | 0.038217 | 0.038217 | 0.038217 | 0.0 | 0.06 Comm | 0.13063 | 0.13063 | 0.13063 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38209 | 0.38209 | 0.38209 | 0.0 | 0.65 Other | | 0.1023 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565118 ave 565118 max 565118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565118 Ave neighs/atom = 141.28 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506141665874, Press = 7.2371578218392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8936.0598 -8936.0598 -9111.8896 -9111.8896 340.15453 340.15453 92585.642 92585.642 1462.0127 1462.0127 176000 -8944.2385 -8944.2385 -9117.6019 -9117.6019 335.38332 335.38332 92572.224 92572.224 -432.29443 -432.29443 Loop time of 56.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.716 hours/ns, 17.675 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.9 | 55.9 | 55.9 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47547 | 0.47547 | 0.47547 | 0.0 | 0.84 Other | | 0.09211 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564918 ave 564918 max 564918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564918 Ave neighs/atom = 141.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.51535166353, Press = 7.26024616295577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8944.2385 -8944.2385 -9117.6019 -9117.6019 335.38332 335.38332 92572.224 92572.224 -432.29443 -432.29443 177000 -8941.2067 -8941.2067 -9112.7459 -9112.7459 331.85404 331.85404 92563.838 92563.838 2131.525 2131.525 Loop time of 52.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.649 hours/ns, 18.962 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.142 | 52.142 | 52.142 | 0.0 | 98.87 Neigh | 0.037058 | 0.037058 | 0.037058 | 0.0 | 0.07 Comm | 0.058966 | 0.058966 | 0.058966 | 0.0 | 0.11 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.45684 | 0.45684 | 0.45684 | 0.0 | 0.87 Other | | 0.04159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565018 ave 565018 max 565018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565018 Ave neighs/atom = 141.255 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.517290991525, Press = 7.13788711976624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8941.2067 -8941.2067 -9112.7459 -9112.7459 331.85404 331.85404 92563.838 92563.838 2131.525 2131.525 178000 -8941.5562 -8941.5562 -9113.2682 -9113.2682 332.18857 332.18857 92583.484 92583.484 1189.4585 1189.4585 Loop time of 52.5567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.599 hours/ns, 19.027 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.015 | 52.015 | 52.015 | 0.0 | 98.97 Neigh | 0.036898 | 0.036898 | 0.036898 | 0.0 | 0.07 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35563 | 0.35563 | 0.35563 | 0.0 | 0.68 Other | | 0.04125 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564982 ave 564982 max 564982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564982 Ave neighs/atom = 141.245 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509684110039, Press = 7.1350749952596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8941.5562 -8941.5562 -9113.2682 -9113.2682 332.18857 332.18857 92583.484 92583.484 1189.4585 1189.4585 179000 -8948.8887 -8948.8887 -9118.4558 -9118.4558 328.03918 328.03918 92614.184 92614.184 -115.55414 -115.55414 Loop time of 54.709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.197 hours/ns, 18.279 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.05 | 54.05 | 54.05 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47234 | 0.47234 | 0.47234 | 0.0 | 0.86 Other | | 0.07662 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565196 ave 565196 max 565196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565196 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499806641247, Press = 6.97926512222235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8948.8887 -8948.8887 -9118.4558 -9118.4558 328.03918 328.03918 92614.184 92614.184 -115.55414 -115.55414 180000 -8942.4178 -8942.4178 -9115.0403 -9115.0403 333.94997 333.94997 92645.763 92645.763 234.29528 234.29528 Loop time of 53.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.760 hours/ns, 18.819 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.578 | 52.578 | 52.578 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36791 | 0.36791 | 0.36791 | 0.0 | 0.69 Other | | 0.06153 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564844 ave 564844 max 564844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564844 Ave neighs/atom = 141.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.488928461001, Press = 6.94972976290766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8942.4178 -8942.4178 -9115.0403 -9115.0403 333.94997 333.94997 92645.763 92645.763 234.29528 234.29528 181000 -8947.3486 -8947.3486 -9120.7176 -9120.7176 335.39409 335.39409 92608.807 92608.807 1124.8575 1124.8575 Loop time of 51.4507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.958 | 50.958 | 50.958 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34399 | 0.34399 | 0.34399 | 0.0 | 0.67 Other | | 0.04105 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565022 ave 565022 max 565022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565022 Ave neighs/atom = 141.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479758588759, Press = 6.9626454574732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8947.3486 -8947.3486 -9120.7176 -9120.7176 335.39409 335.39409 92608.807 92608.807 1124.8575 1124.8575 182000 -8942.8012 -8942.8012 -9119.0537 -9119.0537 340.97238 340.97238 92535.409 92535.409 720.94726 720.94726 Loop time of 49.4476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.735 hours/ns, 20.223 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.836 | 48.836 | 48.836 | 0.0 | 98.76 Neigh | 0.056173 | 0.056173 | 0.056173 | 0.0 | 0.11 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38574 | 0.38574 | 0.38574 | 0.0 | 0.78 Other | | 0.04076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565382 ave 565382 max 565382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565382 Ave neighs/atom = 141.345 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.474738193802, Press = 6.86630428847516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8942.8012 -8942.8012 -9119.0537 -9119.0537 340.97238 340.97238 92535.409 92535.409 720.94726 720.94726 183000 -8952.1591 -8952.1591 -9119.1372 -9119.1372 323.03044 323.03044 92640.704 92640.704 1784.2654 1784.2654 Loop time of 49.9341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.871 hours/ns, 20.026 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.37 | 49.37 | 49.37 | 0.0 | 98.87 Neigh | 0.05874 | 0.05874 | 0.05874 | 0.0 | 0.12 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38012 | 0.38012 | 0.38012 | 0.0 | 0.76 Other | | 0.02105 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564578 ave 564578 max 564578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564578 Ave neighs/atom = 141.144 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463972318697, Press = 6.94660163600806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8952.1591 -8952.1591 -9119.1372 -9119.1372 323.03044 323.03044 92640.704 92640.704 1784.2654 1784.2654 184000 -8940.1768 -8940.1768 -9114.8154 -9114.8154 337.85033 337.85033 92569.512 92569.512 2432.0994 2432.0994 Loop time of 49.9784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.883 hours/ns, 20.009 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.449 | 49.449 | 49.449 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35993 | 0.35993 | 0.35993 | 0.0 | 0.72 Other | | 0.0409 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564798 ave 564798 max 564798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564798 Ave neighs/atom = 141.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46103062484, Press = 6.90535065414568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8940.1768 -8940.1768 -9114.8154 -9114.8154 337.85033 337.85033 92569.512 92569.512 2432.0994 2432.0994 185000 -8949.2135 -8949.2135 -9119.2362 -9119.2362 328.92034 328.92034 92606.88 92606.88 3602.3911 3602.3911 Loop time of 49.8989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.434 | 49.434 | 49.434 | 0.0 | 99.07 Neigh | 0.059226 | 0.059226 | 0.059226 | 0.0 | 0.12 Comm | 0.088494 | 0.088494 | 0.088494 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29594 | 0.29594 | 0.29594 | 0.0 | 0.59 Other | | 0.021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564394 ave 564394 max 564394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564394 Ave neighs/atom = 141.099 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465324527252, Press = 6.83225084697195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8949.2135 -8949.2135 -9119.2362 -9119.2362 328.92034 328.92034 92606.88 92606.88 3602.3911 3602.3911 186000 -8946.8679 -8946.8679 -9119.8619 -9119.8619 334.66858 334.66858 92718.952 92718.952 -1275.9595 -1275.9595 Loop time of 51.4216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.284 hours/ns, 19.447 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.804 | 50.804 | 50.804 | 0.0 | 98.80 Neigh | 0.03671 | 0.03671 | 0.03671 | 0.0 | 0.07 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42931 | 0.42931 | 0.42931 | 0.0 | 0.83 Other | | 0.02248 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564166 ave 564166 max 564166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564166 Ave neighs/atom = 141.042 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.463864831551, Press = 6.84177638567784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8946.8679 -8946.8679 -9119.8619 -9119.8619 334.66858 334.66858 92718.952 92718.952 -1275.9595 -1275.9595 187000 -8951.8897 -8951.8897 -9123.0491 -9123.0491 331.11959 331.11959 92656.109 92656.109 440.1138 440.1138 Loop time of 50.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.025 hours/ns, 19.806 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.814 | 49.814 | 49.814 | 0.0 | 98.66 Neigh | 0.037732 | 0.037732 | 0.037732 | 0.0 | 0.07 Comm | 0.12847 | 0.12847 | 0.12847 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44873 | 0.44873 | 0.44873 | 0.0 | 0.89 Other | | 0.06137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564232 ave 564232 max 564232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564232 Ave neighs/atom = 141.058 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452015889199, Press = 6.62569103727939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8951.8897 -8951.8897 -9123.0491 -9123.0491 331.11959 331.11959 92656.109 92656.109 440.1138 440.1138 188000 -8947.4714 -8947.4714 -9117.8005 -9117.8005 329.5131 329.5131 92737.399 92737.399 1225.746 1225.746 Loop time of 47.3976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.166 hours/ns, 21.098 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.824 | 46.824 | 46.824 | 0.0 | 98.79 Neigh | 0.06122 | 0.06122 | 0.06122 | 0.0 | 0.13 Comm | 0.068035 | 0.068035 | 0.068035 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3632 | 0.3632 | 0.3632 | 0.0 | 0.77 Other | | 0.08072 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564138 ave 564138 max 564138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564138 Ave neighs/atom = 141.035 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447142980749, Press = 6.75964192379756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8947.4714 -8947.4714 -9117.8005 -9117.8005 329.5131 329.5131 92737.399 92737.399 1225.746 1225.746 189000 -8949.7305 -8949.7305 -9121.1974 -9121.1974 331.7144 331.7144 92717.927 92717.927 2778.736 2778.736 Loop time of 45.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.704 hours/ns, 21.865 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.213 | 45.213 | 45.213 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35259 | 0.35259 | 0.35259 | 0.0 | 0.77 Other | | 0.06124 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564174 ave 564174 max 564174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564174 Ave neighs/atom = 141.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451401191837, Press = 6.72133341205334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8949.7305 -8949.7305 -9121.1974 -9121.1974 331.7144 331.7144 92717.927 92717.927 2778.736 2778.736 190000 -8943.442 -8943.442 -9116.3521 -9116.3521 334.50632 334.50632 92770.563 92770.563 -3298.5875 -3298.5875 Loop time of 42.6167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.838 hours/ns, 23.465 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.058 | 42.058 | 42.058 | 0.0 | 98.69 Neigh | 0.028688 | 0.028688 | 0.028688 | 0.0 | 0.07 Comm | 0.067843 | 0.067843 | 0.067843 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40188 | 0.40188 | 0.40188 | 0.0 | 0.94 Other | | 0.06041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564468 ave 564468 max 564468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564468 Ave neighs/atom = 141.117 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455717729658, Press = 6.49985410404472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8943.442 -8943.442 -9116.3521 -9116.3521 334.50632 334.50632 92770.563 92770.563 -3298.5875 -3298.5875 191000 -8954.5278 -8954.5278 -9123.211 -9123.211 326.32921 326.32921 92681.421 92681.421 481.48566 481.48566 Loop time of 42.6315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.842 hours/ns, 23.457 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.166 | 42.166 | 42.166 | 0.0 | 98.91 Neigh | 0.067341 | 0.067341 | 0.067341 | 0.0 | 0.16 Comm | 0.086609 | 0.086609 | 0.086609 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29128 | 0.29128 | 0.29128 | 0.0 | 0.68 Other | | 0.02039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564366 ave 564366 max 564366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564366 Ave neighs/atom = 141.091 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460363523555, Press = 6.56404890894634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8954.5278 -8954.5278 -9123.211 -9123.211 326.32921 326.32921 92681.421 92681.421 481.48566 481.48566 192000 -8949.7916 -8949.7916 -9122.6667 -9122.6667 334.43856 334.43856 92654.878 92654.878 1713.2862 1713.2862 Loop time of 41.6178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.560 hours/ns, 24.028 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.11 | 41.11 | 41.11 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086485 | 0.086485 | 0.086485 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38027 | 0.38027 | 0.38027 | 0.0 | 0.91 Other | | 0.04059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564696 ave 564696 max 564696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564696 Ave neighs/atom = 141.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459785780395, Press = 6.64725809110262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8949.7916 -8949.7916 -9122.6667 -9122.6667 334.43856 334.43856 92654.878 92654.878 1713.2862 1713.2862 193000 -8949.6304 -8949.6304 -9122.9805 -9122.9805 335.35764 335.35764 92729.314 92729.314 -1959.4114 -1959.4114 Loop time of 41.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.647 hours/ns, 23.851 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.341 | 41.341 | 41.341 | 0.0 | 98.60 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.03 Comm | 0.17696 | 0.17696 | 0.17696 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31546 | 0.31546 | 0.31546 | 0.0 | 0.75 Other | | 0.08056 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564756 ave 564756 max 564756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564756 Ave neighs/atom = 141.189 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45403081401, Press = 6.45921288507872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8949.6304 -8949.6304 -9122.9805 -9122.9805 335.35764 335.35764 92729.314 92729.314 -1959.4114 -1959.4114 194000 -8951.0151 -8951.0151 -9123.3446 -9123.3446 333.38308 333.38308 92812.571 92812.571 -2572.4958 -2572.4958 Loop time of 36.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.122 hours/ns, 27.442 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.972 | 35.972 | 35.972 | 0.0 | 98.71 Neigh | 0.039103 | 0.039103 | 0.039103 | 0.0 | 0.11 Comm | 0.046764 | 0.046764 | 0.046764 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32221 | 0.32221 | 0.32221 | 0.0 | 0.88 Other | | 0.06058 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564076 ave 564076 max 564076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564076 Ave neighs/atom = 141.019 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455014813094, Press = 6.51877211115016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8951.0151 -8951.0151 -9123.3446 -9123.3446 333.38308 333.38308 92812.571 92812.571 -2572.4958 -2572.4958 195000 -8955.4872 -8955.4872 -9124.9555 -9124.9555 327.84792 327.84792 92690.102 92690.102 383.9919 383.9919 Loop time of 40.19 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.164 hours/ns, 24.882 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.82 | 39.82 | 39.82 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086429 | 0.086429 | 0.086429 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2425 | 0.2425 | 0.2425 | 0.0 | 0.60 Other | | 0.04074 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563672 ave 563672 max 563672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563672 Ave neighs/atom = 140.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448210704873, Press = 6.39245078810448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8955.4872 -8955.4872 -9124.9555 -9124.9555 327.84792 327.84792 92690.102 92690.102 383.9919 383.9919 196000 -8952.1803 -8952.1803 -9124.6254 -9124.6254 333.60658 333.60658 92634.549 92634.549 1941.5927 1941.5927 Loop time of 41.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.547 hours/ns, 24.055 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.182 | 41.182 | 41.182 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086499 | 0.086499 | 0.086499 | 0.0 | 0.21 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26138 | 0.26138 | 0.26138 | 0.0 | 0.63 Other | | 0.04067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564340 ave 564340 max 564340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564340 Ave neighs/atom = 141.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4498436992, Press = 6.38386673541519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8952.1803 -8952.1803 -9124.6254 -9124.6254 333.60658 333.60658 92634.549 92634.549 1941.5927 1941.5927 197000 -8956.5556 -8956.5556 -9127.5932 -9127.5932 330.88382 330.88382 92818.747 92818.747 -3051.0217 -3051.0217 Loop time of 42.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.714 hours/ns, 23.713 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.76 | 41.76 | 41.76 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067071 | 0.067071 | 0.067071 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26294 | 0.26294 | 0.26294 | 0.0 | 0.62 Other | | 0.08068 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564582 ave 564582 max 564582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564582 Ave neighs/atom = 141.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45365406976, Press = 6.30121597421154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8956.5556 -8956.5556 -9127.5932 -9127.5932 330.88382 330.88382 92818.747 92818.747 -3051.0217 -3051.0217 198000 -8946.5588 -8946.5588 -9119.234 -9119.234 334.05202 334.05202 92721.463 92721.463 903.99149 903.99149 Loop time of 39.233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.898 hours/ns, 25.489 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.83 | 38.83 | 38.83 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067151 | 0.067151 | 0.067151 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27486 | 0.27486 | 0.27486 | 0.0 | 0.70 Other | | 0.0613 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563712 ave 563712 max 563712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563712 Ave neighs/atom = 140.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.451009071941, Press = 6.31133452480049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8946.5588 -8946.5588 -9119.234 -9119.234 334.05202 334.05202 92721.463 92721.463 903.99149 903.99149 199000 -8949.335 -8949.335 -9122.4274 -9122.4274 334.859 334.859 92742.187 92742.187 -1941.871 -1941.871 Loop time of 39.5417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.290 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.052 | 39.052 | 39.052 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 0.82 Other | | 0.0607 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564378 ave 564378 max 564378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564378 Ave neighs/atom = 141.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455624628126, Press = 6.60108895346624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8949.335 -8949.335 -9122.4274 -9122.4274 334.859 334.859 92742.187 92742.187 -1941.871 -1941.871 200000 -8954.893 -8954.893 -9123.0727 -9123.0727 325.35521 325.35521 92754.656 92754.656 -1205.2808 -1205.2808 Loop time of 37.0666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.296 hours/ns, 26.978 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.619 | 36.619 | 36.619 | 0.0 | 98.79 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 0.05 Comm | 0.086562 | 0.086562 | 0.086562 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28131 | 0.28131 | 0.28131 | 0.0 | 0.76 Other | | 0.06045 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564860 ave 564860 max 564860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564860 Ave neighs/atom = 141.215 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446945926874, Press = 6.21956547978752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8954.893 -8954.893 -9123.0727 -9123.0727 325.35521 325.35521 92754.656 92754.656 -1205.2808 -1205.2808 201000 -8957.6237 -8957.6237 -9127.0806 -9127.0806 327.82579 327.82579 92809.425 92809.425 -2856.943 -2856.943 Loop time of 38.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.610 hours/ns, 26.181 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.725 | 37.725 | 37.725 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086364 | 0.086364 | 0.086364 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32354 | 0.32354 | 0.32354 | 0.0 | 0.85 Other | | 0.06069 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563836 ave 563836 max 563836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563836 Ave neighs/atom = 140.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.445606945147, Press = 6.26579707372587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8957.6237 -8957.6237 -9127.0806 -9127.0806 327.82579 327.82579 92809.425 92809.425 -2856.943 -2856.943 202000 -8950.9599 -8950.9599 -9125.4499 -9125.4499 337.56273 337.56273 92663.256 92663.256 3968.7875 3968.7875 Loop time of 38.3075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.641 hours/ns, 26.105 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.858 | 37.858 | 37.858 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29714 | 0.29714 | 0.29714 | 0.0 | 0.78 Other | | 0.04063 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563502 ave 563502 max 563502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563502 Ave neighs/atom = 140.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.43572537224, Press = 6.18416271797072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8950.9599 -8950.9599 -9125.4499 -9125.4499 337.56273 337.56273 92663.256 92663.256 3968.7875 3968.7875 203000 -8951.3368 -8951.3368 -9124.3983 -9124.3983 334.79906 334.79906 92723.026 92723.026 -1419.0299 -1419.0299 Loop time of 48.9737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.604 hours/ns, 20.419 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.379 | 48.379 | 48.379 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40538 | 0.40538 | 0.40538 | 0.0 | 0.83 Other | | 0.06111 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564692 ave 564692 max 564692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564692 Ave neighs/atom = 141.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425189394241, Press = 5.98323617087054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8951.3368 -8951.3368 -9124.3983 -9124.3983 334.79906 334.79906 92723.026 92723.026 -1419.0299 -1419.0299 204000 -8955.076 -8955.076 -9126.3816 -9126.3816 331.40231 331.40231 92714.07 92714.07 444.79575 444.79575 Loop time of 49.3364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.705 hours/ns, 20.269 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.885 | 48.885 | 48.885 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087532 | 0.087532 | 0.087532 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30306 | 0.30306 | 0.30306 | 0.0 | 0.61 Other | | 0.06081 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564506 ave 564506 max 564506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564506 Ave neighs/atom = 141.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426533846158, Press = 6.21337848058723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8955.076 -8955.076 -9126.3816 -9126.3816 331.40231 331.40231 92714.07 92714.07 444.79575 444.79575 205000 -8948.6039 -8948.6039 -9122.4032 -9122.4032 336.22668 336.22668 92766.347 92766.347 -1452.654 -1452.654 Loop time of 49.6941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.804 hours/ns, 20.123 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.261 | 49.261 | 49.261 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.53 Other | | 0.06097 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564528 ave 564528 max 564528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564528 Ave neighs/atom = 141.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.433487703713, Press = 6.15593182931873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8948.6039 -8948.6039 -9122.4032 -9122.4032 336.22668 336.22668 92766.347 92766.347 -1452.654 -1452.654 206000 -8951.6551 -8951.6551 -9122.3845 -9122.3845 330.28758 330.28758 92699.098 92699.098 57.935955 57.935955 Loop time of 50.0738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.909 hours/ns, 19.971 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.471 | 49.471 | 49.471 | 0.0 | 98.80 Neigh | 0.025127 | 0.025127 | 0.025127 | 0.0 | 0.05 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.43621 | 0.43621 | 0.43621 | 0.0 | 0.87 Other | | 0.04109 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564020 ave 564020 max 564020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564020 Ave neighs/atom = 141.005 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436657540994, Press = 6.16659887116128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8951.6551 -8951.6551 -9122.3845 -9122.3845 330.28758 330.28758 92699.098 92699.098 57.935955 57.935955 207000 -8957.7667 -8957.7667 -9128.812 -9128.812 330.89872 330.89872 92700.04 92700.04 598.64456 598.64456 Loop time of 50.536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.038 hours/ns, 19.788 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.046 | 50.046 | 50.046 | 0.0 | 99.03 Neigh | 0.037701 | 0.037701 | 0.037701 | 0.0 | 0.07 Comm | 0.047732 | 0.047732 | 0.047732 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36362 | 0.36362 | 0.36362 | 0.0 | 0.72 Other | | 0.04072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564302 ave 564302 max 564302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564302 Ave neighs/atom = 141.076 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437753406245, Press = 6.01683038733822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8957.7667 -8957.7667 -9128.812 -9128.812 330.89872 330.89872 92700.04 92700.04 598.64456 598.64456 208000 -8955.1816 -8955.1816 -9123.6388 -9123.6388 325.89185 325.89185 92798.492 92798.492 2285.7174 2285.7174 Loop time of 50.3093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.975 hours/ns, 19.877 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.908 | 49.908 | 49.908 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087435 | 0.087435 | 0.087435 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28281 | 0.28281 | 0.28281 | 0.0 | 0.56 Other | | 0.03073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564462 ave 564462 max 564462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564462 Ave neighs/atom = 141.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435504892929, Press = 6.11809791480208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8955.1816 -8955.1816 -9123.6388 -9123.6388 325.89185 325.89185 92798.492 92798.492 2285.7174 2285.7174 209000 -8947.2879 -8947.2879 -9123.2956 -9123.2956 340.49893 340.49893 92818.381 92818.381 858.28812 858.28812 Loop time of 51.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.256 hours/ns, 19.484 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.782 | 50.782 | 50.782 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087808 | 0.087808 | 0.087808 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39177 | 0.39177 | 0.39177 | 0.0 | 0.76 Other | | 0.06089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563944 ave 563944 max 563944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563944 Ave neighs/atom = 140.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438322199746, Press = 6.07510854926358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8947.2879 -8947.2879 -9123.2956 -9123.2956 340.49893 340.49893 92818.381 92818.381 858.28812 858.28812 210000 -8954.427 -8954.427 -9129.0866 -9129.0866 337.89085 337.89085 92908.117 92908.117 31.726085 31.726085 Loop time of 49.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.807 hours/ns, 20.119 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.053 | 49.053 | 49.053 | 0.0 | 98.69 Neigh | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.12 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44313 | 0.44313 | 0.44313 | 0.0 | 0.89 Other | | 0.04058 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563198 ave 563198 max 563198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563198 Ave neighs/atom = 140.799 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440386794497, Press = 6.19714957872904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8954.427 -8954.427 -9129.0866 -9129.0866 337.89085 337.89085 92908.117 92908.117 31.726085 31.726085 211000 -8959.2274 -8959.2274 -9132.6269 -9132.6269 335.45317 335.45317 92859.382 92859.382 -1292.2971 -1292.2971 Loop time of 48.0774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.355 hours/ns, 20.800 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.548 | 47.548 | 47.548 | 0.0 | 98.90 Neigh | 0.039497 | 0.039497 | 0.039497 | 0.0 | 0.08 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32166 | 0.32166 | 0.32166 | 0.0 | 0.67 Other | | 0.04087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563856 ave 563856 max 563856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563856 Ave neighs/atom = 140.964 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.431548980886, Press = 6.10641012116281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8959.2274 -8959.2274 -9132.6269 -9132.6269 335.45317 335.45317 92859.382 92859.382 -1292.2971 -1292.2971 212000 -8961.935 -8961.935 -9133.3579 -9133.3579 331.62933 331.62933 92816.074 92816.074 3330.7616 3330.7616 Loop time of 48.2121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.392 hours/ns, 20.742 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.714 | 47.714 | 47.714 | 0.0 | 98.97 Neigh | 0.039008 | 0.039008 | 0.039008 | 0.0 | 0.08 Comm | 0.072819 | 0.072819 | 0.072819 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34522 | 0.34522 | 0.34522 | 0.0 | 0.72 Other | | 0.0413 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563916 ave 563916 max 563916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563916 Ave neighs/atom = 140.979 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428405629961, Press = 5.96605494463223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8961.935 -8961.935 -9133.3579 -9133.3579 331.62933 331.62933 92816.074 92816.074 3330.7616 3330.7616 213000 -8954.4157 -8954.4157 -9130.8944 -9130.8944 341.4101 341.4101 92885.325 92885.325 1381.3494 1381.3494 Loop time of 46.025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.785 hours/ns, 21.727 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.443 | 45.443 | 45.443 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35263 | 0.35263 | 0.35263 | 0.0 | 0.77 Other | | 0.06103 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563696 ave 563696 max 563696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563696 Ave neighs/atom = 140.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.42141892589, Press = 5.95885666276186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8954.4157 -8954.4157 -9130.8944 -9130.8944 341.4101 341.4101 92885.325 92885.325 1381.3494 1381.3494 214000 -8960.9862 -8960.9862 -9131.9693 -9131.9693 330.77841 330.77841 92944.818 92944.818 -1012.1351 -1012.1351 Loop time of 47.5938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.011 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.032 | 47.032 | 47.032 | 0.0 | 98.82 Neigh | 0.039047 | 0.039047 | 0.039047 | 0.0 | 0.08 Comm | 0.087841 | 0.087841 | 0.087841 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39384 | 0.39384 | 0.39384 | 0.0 | 0.83 Other | | 0.04097 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563748 ave 563748 max 563748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563748 Ave neighs/atom = 140.937 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425659768069, Press = 5.82607394101667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8960.9862 -8960.9862 -9131.9693 -9131.9693 330.77841 330.77841 92944.818 92944.818 -1012.1351 -1012.1351 215000 -8957.4389 -8957.4389 -9130.098 -9130.098 334.02056 334.02056 92993.651 92993.651 -4508.93 -4508.93 Loop time of 47.0201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.061 hours/ns, 21.267 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.421 | 46.421 | 46.421 | 0.0 | 98.73 Neigh | 0.075817 | 0.075817 | 0.075817 | 0.0 | 0.16 Comm | 0.088221 | 0.088221 | 0.088221 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37373 | 0.37373 | 0.37373 | 0.0 | 0.79 Other | | 0.061 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563576 ave 563576 max 563576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563576 Ave neighs/atom = 140.894 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432167521406, Press = 5.71417528525107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8957.4389 -8957.4389 -9130.098 -9130.098 334.02056 334.02056 92993.651 92993.651 -4508.93 -4508.93 216000 -8964.6912 -8964.6912 -9139.5752 -9139.5752 338.32501 338.32501 92885.454 92885.454 -416.31433 -416.31433 Loop time of 46.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.021 hours/ns, 21.333 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.468 | 46.468 | 46.468 | 0.0 | 99.13 Neigh | 0.042389 | 0.042389 | 0.042389 | 0.0 | 0.09 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23642 | 0.23642 | 0.23642 | 0.0 | 0.50 Other | | 0.02087 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562688 ave 562688 max 562688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562688 Ave neighs/atom = 140.672 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439427178986, Press = 5.77073115506422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8964.6912 -8964.6912 -9139.5752 -9139.5752 338.32501 338.32501 92885.454 92885.454 -416.31433 -416.31433 217000 -8957.0542 -8957.0542 -9133.5784 -9133.5784 341.49811 341.49811 92907.396 92907.396 -1105.3944 -1105.3944 Loop time of 45.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.977 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.09 | 45.09 | 45.09 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.49 Other | | 0.04078 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563354 ave 563354 max 563354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563354 Ave neighs/atom = 140.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44232739212, Press = 5.84662838507714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8957.0542 -8957.0542 -9133.5784 -9133.5784 341.49811 341.49811 92907.396 92907.396 -1105.3944 -1105.3944 218000 -8964.0163 -8964.0163 -9133.69 -9133.69 328.24535 328.24535 92930.046 92930.046 -2211.0872 -2211.0872 Loop time of 45.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.767 hours/ns, 21.757 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.525 | 45.525 | 45.525 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1279 | 0.1279 | 0.1279 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28817 | 0.28817 | 0.28817 | 0.0 | 0.63 Other | | 0.02094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563158 ave 563158 max 563158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563158 Ave neighs/atom = 140.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446452087456, Press = 5.61818409782891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8964.0163 -8964.0163 -9133.69 -9133.69 328.24535 328.24535 92930.046 92930.046 -2211.0872 -2211.0872 219000 -8963.0757 -8963.0757 -9138.7142 -9138.7142 339.78457 339.78457 92962.132 92962.132 -1465.3322 -1465.3322 Loop time of 45.9307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.759 hours/ns, 21.772 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.512 | 45.512 | 45.512 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090546 | 0.090546 | 0.090546 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28735 | 0.28735 | 0.28735 | 0.0 | 0.63 Other | | 0.04095 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563004 ave 563004 max 563004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563004 Ave neighs/atom = 140.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.449311859243, Press = 5.71959872721967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8963.0757 -8963.0757 -9138.7142 -9138.7142 339.78457 339.78457 92962.132 92962.132 -1465.3322 -1465.3322 220000 -8963.2359 -8963.2359 -9137.6568 -9137.6568 337.4292 337.4292 92998.81 92998.81 533.26662 533.26662 Loop time of 51.9759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.438 hours/ns, 19.240 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.336 | 51.336 | 51.336 | 0.0 | 98.77 Neigh | 0.067914 | 0.067914 | 0.067914 | 0.0 | 0.13 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34351 | 0.34351 | 0.34351 | 0.0 | 0.66 Other | | 0.0807 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562492 ave 562492 max 562492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562492 Ave neighs/atom = 140.623 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.444439580418, Press = 5.72690378489571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8963.2359 -8963.2359 -9137.6568 -9137.6568 337.4292 337.4292 92998.81 92998.81 533.26662 533.26662 221000 -8962.9065 -8962.9065 -9135.1119 -9135.1119 333.14302 333.14302 93061.424 93061.424 -1352.317 -1352.317 Loop time of 52.1298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.480 hours/ns, 19.183 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.461 | 51.461 | 51.461 | 0.0 | 98.72 Neigh | 0.015205 | 0.015205 | 0.015205 | 0.0 | 0.03 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39474 | 0.39474 | 0.39474 | 0.0 | 0.76 Other | | 0.111 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563152 ave 563152 max 563152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563152 Ave neighs/atom = 140.788 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.445393836884, Press = 5.52224548721343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8962.9065 -8962.9065 -9135.1119 -9135.1119 333.14302 333.14302 93061.424 93061.424 -1352.317 -1352.317 222000 -8966.699 -8966.699 -9140.7616 -9140.7616 336.73586 336.73586 92995.852 92995.852 810.07174 810.07174 Loop time of 51.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.193 hours/ns, 19.571 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.374 | 50.374 | 50.374 | 0.0 | 98.59 Neigh | 0.035282 | 0.035282 | 0.035282 | 0.0 | 0.07 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.53795 | 0.53795 | 0.53795 | 0.0 | 1.05 Other | | 0.04066 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562648 ave 562648 max 562648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562648 Ave neighs/atom = 140.662 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453691877282, Press = 5.67491859994431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8966.699 -8966.699 -9140.7616 -9140.7616 336.73586 336.73586 92995.852 92995.852 810.07174 810.07174 223000 -8963.5979 -8963.5979 -9136.4864 -9136.4864 334.46466 334.46466 93019.188 93019.188 -2944.8575 -2944.8575 Loop time of 49.8984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.405 | 49.405 | 49.405 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1771 | 0.1771 | 0.1771 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29551 | 0.29551 | 0.29551 | 0.0 | 0.59 Other | | 0.02052 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562458 ave 562458 max 562458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562458 Ave neighs/atom = 140.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.449200866828, Press = 5.57377923135838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8963.5979 -8963.5979 -9136.4864 -9136.4864 334.46466 334.46466 93019.188 93019.188 -2944.8575 -2944.8575 224000 -8967.4199 -8967.4199 -9139.0647 -9139.0647 332.05856 332.05856 93019.395 93019.395 -1250.0038 -1250.0038 Loop time of 48.2146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.393 hours/ns, 20.741 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.65 | 47.65 | 47.65 | 0.0 | 98.83 Neigh | 0.072197 | 0.072197 | 0.072197 | 0.0 | 0.15 Comm | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30442 | 0.30442 | 0.30442 | 0.0 | 0.63 Other | | 0.04058 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562580 ave 562580 max 562580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562580 Ave neighs/atom = 140.645 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453092807887, Press = 5.58641240302287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8967.4199 -8967.4199 -9139.0647 -9139.0647 332.05856 332.05856 93019.395 93019.395 -1250.0038 -1250.0038 225000 -8968.9512 -8968.9512 -9140.0679 -9140.0679 331.03682 331.03682 92991.709 92991.709 2004.872 2004.872 Loop time of 47.8032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.279 hours/ns, 20.919 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.157 | 47.157 | 47.157 | 0.0 | 98.65 Neigh | 0.057769 | 0.057769 | 0.057769 | 0.0 | 0.12 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40957 | 0.40957 | 0.40957 | 0.0 | 0.86 Other | | 0.06066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562270 ave 562270 max 562270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562270 Ave neighs/atom = 140.567 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454037624909, Press = 5.47342245522079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8968.9512 -8968.9512 -9140.0679 -9140.0679 331.03682 331.03682 92991.709 92991.709 2004.872 2004.872 226000 -8973.1677 -8973.1677 -9142.1079 -9142.1079 326.82624 326.82624 93070.384 93070.384 -1638.8476 -1638.8476 Loop time of 46.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.421 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.074 | 46.074 | 46.074 | 0.0 | 98.69 Neigh | 0.087722 | 0.087722 | 0.087722 | 0.0 | 0.19 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35367 | 0.35367 | 0.35367 | 0.0 | 0.76 Other | | 0.06071 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562906 ave 562906 max 562906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562906 Ave neighs/atom = 140.726 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.450504082198, Press = 5.5259081968261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8973.1677 -8973.1677 -9142.1079 -9142.1079 326.82624 326.82624 93070.384 93070.384 -1638.8476 -1638.8476 227000 -8969.7613 -8969.7613 -9141.1624 -9141.1624 331.58698 331.58698 93010.743 93010.743 597.87865 597.87865 Loop time of 46.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.876 hours/ns, 21.574 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.933 | 45.933 | 45.933 | 0.0 | 99.10 Neigh | 0.037086 | 0.037086 | 0.037086 | 0.0 | 0.08 Comm | 0.087366 | 0.087366 | 0.087366 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27415 | 0.27415 | 0.27415 | 0.0 | 0.59 Other | | 0.02065 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562976 ave 562976 max 562976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562976 Ave neighs/atom = 140.744 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446140609012, Press = 5.52741649312524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8969.7613 -8969.7613 -9141.1624 -9141.1624 331.58698 331.58698 93010.743 93010.743 597.87865 597.87865 228000 -8967.5007 -8967.5007 -9142.3079 -9142.3079 338.17641 338.17641 93102.992 93102.992 127.07511 127.07511 Loop time of 45.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.824 | 44.824 | 44.824 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086978 | 0.086978 | 0.086978 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33267 | 0.33267 | 0.33267 | 0.0 | 0.73 Other | | 0.04089 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562704 ave 562704 max 562704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562704 Ave neighs/atom = 140.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440840114469, Press = 5.41244722505662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8967.5007 -8967.5007 -9142.3079 -9142.3079 338.17641 338.17641 93102.992 93102.992 127.07511 127.07511 229000 -8974.1493 -8974.1493 -9147.0222 -9147.0222 334.43431 334.43431 93201.7 93201.7 -1455.9411 -1455.9411 Loop time of 45.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.732 hours/ns, 21.818 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.333 | 45.333 | 45.333 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046597 | 0.046597 | 0.046597 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35275 | 0.35275 | 0.35275 | 0.0 | 0.77 Other | | 0.1008 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562426 ave 562426 max 562426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562426 Ave neighs/atom = 140.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.434949908162, Press = 5.36138571305987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8974.1493 -8974.1493 -9147.0222 -9147.0222 334.43431 334.43431 93201.7 93201.7 -1455.9411 -1455.9411 230000 -8970.0834 -8970.0834 -9141.5494 -9141.5494 331.71254 331.71254 93102.632 93102.632 145.99887 145.99887 Loop time of 43.5549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.099 hours/ns, 22.960 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.948 | 42.948 | 42.948 | 0.0 | 98.61 Neigh | 0.035858 | 0.035858 | 0.035858 | 0.0 | 0.08 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42349 | 0.42349 | 0.42349 | 0.0 | 0.97 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562288 ave 562288 max 562288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562288 Ave neighs/atom = 140.572 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435881087674, Press = 5.47124322570513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8970.0834 -8970.0834 -9141.5494 -9141.5494 331.71254 331.71254 93102.632 93102.632 145.99887 145.99887 231000 -8970.195 -8970.195 -9139.9399 -9139.9399 328.38305 328.38305 93195.45 93195.45 952.09302 952.09302 Loop time of 43.0043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.946 hours/ns, 23.253 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.55 | 42.55 | 42.55 | 0.0 | 98.94 Neigh | 0.017095 | 0.017095 | 0.017095 | 0.0 | 0.04 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26181 | 0.26181 | 0.26181 | 0.0 | 0.61 Other | | 0.04049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561222 ave 561222 max 561222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561222 Ave neighs/atom = 140.305 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.445826693669, Press = 5.36475631452419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8970.195 -8970.195 -9139.9399 -9139.9399 328.38305 328.38305 93195.45 93195.45 952.09302 952.09302 232000 -8979.0231 -8979.0231 -9148.8226 -9148.8226 328.48865 328.48865 93289.263 93289.263 563.48173 563.48173 Loop time of 43.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.064 hours/ns, 23.025 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.021 | 43.021 | 43.021 | 0.0 | 99.05 Neigh | 0.039286 | 0.039286 | 0.039286 | 0.0 | 0.09 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2228 | 0.2228 | 0.2228 | 0.0 | 0.51 Other | | 0.04139 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561402 ave 561402 max 561402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561402 Ave neighs/atom = 140.351 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439024896451, Press = 5.4212662003669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8979.0231 -8979.0231 -9148.8226 -9148.8226 328.48865 328.48865 93289.263 93289.263 563.48173 563.48173 233000 -8971.9546 -8971.9546 -9147.3219 -9147.3219 339.26011 339.26011 93301.086 93301.086 -1504.4859 -1504.4859 Loop time of 42.8344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.346 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.288 | 42.288 | 42.288 | 0.0 | 98.72 Neigh | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.09 Comm | 0.12411 | 0.12411 | 0.12411 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32234 | 0.32234 | 0.32234 | 0.0 | 0.75 Other | | 0.06065 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561182 ave 561182 max 561182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561182 Ave neighs/atom = 140.296 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432652442816, Press = 5.30209198831834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8971.9546 -8971.9546 -9147.3219 -9147.3219 339.26011 339.26011 93301.086 93301.086 -1504.4859 -1504.4859 234000 -8980.585 -8980.585 -9148.7727 -9148.7727 325.37057 325.37057 93211.855 93211.855 1531.884 1531.884 Loop time of 43.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.172 hours/ns, 22.821 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.287 | 43.287 | 43.287 | 0.0 | 98.79 Neigh | 0.06261 | 0.06261 | 0.06261 | 0.0 | 0.14 Comm | 0.087275 | 0.087275 | 0.087275 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32178 | 0.32178 | 0.32178 | 0.0 | 0.73 Other | | 0.06052 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561322 ave 561322 max 561322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561322 Ave neighs/atom = 140.331 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422635311139, Press = 5.3239883783748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8980.585 -8980.585 -9148.7727 -9148.7727 325.37057 325.37057 93211.855 93211.855 1531.884 1531.884 235000 -8979.2221 -8979.2221 -9150.3011 -9150.3011 330.96402 330.96402 93413.976 93413.976 315.94246 315.94246 Loop time of 43.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.966 hours/ns, 23.214 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.608 | 42.608 | 42.608 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087151 | 0.087151 | 0.087151 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36256 | 0.36256 | 0.36256 | 0.0 | 0.84 Other | | 0.02039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561572 ave 561572 max 561572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561572 Ave neighs/atom = 140.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418113215731, Press = 5.37599402750093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8979.2221 -8979.2221 -9150.3011 -9150.3011 330.96402 330.96402 93413.976 93413.976 315.94246 315.94246 236000 -8978.2698 -8978.2698 -9148.9164 -9148.9164 330.12743 330.12743 93247.987 93247.987 -1094.5483 -1094.5483 Loop time of 42.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.686 hours/ns, 23.770 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.557 | 41.557 | 41.557 | 0.0 | 98.78 Neigh | 0.071363 | 0.071363 | 0.071363 | 0.0 | 0.17 Comm | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29326 | 0.29326 | 0.29326 | 0.0 | 0.70 Other | | 0.04061 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561280 ave 561280 max 561280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561280 Ave neighs/atom = 140.32 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.41619716671, Press = 5.372490054014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8978.2698 -8978.2698 -9148.9164 -9148.9164 330.12743 330.12743 93247.987 93247.987 -1094.5483 -1094.5483 237000 -8983.7928 -8983.7928 -9156.1048 -9156.1048 333.34937 333.34937 93319.991 93319.991 -1541.1355 -1541.1355 Loop time of 42.2279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.730 hours/ns, 23.681 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.697 | 41.697 | 41.697 | 0.0 | 98.74 Neigh | 0.077977 | 0.077977 | 0.077977 | 0.0 | 0.18 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29284 | 0.29284 | 0.29284 | 0.0 | 0.69 Other | | 0.05313 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561484 ave 561484 max 561484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561484 Ave neighs/atom = 140.371 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.413879576724, Press = 5.19637317514122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8983.7928 -8983.7928 -9156.1048 -9156.1048 333.34937 333.34937 93319.991 93319.991 -1541.1355 -1541.1355 238000 -8982.7905 -8982.7905 -9154.9867 -9154.9867 333.12512 333.12512 93352.61 93352.61 2079.2435 2079.2435 Loop time of 42.2029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.723 hours/ns, 23.695 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.803 | 41.803 | 41.803 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29299 | 0.29299 | 0.29299 | 0.0 | 0.69 Other | | 0.04049 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560908 ave 560908 max 560908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560908 Ave neighs/atom = 140.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.413468936764, Press = 5.32840261727215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8982.7905 -8982.7905 -9154.9867 -9154.9867 333.12512 333.12512 93352.61 93352.61 2079.2435 2079.2435 239000 -8981.3206 -8981.3206 -9152.3419 -9152.3419 330.85221 330.85221 93348.5 93348.5 747.6136 747.6136 Loop time of 41.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.546 hours/ns, 24.058 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.048 | 41.048 | 41.048 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093486 | 0.093486 | 0.093486 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3834 | 0.3834 | 0.3834 | 0.0 | 0.92 Other | | 0.04069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560834 ave 560834 max 560834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560834 Ave neighs/atom = 140.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409420556912, Press = 5.42805991988344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8981.3206 -8981.3206 -9152.3419 -9152.3419 330.85221 330.85221 93348.5 93348.5 747.6136 747.6136 240000 -8982.6618 -8982.6618 -9156.015 -9156.015 335.3635 335.3635 93314.433 93314.433 557.90918 557.90918 Loop time of 52.5562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.599 hours/ns, 19.027 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.944 | 51.944 | 51.944 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066726 | 0.066726 | 0.066726 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47464 | 0.47464 | 0.47464 | 0.0 | 0.90 Other | | 0.07074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560774 ave 560774 max 560774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560774 Ave neighs/atom = 140.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410295926854, Press = 5.20424067101298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8982.6618 -8982.6618 -9156.015 -9156.015 335.3635 335.3635 93314.433 93314.433 557.90918 557.90918 241000 -8987.8842 -8987.8842 -9155.0475 -9155.0475 323.38865 323.38865 93302.47 93302.47 1627.8461 1627.8461 Loop time of 55.0327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.287 hours/ns, 18.171 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.489 | 54.489 | 54.489 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37445 | 0.37445 | 0.37445 | 0.0 | 0.68 Other | | 0.06109 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561108 ave 561108 max 561108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561108 Ave neighs/atom = 140.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400960102534, Press = 5.27292894171706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8987.8842 -8987.8842 -9155.0475 -9155.0475 323.38865 323.38865 93302.47 93302.47 1627.8461 1627.8461 242000 -8981.6366 -8981.6366 -9154.5093 -9154.5093 334.43387 334.43387 93288.494 93288.494 3473.1245 3473.1245 Loop time of 53.525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.774 | 52.774 | 52.774 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55387 | 0.55387 | 0.55387 | 0.0 | 1.03 Other | | 0.09063 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561172 ave 561172 max 561172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561172 Ave neighs/atom = 140.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398599861942, Press = 5.27435853588511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8981.6366 -8981.6366 -9154.5093 -9154.5093 334.43387 334.43387 93288.494 93288.494 3473.1245 3473.1245 243000 -8992.153 -8992.153 -9159.6489 -9159.6489 324.0322 324.0322 93326.777 93326.777 2308.6423 2308.6423 Loop time of 54.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.195 hours/ns, 18.281 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34399 | 0.34399 | 0.34399 | 0.0 | 0.63 Other | | 0.06095 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561106 ave 561106 max 561106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561106 Ave neighs/atom = 140.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.390162630597, Press = 5.10943707004772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8992.153 -8992.153 -9159.6489 -9159.6489 324.0322 324.0322 93326.777 93326.777 2308.6423 2308.6423 244000 -8979.7475 -8979.7475 -9153.2113 -9153.2113 335.57737 335.57737 93422.187 93422.187 -2395.3599 -2395.3599 Loop time of 53.6863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.913 hours/ns, 18.627 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.015 | 53.015 | 53.015 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48319 | 0.48319 | 0.48319 | 0.0 | 0.90 Other | | 0.0206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560860 ave 560860 max 560860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560860 Ave neighs/atom = 140.215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381039155614, Press = 5.08194170885486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8979.7475 -8979.7475 -9153.2113 -9153.2113 335.57737 335.57737 93422.187 93422.187 -2395.3599 -2395.3599 245000 -8987.2487 -8987.2487 -9156.9755 -9156.9755 328.34806 328.34806 93338.632 93338.632 1036.9853 1036.9853 Loop time of 54.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.539 | 53.539 | 53.539 | 0.0 | 98.62 Neigh | 0.045436 | 0.045436 | 0.045436 | 0.0 | 0.08 Comm | 0.19648 | 0.19648 | 0.19648 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42487 | 0.42487 | 0.42487 | 0.0 | 0.78 Other | | 0.08084 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560008 ave 560008 max 560008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560008 Ave neighs/atom = 140.002 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.377595687168, Press = 5.08908888126646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8987.2487 -8987.2487 -9156.9755 -9156.9755 328.34806 328.34806 93338.632 93338.632 1036.9853 1036.9853 246000 -8978.3316 -8978.3316 -9154.2832 -9154.2832 340.39027 340.39027 93434.565 93434.565 -1056.4534 -1056.4534 Loop time of 52.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.515 hours/ns, 19.137 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.622 | 51.622 | 51.622 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46607 | 0.46607 | 0.46607 | 0.0 | 0.89 Other | | 0.02055 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560728 ave 560728 max 560728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560728 Ave neighs/atom = 140.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375471250484, Press = 5.13254188754724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8978.3316 -8978.3316 -9154.2832 -9154.2832 340.39027 340.39027 93434.565 93434.565 -1056.4534 -1056.4534 247000 -8986.7931 -8986.7931 -9155.6189 -9155.6189 326.60495 326.60495 93427.113 93427.113 -1273.9228 -1273.9228 Loop time of 55.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.480 hours/ns, 17.945 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.156 | 55.156 | 55.156 | 0.0 | 98.98 Neigh | 0.058811 | 0.058811 | 0.058811 | 0.0 | 0.11 Comm | 0.087115 | 0.087115 | 0.087115 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36377 | 0.36377 | 0.36377 | 0.0 | 0.65 Other | | 0.06066 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560518 ave 560518 max 560518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560518 Ave neighs/atom = 140.13 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.377697269125, Press = 4.99744953453142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8986.7931 -8986.7931 -9155.6189 -9155.6189 326.60495 326.60495 93427.113 93427.113 -1273.9228 -1273.9228 248000 -8979.4378 -8979.4378 -9151.2219 -9151.2219 332.32797 332.32797 93347.032 93347.032 1030.2887 1030.2887 Loop time of 54.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.040 hours/ns, 18.469 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.59 | 53.59 | 53.59 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087255 | 0.087255 | 0.087255 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40704 | 0.40704 | 0.40704 | 0.0 | 0.75 Other | | 0.06109 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559840 ave 559840 max 559840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559840 Ave neighs/atom = 139.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376349590732, Press = 4.99974257769982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8979.4378 -8979.4378 -9151.2219 -9151.2219 332.32797 332.32797 93347.032 93347.032 1030.2887 1030.2887 249000 -8983.0942 -8983.0942 -9156.7448 -9156.7448 335.93883 335.93883 93438.887 93438.887 -2438.6689 -2438.6689 Loop time of 54.8308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.231 hours/ns, 18.238 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.261 | 54.261 | 54.261 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066115 | 0.066115 | 0.066115 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44333 | 0.44333 | 0.44333 | 0.0 | 0.81 Other | | 0.06057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560638 ave 560638 max 560638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560638 Ave neighs/atom = 140.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383459555432, Press = 4.99048236158641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8983.0942 -8983.0942 -9156.7448 -9156.7448 335.93883 335.93883 93438.887 93438.887 -2438.6689 -2438.6689 250000 -8983.6537 -8983.6537 -9155.3956 -9155.3956 332.24633 332.24633 93477.964 93477.964 -4201.1708 -4201.1708 Loop time of 52.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.710 hours/ns, 18.883 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.372 | 52.372 | 52.372 | 0.0 | 98.89 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 0.07 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36223 | 0.36223 | 0.36223 | 0.0 | 0.68 Other | | 0.04051 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559942 ave 559942 max 559942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559942 Ave neighs/atom = 139.986 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387704099081, Press = 4.95627250095388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8983.6537 -8983.6537 -9155.3956 -9155.3956 332.24633 332.24633 93477.964 93477.964 -4201.1708 -4201.1708 251000 -8973.5296 -8973.5296 -9148.0074 -9148.0074 337.53915 337.53915 93388.818 93388.818 923.17289 923.17289 Loop time of 54.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.173 hours/ns, 18.308 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.072 | 54.072 | 54.072 | 0.0 | 98.99 Neigh | 0.038828 | 0.038828 | 0.038828 | 0.0 | 0.07 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32261 | 0.32261 | 0.32261 | 0.0 | 0.59 Other | | 0.04043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559862 ave 559862 max 559862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559862 Ave neighs/atom = 139.965 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.394968024756, Press = 4.97616898571549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8973.5296 -8973.5296 -9148.0074 -9148.0074 337.53915 337.53915 93388.818 93388.818 923.17289 923.17289 252000 -8984.6818 -8984.6818 -9156.3392 -9156.3392 332.08301 332.08301 93343.592 93343.592 -472.16561 -472.16561 Loop time of 53.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.783 hours/ns, 18.790 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.728 | 52.728 | 52.728 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086762 | 0.086762 | 0.086762 | 0.0 | 0.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.34332 | 0.34332 | 0.34332 | 0.0 | 0.65 Other | | 0.06077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560578 ave 560578 max 560578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560578 Ave neighs/atom = 140.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400876749216, Press = 4.86343946378836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8984.6818 -8984.6818 -9156.3392 -9156.3392 332.08301 332.08301 93343.592 93343.592 -472.16561 -472.16561 253000 -8987.8443 -8987.8443 -9160.8202 -9160.8202 334.63358 334.63358 93384.122 93384.122 1097.1167 1097.1167 Loop time of 52.3424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.540 hours/ns, 19.105 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.825 | 51.825 | 51.825 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066664 | 0.066664 | 0.066664 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42979 | 0.42979 | 0.42979 | 0.0 | 0.82 Other | | 0.02049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560514 ave 560514 max 560514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560514 Ave neighs/atom = 140.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.39426876596, Press = 4.9925623901661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8987.8443 -8987.8443 -9160.8202 -9160.8202 334.63358 334.63358 93384.122 93384.122 1097.1167 1097.1167 254000 -8982.9745 -8982.9745 -9153.5977 -9153.5977 330.08218 330.08218 93358.884 93358.884 -1353.821 -1353.821 Loop time of 52.7429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.651 hours/ns, 18.960 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.233 | 52.233 | 52.233 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086057 | 0.086057 | 0.086057 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3834 | 0.3834 | 0.3834 | 0.0 | 0.73 Other | | 0.04051 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560306 ave 560306 max 560306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560306 Ave neighs/atom = 140.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.393450054991, Press = 4.93168442745188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8982.9745 -8982.9745 -9153.5977 -9153.5977 330.08218 330.08218 93358.884 93358.884 -1353.821 -1353.821 255000 -8990.8069 -8990.8069 -9159.988 -9159.988 327.29218 327.29218 93387.517 93387.517 2023.5446 2023.5446 Loop time of 53.4642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.851 hours/ns, 18.704 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.963 | 52.963 | 52.963 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086376 | 0.086376 | 0.086376 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38379 | 0.38379 | 0.38379 | 0.0 | 0.72 Other | | 0.03064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560672 ave 560672 max 560672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560672 Ave neighs/atom = 140.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385170300778, Press = 5.0957791096825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8990.8069 -8990.8069 -9159.988 -9159.988 327.29218 327.29218 93387.517 93387.517 2023.5446 2023.5446 256000 -8981.7894 -8981.7894 -9154.9984 -9154.9984 335.08468 335.08468 93409.033 93409.033 1467.7879 1467.7879 Loop time of 51.752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.376 hours/ns, 19.323 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.143 | 51.143 | 51.143 | 0.0 | 98.82 Neigh | 0.037645 | 0.037645 | 0.037645 | 0.0 | 0.07 Comm | 0.066818 | 0.066818 | 0.066818 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40359 | 0.40359 | 0.40359 | 0.0 | 0.78 Other | | 0.1007 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559862 ave 559862 max 559862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559862 Ave neighs/atom = 139.965 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.379487358804, Press = 4.89927027741115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8981.7894 -8981.7894 -9154.9984 -9154.9984 335.08468 335.08468 93409.033 93409.033 1467.7879 1467.7879 257000 -8986.8501 -8986.8501 -9158.7982 -9158.7982 332.64537 332.64537 93395.155 93395.155 -211.10352 -211.10352 Loop time of 51.3058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.252 hours/ns, 19.491 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.724 | 50.724 | 50.724 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16729 | 0.16729 | 0.16729 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35352 | 0.35352 | 0.35352 | 0.0 | 0.69 Other | | 0.06055 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560304 ave 560304 max 560304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560304 Ave neighs/atom = 140.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370470483025, Press = 4.88223788575436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8986.8501 -8986.8501 -9158.7982 -9158.7982 332.64537 332.64537 93395.155 93395.155 -211.10352 -211.10352 258000 -8982.6667 -8982.6667 -9154.4219 -9154.4219 332.27196 332.27196 93355.167 93355.167 1364.6446 1364.6446 Loop time of 51.7506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.375 hours/ns, 19.323 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.132 | 51.132 | 51.132 | 0.0 | 98.80 Neigh | 0.057086 | 0.057086 | 0.057086 | 0.0 | 0.11 Comm | 0.086748 | 0.086748 | 0.086748 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.45399 | 0.45399 | 0.45399 | 0.0 | 0.88 Other | | 0.02074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560196 ave 560196 max 560196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560196 Ave neighs/atom = 140.049 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364018118949, Press = 4.83536955166582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8982.6667 -8982.6667 -9154.4219 -9154.4219 332.27196 332.27196 93355.167 93355.167 1364.6446 1364.6446 259000 -8989.8164 -8989.8164 -9158.7843 -9158.7843 326.87973 326.87973 93368.04 93368.04 665.94982 665.94982 Loop time of 53.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.742 hours/ns, 18.843 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.594 | 52.594 | 52.594 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087677 | 0.087677 | 0.087677 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32815 | 0.32815 | 0.32815 | 0.0 | 0.62 Other | | 0.06132 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560600 ave 560600 max 560600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560600 Ave neighs/atom = 140.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361916195411, Press = 4.83938703779174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8989.8164 -8989.8164 -9158.7843 -9158.7843 326.87973 326.87973 93368.04 93368.04 665.94982 665.94982 260000 -8982.5338 -8982.5338 -9155.2381 -9155.2381 334.10817 334.10817 93426.97 93426.97 -525.0774 -525.0774 Loop time of 50.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.078 hours/ns, 19.731 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.057 | 50.057 | 50.057 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.49559 | 0.49559 | 0.49559 | 0.0 | 0.98 Other | | 0.02104 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560708 ave 560708 max 560708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560708 Ave neighs/atom = 140.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370766171274, Press = 4.64651522253241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8982.5338 -8982.5338 -9155.2381 -9155.2381 334.10817 334.10817 93426.97 93426.97 -525.0774 -525.0774 261000 -8987.0887 -8987.0887 -9159.907 -9159.907 334.3288 334.3288 93465.873 93465.873 -932.12849 -932.12849 Loop time of 50.0724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.909 hours/ns, 19.971 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.441 | 49.441 | 49.441 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.40353 | 0.40353 | 0.40353 | 0.0 | 0.81 Other | | 0.06059 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560148 ave 560148 max 560148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560148 Ave neighs/atom = 140.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370559695231, Press = 4.74911874024465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8987.0887 -8987.0887 -9159.907 -9159.907 334.3288 334.3288 93465.873 93465.873 -932.12849 -932.12849 262000 -8983.5293 -8983.5293 -9157.7683 -9157.7683 337.0771 337.0771 93445.231 93445.231 1687.5311 1687.5311 Loop time of 49.4395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.733 hours/ns, 20.227 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.929 | 48.929 | 48.929 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30314 | 0.30314 | 0.30314 | 0.0 | 0.61 Other | | 0.04058 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560040 ave 560040 max 560040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560040 Ave neighs/atom = 140.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370996879624, Press = 4.64382728533112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8983.5293 -8983.5293 -9157.7683 -9157.7683 337.0771 337.0771 93445.231 93445.231 1687.5311 1687.5311 263000 -8991.0102 -8991.0102 -9161.6837 -9161.6837 330.17945 330.17945 93416.485 93416.485 1531.8821 1531.8821 Loop time of 48.386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.441 hours/ns, 20.667 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.884 | 47.884 | 47.884 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086598 | 0.086598 | 0.086598 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39427 | 0.39427 | 0.39427 | 0.0 | 0.81 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560140 ave 560140 max 560140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560140 Ave neighs/atom = 140.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36762094157, Press = 4.86608960450376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8991.0102 -8991.0102 -9161.6837 -9161.6837 330.17945 330.17945 93416.485 93416.485 1531.8821 1531.8821 264000 -8986.6281 -8986.6281 -9159.5288 -9159.5288 334.48806 334.48806 93457.07 93457.07 109.20696 109.20696 Loop time of 49.0651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.629 hours/ns, 20.381 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.502 | 48.502 | 48.502 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086477 | 0.086477 | 0.086477 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45645 | 0.45645 | 0.45645 | 0.0 | 0.93 Other | | 0.02041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560274 ave 560274 max 560274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560274 Ave neighs/atom = 140.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.360587048617, Press = 4.74250572945447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8986.6281 -8986.6281 -9159.5288 -9159.5288 334.48806 334.48806 93457.07 93457.07 109.20696 109.20696 265000 -8986.2821 -8986.2821 -9157.8386 -9157.8386 331.88768 331.88768 93382.159 93382.159 2622.2721 2622.2721 Loop time of 48.4649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.462 hours/ns, 20.633 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.995 | 47.995 | 47.995 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086715 | 0.086715 | 0.086715 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30276 | 0.30276 | 0.30276 | 0.0 | 0.62 Other | | 0.08044 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559976 ave 559976 max 559976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559976 Ave neighs/atom = 139.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359858620631, Press = 4.66532997030704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8986.2821 -8986.2821 -9157.8386 -9157.8386 331.88768 331.88768 93382.159 93382.159 2622.2721 2622.2721 266000 -8986.3386 -8986.3386 -9157.6987 -9157.6987 331.50782 331.50782 93373.617 93373.617 688.98027 688.98027 Loop time of 47.2275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.119 hours/ns, 21.174 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.771 | 46.771 | 46.771 | 0.0 | 99.03 Neigh | 0.036344 | 0.036344 | 0.036344 | 0.0 | 0.08 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28316 | 0.28316 | 0.28316 | 0.0 | 0.60 Other | | 0.02064 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559634 ave 559634 max 559634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559634 Ave neighs/atom = 139.909 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.351810042165, Press = 4.60079907868416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8986.3386 -8986.3386 -9157.6987 -9157.6987 331.50782 331.50782 93373.617 93373.617 688.98027 688.98027 267000 -8989.254 -8989.254 -9160.2067 -9160.2067 330.71944 330.71944 93412.118 93412.118 170.45181 170.45181 Loop time of 50.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.942 hours/ns, 19.924 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.66 | 49.66 | 49.66 | 0.0 | 98.94 Neigh | 0.057792 | 0.057792 | 0.057792 | 0.0 | 0.12 Comm | 0.067359 | 0.067359 | 0.067359 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36431 | 0.36431 | 0.36431 | 0.0 | 0.73 Other | | 0.04081 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559550 ave 559550 max 559550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559550 Ave neighs/atom = 139.887 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353630129504, Press = 4.71159422677525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8989.254 -8989.254 -9160.2067 -9160.2067 330.71944 330.71944 93412.118 93412.118 170.45181 170.45181 268000 -8988.323 -8988.323 -9160.746 -9160.746 333.56395 333.56395 93402.302 93402.302 -1102.6023 -1102.6023 Loop time of 50.4439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.012 | 50.012 | 50.012 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28366 | 0.28366 | 0.28366 | 0.0 | 0.56 Other | | 0.0208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560270 ave 560270 max 560270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560270 Ave neighs/atom = 140.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.357233955441, Press = 4.65504061022985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8988.323 -8988.323 -9160.746 -9160.746 333.56395 333.56395 93402.302 93402.302 -1102.6023 -1102.6023 269000 -8989.423 -8989.423 -9160.9554 -9160.9554 331.84107 331.84107 93398.479 93398.479 -1128.2322 -1128.2322 Loop time of 48.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.515 hours/ns, 20.553 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.101 | 48.101 | 48.101 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16882 | 0.16882 | 0.16882 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34344 | 0.34344 | 0.34344 | 0.0 | 0.71 Other | | 0.04065 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560378 ave 560378 max 560378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560378 Ave neighs/atom = 140.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363631644195, Press = 4.78095422107643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8989.423 -8989.423 -9160.9554 -9160.9554 331.84107 331.84107 93398.479 93398.479 -1128.2322 -1128.2322 270000 -8986.1399 -8986.1399 -9158.2241 -9158.2241 332.90859 332.90859 93409.928 93409.928 632.10868 632.10868 Loop time of 49.2684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.686 hours/ns, 20.297 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.666 | 48.666 | 48.666 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14701 | 0.14701 | 0.14701 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33447 | 0.33447 | 0.33447 | 0.0 | 0.68 Other | | 0.121 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560190 ave 560190 max 560190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560190 Ave neighs/atom = 140.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363263257877, Press = 4.67340966102297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8986.1399 -8986.1399 -9158.2241 -9158.2241 332.90859 332.90859 93409.928 93409.928 632.10868 632.10868 271000 -8998.9865 -8998.9865 -9168.3677 -9168.3677 327.67953 327.67953 93463.875 93463.875 -451.58186 -451.58186 Loop time of 50.6877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.080 hours/ns, 19.729 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.217 | 50.217 | 50.217 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3239 | 0.3239 | 0.3239 | 0.0 | 0.64 Other | | 0.04064 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560234 ave 560234 max 560234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560234 Ave neighs/atom = 140.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356720267568, Press = 4.68670539940035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8998.9865 -8998.9865 -9168.3677 -9168.3677 327.67953 327.67953 93463.875 93463.875 -451.58186 -451.58186 272000 -8984.7215 -8984.7215 -9156.8224 -9156.8224 332.94091 332.94091 93369.574 93369.574 2171.3036 2171.3036 Loop time of 49.0727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.631 hours/ns, 20.378 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.526 | 48.526 | 48.526 | 0.0 | 98.89 Neigh | 0.036233 | 0.036233 | 0.036233 | 0.0 | 0.07 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3192 | 0.3192 | 0.3192 | 0.0 | 0.65 Other | | 0.08094 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560272 ave 560272 max 560272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560272 Ave neighs/atom = 140.068 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353618637705, Press = 4.58469917929883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8984.7215 -8984.7215 -9156.8224 -9156.8224 332.94091 332.94091 93369.574 93369.574 2171.3036 2171.3036 273000 -8992.8822 -8992.8822 -9165.8465 -9165.8465 334.61118 334.61118 93548.976 93548.976 -4522.9203 -4522.9203 Loop time of 50.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.891 hours/ns, 19.997 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.378 | 49.378 | 49.378 | 0.0 | 98.74 Neigh | 0.067425 | 0.067425 | 0.067425 | 0.0 | 0.13 Comm | 0.16743 | 0.16743 | 0.16743 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32406 | 0.32406 | 0.32406 | 0.0 | 0.65 Other | | 0.07064 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560326 ave 560326 max 560326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560326 Ave neighs/atom = 140.082 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358385969769, Press = 4.5627584004639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8992.8822 -8992.8822 -9165.8465 -9165.8465 334.61118 334.61118 93548.976 93548.976 -4522.9203 -4522.9203 274000 -8996.2045 -8996.2045 -9166.2998 -9166.2998 329.06088 329.06088 93421.514 93421.514 318.66686 318.66686 Loop time of 49.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.852 hours/ns, 20.053 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.259 | 49.259 | 49.259 | 0.0 | 98.78 Neigh | 0.028539 | 0.028539 | 0.028539 | 0.0 | 0.06 Comm | 0.13648 | 0.13648 | 0.13648 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36617 | 0.36617 | 0.36617 | 0.0 | 0.73 Other | | 0.07908 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560246 ave 560246 max 560246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560246 Ave neighs/atom = 140.061 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356351410132, Press = 4.63228055678962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8996.2045 -8996.2045 -9166.2998 -9166.2998 329.06088 329.06088 93421.514 93421.514 318.66686 318.66686 275000 -8991.6835 -8991.6835 -9164.9806 -9164.9806 335.255 335.255 93415.295 93415.295 2139.9081 2139.9081 Loop time of 48.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.510 hours/ns, 20.561 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.145 | 48.145 | 48.145 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086537 | 0.086537 | 0.086537 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36395 | 0.36395 | 0.36395 | 0.0 | 0.75 Other | | 0.04079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560312 ave 560312 max 560312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560312 Ave neighs/atom = 140.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.354952190157, Press = 4.67129782445611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8991.6835 -8991.6835 -9164.9806 -9164.9806 335.255 335.255 93415.295 93415.295 2139.9081 2139.9081 276000 -8990.2365 -8990.2365 -9161.9399 -9161.9399 332.17176 332.17176 93443.847 93443.847 -494.27432 -494.27432 Loop time of 49.9026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.862 hours/ns, 20.039 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.375 | 49.375 | 49.375 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35961 | 0.35961 | 0.35961 | 0.0 | 0.72 Other | | 0.04048 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560302 ave 560302 max 560302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560302 Ave neighs/atom = 140.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348245257952, Press = 4.68122067670953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8990.2365 -8990.2365 -9161.9399 -9161.9399 332.17176 332.17176 93443.847 93443.847 -494.27432 -494.27432 277000 -8991.8496 -8991.8496 -9162.5999 -9162.5999 330.32819 330.32819 93387.702 93387.702 -202.44416 -202.44416 Loop time of 48.2366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.399 hours/ns, 20.731 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.673 | 47.673 | 47.673 | 0.0 | 98.83 Neigh | 0.071966 | 0.071966 | 0.071966 | 0.0 | 0.15 Comm | 0.086991 | 0.086991 | 0.086991 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3642 | 0.3642 | 0.3642 | 0.0 | 0.76 Other | | 0.04042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559930 ave 559930 max 559930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559930 Ave neighs/atom = 139.982 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.342759549516, Press = 4.67729031853776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8991.8496 -8991.8496 -9162.5999 -9162.5999 330.32819 330.32819 93387.702 93387.702 -202.44416 -202.44416 278000 -8990.3958 -8990.3958 -9162.7825 -9162.7825 333.49364 333.49364 93463.592 93463.592 -998.97616 -998.97616 Loop time of 50.2078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.947 hours/ns, 19.917 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.527 | 49.527 | 49.527 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49276 | 0.49276 | 0.49276 | 0.0 | 0.98 Other | | 0.04061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560250 ave 560250 max 560250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560250 Ave neighs/atom = 140.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.333315214751, Press = 4.53952560342663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8990.3958 -8990.3958 -9162.7825 -9162.7825 333.49364 333.49364 93463.592 93463.592 -998.97616 -998.97616 279000 -8996.0831 -8996.0831 -9164.9372 -9164.9372 326.65974 326.65974 93393.977 93393.977 -1059.9 -1059.9 Loop time of 49.4713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.214 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.759 | 48.759 | 48.759 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.26 Output | 0.020109 | 0.020109 | 0.020109 | 0.0 | 0.04 Modify | 0.52508 | 0.52508 | 0.52508 | 0.0 | 1.06 Other | | 0.04085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560132 ave 560132 max 560132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560132 Ave neighs/atom = 140.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330985418207, Press = 4.53421780474506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8996.0831 -8996.0831 -9164.9372 -9164.9372 326.65974 326.65974 93393.977 93393.977 -1059.9 -1059.9 280000 -8993.9212 -8993.9212 -9165.235 -9165.235 331.41824 331.41824 93467.207 93467.207 -1089.536 -1089.536 Loop time of 48.9476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.597 hours/ns, 20.430 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.305 | 48.305 | 48.305 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47446 | 0.47446 | 0.47446 | 0.0 | 0.97 Other | | 0.06087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560350 ave 560350 max 560350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560350 Ave neighs/atom = 140.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.329007461596, Press = 4.4842646842164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8993.9212 -8993.9212 -9165.235 -9165.235 331.41824 331.41824 93467.207 93467.207 -1089.536 -1089.536 281000 -8993.2515 -8993.2515 -9166.5862 -9166.5862 335.32779 335.32779 93400.04 93400.04 -21.093479 -21.093479 Loop time of 48.6584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.516 hours/ns, 20.551 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.271 | 48.271 | 48.271 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046648 | 0.046648 | 0.046648 | 0.0 | 0.10 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.2984 | 0.2984 | 0.2984 | 0.0 | 0.61 Other | | 0.04223 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559812 ave 559812 max 559812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559812 Ave neighs/atom = 139.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332987652295, Press = 4.45791636419291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8993.2515 -8993.2515 -9166.5862 -9166.5862 335.32779 335.32779 93400.04 93400.04 -21.093479 -21.093479 282000 -8993.5543 -8993.5543 -9163.1597 -9163.1597 328.11326 328.11326 93530.096 93530.096 -1630.0119 -1630.0119 Loop time of 48.8182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.561 hours/ns, 20.484 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.325 | 48.325 | 48.325 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32468 | 0.32468 | 0.32468 | 0.0 | 0.67 Other | | 0.02097 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560504 ave 560504 max 560504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560504 Ave neighs/atom = 140.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.336441631384, Press = 4.50695335382776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8993.5543 -8993.5543 -9163.1597 -9163.1597 328.11326 328.11326 93530.096 93530.096 -1630.0119 -1630.0119 283000 -8989.8121 -8989.8121 -9162.6244 -9162.6244 334.31705 334.31705 93519.426 93519.426 -2666.8621 -2666.8621 Loop time of 49.2067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.669 hours/ns, 20.322 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.697 | 48.697 | 48.697 | 0.0 | 98.96 Neigh | 0.038746 | 0.038746 | 0.038746 | 0.0 | 0.08 Comm | 0.086716 | 0.086716 | 0.086716 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36285 | 0.36285 | 0.36285 | 0.0 | 0.74 Other | | 0.02161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560146 ave 560146 max 560146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560146 Ave neighs/atom = 140.036 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337493717466, Press = 4.4668335402591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8989.8121 -8989.8121 -9162.6244 -9162.6244 334.31705 334.31705 93519.426 93519.426 -2666.8621 -2666.8621 284000 -8991.2665 -8991.2665 -9166.8691 -9166.8691 339.71509 339.71509 93350.707 93350.707 953.98792 953.98792 Loop time of 48.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.364 hours/ns, 20.785 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.515 | 47.515 | 47.515 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39939 | 0.39939 | 0.39939 | 0.0 | 0.83 Other | | 0.05047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337961276364, Press = 4.46040961535846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8991.2665 -8991.2665 -9166.8691 -9166.8691 339.71509 339.71509 93350.707 93350.707 953.98792 953.98792 285000 -8992.9665 -8992.9665 -9162.8608 -9162.8608 328.67196 328.67196 93386.223 93386.223 2798.2616 2798.2616 Loop time of 49.4187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.235 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.883 | 48.883 | 48.883 | 0.0 | 98.92 Neigh | 0.038865 | 0.038865 | 0.038865 | 0.0 | 0.08 Comm | 0.086658 | 0.086658 | 0.086658 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39004 | 0.39004 | 0.39004 | 0.0 | 0.79 Other | | 0.02059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559542 ave 559542 max 559542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559542 Ave neighs/atom = 139.886 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.341162092282, Press = 4.43580271409582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8992.9665 -8992.9665 -9162.8608 -9162.8608 328.67196 328.67196 93386.223 93386.223 2798.2616 2798.2616 286000 -8988.1409 -8988.1409 -9160.4834 -9160.4834 333.40819 333.40819 93416.311 93416.311 -338.36169 -338.36169 Loop time of 48.8324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.565 hours/ns, 20.478 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.154 | 48.154 | 48.154 | 0.0 | 98.61 Neigh | 0.036977 | 0.036977 | 0.036977 | 0.0 | 0.08 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47404 | 0.47404 | 0.47404 | 0.0 | 0.97 Other | | 0.04078 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560646 ave 560646 max 560646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560646 Ave neighs/atom = 140.161 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.334961620634, Press = 4.39636349407559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8988.1409 -8988.1409 -9160.4834 -9160.4834 333.40819 333.40819 93416.311 93416.311 -338.36169 -338.36169 287000 -8993.0139 -8993.0139 -9163.3848 -9163.3848 329.59398 329.59398 93436.685 93436.685 -1545.5366 -1545.5366 Loop time of 49.2975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.694 hours/ns, 20.285 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.603 | 48.603 | 48.603 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51326 | 0.51326 | 0.51326 | 0.0 | 1.04 Other | | 0.05522 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560044 ave 560044 max 560044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560044 Ave neighs/atom = 140.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337861514999, Press = 4.42231637946819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8993.0139 -8993.0139 -9163.3848 -9163.3848 329.59398 329.59398 93436.685 93436.685 -1545.5366 -1545.5366 288000 -8987.1335 -8987.1335 -9161.259 -9161.259 336.85749 336.85749 93493.911 93493.911 1302.8783 1302.8783 Loop time of 48.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.446 hours/ns, 20.659 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.836 | 47.836 | 47.836 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38606 | 0.38606 | 0.38606 | 0.0 | 0.80 Other | | 0.05694 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560086 ave 560086 max 560086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560086 Ave neighs/atom = 140.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.339481124615, Press = 4.43675634525894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8987.1335 -8987.1335 -9161.259 -9161.259 336.85749 336.85749 93493.911 93493.911 1302.8783 1302.8783 289000 -8993.772 -8993.772 -9164.5512 -9164.5512 330.38398 330.38398 93409.718 93409.718 1051.4166 1051.4166 Loop time of 50.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.992 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.498 | 49.498 | 49.498 | 0.0 | 98.96 Neigh | 0.05634 | 0.05634 | 0.05634 | 0.0 | 0.11 Comm | 0.086341 | 0.086341 | 0.086341 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3394 | 0.3394 | 0.3394 | 0.0 | 0.68 Other | | 0.04048 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560110 ave 560110 max 560110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560110 Ave neighs/atom = 140.028 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344781798354, Press = 4.3243214437955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8993.772 -8993.772 -9164.5512 -9164.5512 330.38398 330.38398 93409.718 93409.718 1051.4166 1051.4166 290000 -8986.4891 -8986.4891 -9159.1897 -9159.1897 334.10097 334.10097 93452.935 93452.935 -4484.5476 -4484.5476 Loop time of 48.4236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.451 hours/ns, 20.651 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.927 | 47.927 | 47.927 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066536 | 0.066536 | 0.066536 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34948 | 0.34948 | 0.34948 | 0.0 | 0.72 Other | | 0.08048 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560744 ave 560744 max 560744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560744 Ave neighs/atom = 140.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347097655346, Press = 4.33912886788169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8986.4891 -8986.4891 -9159.1897 -9159.1897 334.10097 334.10097 93452.935 93452.935 -4484.5476 -4484.5476 291000 -8995.5276 -8995.5276 -9166.605 -9166.605 330.96078 330.96078 93443.683 93443.683 -2496.3029 -2496.3029 Loop time of 47.498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.194 hours/ns, 21.054 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.92 | 46.92 | 46.92 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.43442 | 0.43442 | 0.43442 | 0.0 | 0.91 Other | | 0.02665 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559880 ave 559880 max 559880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559880 Ave neighs/atom = 139.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349166131469, Press = 4.24925120608037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8995.5276 -8995.5276 -9166.605 -9166.605 330.96078 330.96078 93443.683 93443.683 -2496.3029 -2496.3029 292000 -8991.2048 -8991.2048 -9163.8738 -9163.8738 334.03989 334.03989 93469.334 93469.334 -1183.3757 -1183.3757 Loop time of 48.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.337 hours/ns, 20.827 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.522 | 47.522 | 47.522 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087458 | 0.087458 | 0.087458 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36432 | 0.36432 | 0.36432 | 0.0 | 0.76 Other | | 0.0411 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560134 ave 560134 max 560134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560134 Ave neighs/atom = 140.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.346476087646, Press = 4.30142390480774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8991.2048 -8991.2048 -9163.8738 -9163.8738 334.03989 334.03989 93469.334 93469.334 -1183.3757 -1183.3757 293000 -8993.5732 -8993.5732 -9164.2589 -9164.2589 330.20312 330.20312 93499.774 93499.774 -1072.685 -1072.685 Loop time of 50.9313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.148 hours/ns, 19.634 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.361 | 50.361 | 50.361 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36288 | 0.36288 | 0.36288 | 0.0 | 0.71 Other | | 0.06055 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559986 ave 559986 max 559986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559986 Ave neighs/atom = 139.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.338322429609, Press = 4.23097783854994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8993.5732 -8993.5732 -9164.2589 -9164.2589 330.20312 330.20312 93499.774 93499.774 -1072.685 -1072.685 294000 -8991.5512 -8991.5512 -9162.2747 -9162.2747 330.27607 330.27607 93461.74 93461.74 -1213.5 -1213.5 Loop time of 48.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.547 hours/ns, 20.505 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.283 | 48.283 | 48.283 | 0.0 | 99.00 Neigh | 0.014404 | 0.014404 | 0.014404 | 0.0 | 0.03 Comm | 0.12706 | 0.12706 | 0.12706 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30386 | 0.30386 | 0.30386 | 0.0 | 0.62 Other | | 0.0404 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560260 ave 560260 max 560260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560260 Ave neighs/atom = 140.065 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.336367427706, Press = 4.29467678393147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8991.5512 -8991.5512 -9162.2747 -9162.2747 330.27607 330.27607 93461.74 93461.74 -1213.5 -1213.5 295000 -8995.3924 -8995.3924 -9167.0371 -9167.0371 332.05831 332.05831 93401.834 93401.834 -266.46125 -266.46125 Loop time of 49.2306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.675 hours/ns, 20.313 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.699 | 48.699 | 48.699 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36401 | 0.36401 | 0.36401 | 0.0 | 0.74 Other | | 0.04086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559898 ave 559898 max 559898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559898 Ave neighs/atom = 139.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.333858405154, Press = 4.31662269880943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8995.3924 -8995.3924 -9167.0371 -9167.0371 332.05831 332.05831 93401.834 93401.834 -266.46125 -266.46125 296000 -8991.7056 -8991.7056 -9165.4789 -9165.4789 336.1763 336.1763 93439.206 93439.206 67.172782 67.172782 Loop time of 49.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.689 hours/ns, 20.292 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.661 | 48.661 | 48.661 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19396 | 0.19396 | 0.19396 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40369 | 0.40369 | 0.40369 | 0.0 | 0.82 Other | | 0.02087 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560300 ave 560300 max 560300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560300 Ave neighs/atom = 140.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331132616644, Press = 4.24000115436001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8991.7056 -8991.7056 -9165.4789 -9165.4789 336.1763 336.1763 93439.206 93439.206 67.172782 67.172782 297000 -8994.3837 -8994.3837 -9167.2236 -9167.2236 334.37062 334.37062 93440.584 93440.584 -132.17883 -132.17883 Loop time of 49.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.785 hours/ns, 20.151 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.077 | 49.077 | 49.077 | 0.0 | 98.89 Neigh | 0.057555 | 0.057555 | 0.057555 | 0.0 | 0.12 Comm | 0.20711 | 0.20711 | 0.20711 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 0.49 Other | | 0.04061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559646 ave 559646 max 559646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559646 Ave neighs/atom = 139.911 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324576588121, Press = 4.21179256030482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8994.3837 -8994.3837 -9167.2236 -9167.2236 334.37062 334.37062 93440.584 93440.584 -132.17883 -132.17883 298000 -8992.8471 -8992.8471 -9164.7938 -9164.7938 332.6425 332.6425 93498.41 93498.41 459.47728 459.47728 Loop time of 48.4247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.451 hours/ns, 20.651 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.902 | 47.902 | 47.902 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.30 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.35436 | 0.35436 | 0.35436 | 0.0 | 0.73 Other | | 0.02069 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560356 ave 560356 max 560356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560356 Ave neighs/atom = 140.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324385434012, Press = 4.27985263132254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8992.8471 -8992.8471 -9164.7938 -9164.7938 332.6425 332.6425 93498.41 93498.41 459.47728 459.47728 299000 -8998.0906 -8998.0906 -9168.2468 -9168.2468 329.17869 329.17869 93514.598 93514.598 -24.288173 -24.288173 Loop time of 47.2451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.124 hours/ns, 21.166 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.764 | 46.764 | 46.764 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086949 | 0.086949 | 0.086949 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35354 | 0.35354 | 0.35354 | 0.0 | 0.75 Other | | 0.04059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559954 ave 559954 max 559954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559954 Ave neighs/atom = 139.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314396064786, Press = 4.1546350050185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8998.0906 -8998.0906 -9168.2468 -9168.2468 329.17869 329.17869 93514.598 93514.598 -24.288173 -24.288173 300000 -8994.3997 -8994.3997 -9166.1386 -9166.1386 332.24048 332.24048 93480.333 93480.333 344.5926 344.5926 Loop time of 45.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.990 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.941 | 44.941 | 44.941 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36896 | 0.36896 | 0.36896 | 0.0 | 0.81 Other | | 0.02079 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559604 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317141119055, Press = 4.20365082295672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8994.3997 -8994.3997 -9166.1386 -9166.1386 332.24048 332.24048 93480.333 93480.333 344.5926 344.5926 301000 -8986.9824 -8986.9824 -9160.6152 -9160.6152 335.90437 335.90437 93561.529 93561.529 -807.40005 -807.40005 Loop time of 49.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.676 hours/ns, 20.311 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.654 | 48.654 | 48.654 | 0.0 | 98.82 Neigh | 0.038353 | 0.038353 | 0.038353 | 0.0 | 0.08 Comm | 0.087371 | 0.087371 | 0.087371 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38459 | 0.38459 | 0.38459 | 0.0 | 0.78 Other | | 0.0712 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559618 ave 559618 max 559618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559618 Ave neighs/atom = 139.905 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.323545589583, Press = 4.14296572477866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8986.9824 -8986.9824 -9160.6152 -9160.6152 335.90437 335.90437 93561.529 93561.529 -807.40005 -807.40005 302000 -8993.8134 -8993.8134 -9165.8273 -9165.8273 332.77272 332.77272 93593.465 93593.465 -26.523168 -26.523168 Loop time of 47.1066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.085 hours/ns, 21.228 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.609 | 46.609 | 46.609 | 0.0 | 98.94 Neigh | 0.048759 | 0.048759 | 0.048759 | 0.0 | 0.10 Comm | 0.086283 | 0.086283 | 0.086283 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34262 | 0.34262 | 0.34262 | 0.0 | 0.73 Other | | 0.02035 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559686 ave 559686 max 559686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559686 Ave neighs/atom = 139.922 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324150904593, Press = 4.15736774231864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8993.8134 -8993.8134 -9165.8273 -9165.8273 332.77272 332.77272 93593.465 93593.465 -26.523168 -26.523168 303000 -8995.4115 -8995.4115 -9167.7506 -9167.7506 333.40154 333.40154 93519.019 93519.019 -1089.8284 -1089.8284 Loop time of 42.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.821 hours/ns, 23.499 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.064 | 42.064 | 42.064 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066638 | 0.066638 | 0.066638 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4042 | 0.4042 | 0.4042 | 0.0 | 0.95 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559126 ave 559126 max 559126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559126 Ave neighs/atom = 139.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328469695098, Press = 4.09064642610131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8995.4115 -8995.4115 -9167.7506 -9167.7506 333.40154 333.40154 93519.019 93519.019 -1089.8284 -1089.8284 304000 -8992.4423 -8992.4423 -9169.6129 -9169.6129 342.74861 342.74861 93583.985 93583.985 1176.6805 1176.6805 Loop time of 45.999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.777 hours/ns, 21.740 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.507 | 45.507 | 45.507 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047281 | 0.047281 | 0.047281 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40383 | 0.40383 | 0.40383 | 0.0 | 0.88 Other | | 0.0406 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559652 ave 559652 max 559652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559652 Ave neighs/atom = 139.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330540157083, Press = 4.06614000584848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8992.4423 -8992.4423 -9169.6129 -9169.6129 342.74861 342.74861 93583.985 93583.985 1176.6805 1176.6805 305000 -8997.4049 -8997.4049 -9168.5328 -9168.5328 331.05861 331.05861 93491.885 93491.885 -2312.5169 -2312.5169 Loop time of 46.3121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.864 hours/ns, 21.593 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.917 | 45.917 | 45.917 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2274 | 0.2274 | 0.2274 | 0.0 | 0.49 Other | | 0.06071 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559278 ave 559278 max 559278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559278 Ave neighs/atom = 139.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332203335197, Press = 4.07751059710079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8997.4049 -8997.4049 -9168.5328 -9168.5328 331.05861 331.05861 93491.885 93491.885 -2312.5169 -2312.5169 306000 -9001.179 -9001.179 -9171.5274 -9171.5274 329.55038 329.55038 93611.786 93611.786 -931.33927 -931.33927 Loop time of 47.4882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.191 hours/ns, 21.058 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.914 | 46.914 | 46.914 | 0.0 | 98.79 Neigh | 0.037426 | 0.037426 | 0.037426 | 0.0 | 0.08 Comm | 0.087137 | 0.087137 | 0.087137 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.389 | 0.389 | 0.389 | 0.0 | 0.82 Other | | 0.06082 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559818 ave 559818 max 559818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559818 Ave neighs/atom = 139.954 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332102757874, Press = 4.0809302166566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -9001.179 -9001.179 -9171.5274 -9171.5274 329.55038 329.55038 93611.786 93611.786 -931.33927 -931.33927 307000 -8994.4698 -8994.4698 -9167.3983 -9167.3983 334.54193 334.54193 93578.665 93578.665 -967.16544 -967.16544 Loop time of 45.3422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.595 hours/ns, 22.054 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.941 | 44.941 | 44.941 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067114 | 0.067114 | 0.067114 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31383 | 0.31383 | 0.31383 | 0.0 | 0.69 Other | | 0.0206 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558996 ave 558996 max 558996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558996 Ave neighs/atom = 139.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328418914571, Press = 4.03866704256595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8994.4698 -8994.4698 -9167.3983 -9167.3983 334.54193 334.54193 93578.665 93578.665 -967.16544 -967.16544 308000 -8992.615 -8992.615 -9167.9057 -9167.9057 339.11177 339.11177 93623.487 93623.487 -157.59368 -157.59368 Loop time of 42.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.434 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.193 | 42.193 | 42.193 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34368 | 0.34368 | 0.34368 | 0.0 | 0.81 Other | | 0.02079 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559142 ave 559142 max 559142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559142 Ave neighs/atom = 139.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328195734793, Press = 4.07424704222947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8992.615 -8992.615 -9167.9057 -9167.9057 339.11177 339.11177 93623.487 93623.487 -157.59368 -157.59368 309000 -8996.4352 -8996.4352 -9168.2919 -9168.2919 332.46846 332.46846 93576.937 93576.937 -804.13528 -804.13528 Loop time of 45.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.047 | 45.047 | 45.047 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36389 | 0.36389 | 0.36389 | 0.0 | 0.80 Other | | 0.08074 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558982 ave 558982 max 558982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558982 Ave neighs/atom = 139.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.322656483484, Press = 3.9541819056719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8996.4352 -8996.4352 -9168.2919 -9168.2919 332.46846 332.46846 93576.937 93576.937 -804.13528 -804.13528 310000 -8994.7951 -8994.7951 -9165.5932 -9165.5932 330.42052 330.42052 93496.465 93496.465 779.08134 779.08134 Loop time of 43.3173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.033 hours/ns, 23.085 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.888 | 42.888 | 42.888 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 0.70 Other | | 0.02039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559372 ave 559372 max 559372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559372 Ave neighs/atom = 139.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318912743321, Press = 4.06513900350269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8994.7951 -8994.7951 -9165.5932 -9165.5932 330.42052 330.42052 93496.465 93496.465 779.08134 779.08134 311000 -8996.7666 -8996.7666 -9169.775 -9169.775 334.69638 334.69638 93585.414 93585.414 372.76052 372.76052 Loop time of 42.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.738 hours/ns, 23.665 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.673 | 41.673 | 41.673 | 0.0 | 98.62 Neigh | 0.038843 | 0.038843 | 0.038843 | 0.0 | 0.09 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33255 | 0.33255 | 0.33255 | 0.0 | 0.79 Other | | 0.1008 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559400 ave 559400 max 559400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559400 Ave neighs/atom = 139.85 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308748400192, Press = 4.02844461447039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8996.7666 -8996.7666 -9169.775 -9169.775 334.69638 334.69638 93585.414 93585.414 372.76052 372.76052 312000 -8996.7511 -8996.7511 -9169.4307 -9169.4307 334.06049 334.06049 93577.667 93577.667 -622.96078 -622.96078 Loop time of 37.9492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.351 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.52 | 37.52 | 37.52 | 0.0 | 98.87 Neigh | 0.037441 | 0.037441 | 0.037441 | 0.0 | 0.10 Comm | 0.067206 | 0.067206 | 0.067206 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30375 | 0.30375 | 0.30375 | 0.0 | 0.80 Other | | 0.02057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559366 ave 559366 max 559366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559366 Ave neighs/atom = 139.841 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307827820061, Press = 4.01159093004809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8996.7511 -8996.7511 -9169.4307 -9169.4307 334.06049 334.06049 93577.667 93577.667 -622.96078 -622.96078 313000 -8995.5889 -8995.5889 -9167.4401 -9167.4401 332.45769 332.45769 93530.325 93530.325 574.40189 574.40189 Loop time of 40.435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.232 hours/ns, 24.731 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.885 | 39.885 | 39.885 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38284 | 0.38284 | 0.38284 | 0.0 | 0.95 Other | | 0.06058 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559326 ave 559326 max 559326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559326 Ave neighs/atom = 139.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303190590283, Press = 4.06114399574804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8995.5889 -8995.5889 -9167.4401 -9167.4401 332.45769 332.45769 93530.325 93530.325 574.40189 574.40189 314000 -9001.2758 -9001.2758 -9171.0867 -9171.0867 328.51083 328.51083 93643.96 93643.96 -338.52509 -338.52509 Loop time of 38.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.605 hours/ns, 26.192 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.781 | 37.781 | 37.781 | 0.0 | 98.96 Neigh | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.10 Comm | 0.066537 | 0.066537 | 0.066537 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27303 | 0.27303 | 0.27303 | 0.0 | 0.72 Other | | 0.02039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559820 ave 559820 max 559820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559820 Ave neighs/atom = 139.955 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300268463423, Press = 4.06299956198022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -9001.2758 -9001.2758 -9171.0867 -9171.0867 328.51083 328.51083 93643.96 93643.96 -338.52509 -338.52509 315000 -8994.2189 -8994.2189 -9165.5154 -9165.5154 331.38485 331.38485 93632.309 93632.309 -3761.0652 -3761.0652 Loop time of 39.4967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.971 hours/ns, 25.319 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.026 | 39.026 | 39.026 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087442 | 0.087442 | 0.087442 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36292 | 0.36292 | 0.36292 | 0.0 | 0.92 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559034 ave 559034 max 559034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559034 Ave neighs/atom = 139.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295855808687, Press = 3.82199283345083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8994.2189 -8994.2189 -9165.5154 -9165.5154 331.38485 331.38485 93632.309 93632.309 -3761.0652 -3761.0652 316000 -8991.043 -8991.043 -9162.8997 -9162.8997 332.46849 332.46849 93588.686 93588.686 308.59734 308.59734 Loop time of 40.392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.220 hours/ns, 24.757 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.023 | 40.023 | 40.023 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22197 | 0.22197 | 0.22197 | 0.0 | 0.55 Other | | 0.04052 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559042 ave 559042 max 559042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559042 Ave neighs/atom = 139.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292613351777, Press = 4.01433830584265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8991.043 -8991.043 -9162.8997 -9162.8997 332.46849 332.46849 93588.686 93588.686 308.59734 308.59734 317000 -8999.5107 -8999.5107 -9169.637 -9169.637 329.12085 329.12085 93577.549 93577.549 2168.845 2168.845 Loop time of 40.9602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.414 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.432 | 40.432 | 40.432 | 0.0 | 98.71 Neigh | 0.037036 | 0.037036 | 0.037036 | 0.0 | 0.09 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32388 | 0.32388 | 0.32388 | 0.0 | 0.79 Other | | 0.04046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558842 ave 558842 max 558842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558842 Ave neighs/atom = 139.71 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294325771191, Press = 3.93803198515041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8999.5107 -8999.5107 -9169.637 -9169.637 329.12085 329.12085 93577.549 93577.549 2168.845 2168.845 318000 -8993.9389 -8993.9389 -9167.4742 -9167.4742 335.7157 335.7157 93680.45 93680.45 -624.72888 -624.72888 Loop time of 35.032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.466 ns/day, 9.731 hours/ns, 28.545 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.66 | 34.66 | 34.66 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086806 | 0.086806 | 0.086806 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.70 Other | | 0.04072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299827301035, Press = 3.98409190772767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8993.9389 -8993.9389 -9167.4742 -9167.4742 335.7157 335.7157 93680.45 93680.45 -624.72888 -624.72888 319000 -8998.3676 -8998.3676 -9168.0927 -9168.0927 328.34465 328.34465 93643.274 93643.274 -98.48506 -98.48506 Loop time of 41.9381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.649 hours/ns, 23.845 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.488 | 41.488 | 41.488 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31288 | 0.31288 | 0.31288 | 0.0 | 0.75 Other | | 0.07069 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298164201771, Press = 3.83990807608684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8998.3676 -8998.3676 -9168.0927 -9168.0927 328.34465 328.34465 93643.274 93643.274 -98.48506 -98.48506 320000 -8996.2902 -8996.2902 -9167.9635 -9167.9635 332.11364 332.11364 93639.856 93639.856 -3424.7019 -3424.7019 Loop time of 38.6215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.728 hours/ns, 25.892 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.182 | 38.182 | 38.182 | 0.0 | 98.86 Neigh | 0.038906 | 0.038906 | 0.038906 | 0.0 | 0.10 Comm | 0.086726 | 0.086726 | 0.086726 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29304 | 0.29304 | 0.29304 | 0.0 | 0.76 Other | | 0.02073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559688 ave 559688 max 559688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559688 Ave neighs/atom = 139.922 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294650215752, Press = 3.87630598870302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8996.2902 -8996.2902 -9167.9635 -9167.9635 332.11364 332.11364 93639.856 93639.856 -3424.7019 -3424.7019 321000 -8998.5836 -8998.5836 -9166.9855 -9166.9855 325.78493 325.78493 93618.149 93618.149 2679.429 2679.429 Loop time of 38.2175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.616 hours/ns, 26.166 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.775 | 37.775 | 37.775 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11781 | 0.11781 | 0.11781 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26378 | 0.26378 | 0.26378 | 0.0 | 0.69 Other | | 0.06074 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559040 ave 559040 max 559040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559040 Ave neighs/atom = 139.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.290886623985, Press = 3.87476446813506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8998.5836 -8998.5836 -9166.9855 -9166.9855 325.78493 325.78493 93618.149 93618.149 2679.429 2679.429 322000 -8993.5569 -8993.5569 -9166.555 -9166.555 334.6765 334.6765 93587.457 93587.457 732.24827 732.24827 Loop time of 41.3728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.492 hours/ns, 24.170 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.972 | 40.972 | 40.972 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086743 | 0.086743 | 0.086743 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27328 | 0.27328 | 0.27328 | 0.0 | 0.66 Other | | 0.04057 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558860 ave 558860 max 558860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558860 Ave neighs/atom = 139.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297748407259, Press = 3.9606024016255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8993.5569 -8993.5569 -9166.555 -9166.555 334.6765 334.6765 93587.457 93587.457 732.24827 732.24827 323000 -8997.5873 -8997.5873 -9168.3511 -9168.3511 330.35422 330.35422 93590.9 93590.9 709.83357 709.83357 Loop time of 41.4079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.502 hours/ns, 24.150 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.92 | 40.92 | 40.92 | 0.0 | 98.82 Neigh | 0.037757 | 0.037757 | 0.037757 | 0.0 | 0.09 Comm | 0.066756 | 0.066756 | 0.066756 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36293 | 0.36293 | 0.36293 | 0.0 | 0.88 Other | | 0.02056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558760 ave 558760 max 558760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558760 Ave neighs/atom = 139.69 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296762471222, Press = 3.78829710141337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8997.5873 -8997.5873 -9168.3511 -9168.3511 330.35422 330.35422 93590.9 93590.9 709.83357 709.83357 324000 -8997.4099 -8997.4099 -9168.4229 -9168.4229 330.83614 330.83614 93567.232 93567.232 2832.4005 2832.4005 Loop time of 36.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.209 hours/ns, 27.208 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.352 | 36.352 | 36.352 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066214 | 0.066214 | 0.066214 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29479 | 0.29479 | 0.29479 | 0.0 | 0.80 Other | | 0.04037 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559392 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298355338799, Press = 3.78039716142823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8997.4099 -8997.4099 -9168.4229 -9168.4229 330.83614 330.83614 93567.232 93567.232 2832.4005 2832.4005 325000 -8990.9831 -8990.9831 -9166.9449 -9166.9449 340.40989 340.40989 93710.412 93710.412 -1944.0468 -1944.0468 Loop time of 34.1766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.493 hours/ns, 29.260 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.796 | 33.796 | 33.796 | 0.0 | 98.89 Neigh | 0.038145 | 0.038145 | 0.038145 | 0.0 | 0.11 Comm | 0.09914 | 0.09914 | 0.09914 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22262 | 0.22262 | 0.22262 | 0.0 | 0.65 Other | | 0.02067 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559310 ave 559310 max 559310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559310 Ave neighs/atom = 139.827 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301237818115, Press = 3.76585349002233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8990.9831 -8990.9831 -9166.9449 -9166.9449 340.40989 340.40989 93710.412 93710.412 -1944.0468 -1944.0468 326000 -9000.2151 -9000.2151 -9171.4117 -9171.4117 331.19138 331.19138 93626.159 93626.159 1813.8147 1813.8147 Loop time of 35.4094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.836 hours/ns, 28.241 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.028 | 35.028 | 35.028 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29333 | 0.29333 | 0.29333 | 0.0 | 0.83 Other | | 0.04058 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558806 ave 558806 max 558806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558806 Ave neighs/atom = 139.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.305331669354, Press = 3.88881779592794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -9000.2151 -9000.2151 -9171.4117 -9171.4117 331.19138 331.19138 93626.159 93626.159 1813.8147 1813.8147 327000 -8992.8405 -8992.8405 -9168.1051 -9168.1051 339.06125 339.06125 93688.125 93688.125 115.60331 115.60331 Loop time of 34.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.655 hours/ns, 28.771 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.338 | 34.338 | 34.338 | 0.0 | 98.79 Neigh | 0.029312 | 0.029312 | 0.029312 | 0.0 | 0.08 Comm | 0.046489 | 0.046489 | 0.046489 | 0.0 | 0.13 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.32307 | 0.32307 | 0.32307 | 0.0 | 0.93 Other | | 0.02039 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558882 ave 558882 max 558882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558882 Ave neighs/atom = 139.72 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31119923099, Press = 3.87677579374516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8992.8405 -8992.8405 -9168.1051 -9168.1051 339.06125 339.06125 93688.125 93688.125 115.60331 115.60331 328000 -9001.8687 -9001.8687 -9173.0808 -9173.0808 331.22131 331.22131 93648.266 93648.266 1202.7503 1202.7503 Loop time of 32.5024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.028 hours/ns, 30.767 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.157 | 32.157 | 32.157 | 0.0 | 98.94 Neigh | 0.015954 | 0.015954 | 0.015954 | 0.0 | 0.05 Comm | 0.086691 | 0.086691 | 0.086691 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22211 | 0.22211 | 0.22211 | 0.0 | 0.68 Other | | 0.02036 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558698 ave 558698 max 558698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558698 Ave neighs/atom = 139.674 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313828211172, Press = 3.80884323156957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -9001.8687 -9001.8687 -9173.0808 -9173.0808 331.22131 331.22131 93648.266 93648.266 1202.7503 1202.7503 329000 -8994.9667 -8994.9667 -9170.2658 -9170.2658 339.1279 339.1279 93620.771 93620.771 1895.1517 1895.1517 Loop time of 31.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.825 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.056 | 31.056 | 31.056 | 0.0 | 98.83 Neigh | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.06 Comm | 0.063956 | 0.063956 | 0.063956 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24328 | 0.24328 | 0.24328 | 0.0 | 0.77 Other | | 0.04051 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559474 ave 559474 max 559474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559474 Ave neighs/atom = 139.869 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.319459317841, Press = 3.77707903220546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8994.9667 -8994.9667 -9170.2658 -9170.2658 339.1279 339.1279 93620.771 93620.771 1895.1517 1895.1517 330000 -9002.5412 -9002.5412 -9171.7603 -9171.7603 327.36599 327.36599 93666.405 93666.405 -2038.5359 -2038.5359 Loop time of 30.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.820 ns/day, 8.511 hours/ns, 32.639 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.338 | 30.338 | 30.338 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2324 | 0.2324 | 0.2324 | 0.0 | 0.76 Other | | 0.02049 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559176 ave 559176 max 559176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559176 Ave neighs/atom = 139.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.323861637546, Press = 3.71705844499745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -9002.5412 -9002.5412 -9171.7603 -9171.7603 327.36599 327.36599 93666.405 93666.405 -2038.5359 -2038.5359 331000 -8994.4564 -8994.4564 -9168.8779 -9168.8779 337.43023 337.43023 93604.147 93604.147 -1756.2227 -1756.2227 Loop time of 30.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.548 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.362 | 30.362 | 30.362 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066925 | 0.066925 | 0.066925 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27277 | 0.27277 | 0.27277 | 0.0 | 0.89 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558834 ave 558834 max 558834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558834 Ave neighs/atom = 139.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.325872731003, Press = 3.76721503599692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8994.4564 -8994.4564 -9168.8779 -9168.8779 337.43023 337.43023 93604.147 93604.147 -1756.2227 -1756.2227 332000 -9003.7214 -9003.7214 -9176.5032 -9176.5032 334.25817 334.25817 93647.984 93647.984 -1624.6081 -1624.6081 Loop time of 32.8207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.117 hours/ns, 30.469 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.497 | 32.497 | 32.497 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21635 | 0.21635 | 0.21635 | 0.0 | 0.66 Other | | 0.06075 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559304 ave 559304 max 559304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559304 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330734210372, Press = 3.67250031072964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -9003.7214 -9003.7214 -9176.5032 -9176.5032 334.25817 334.25817 93647.984 93647.984 -1624.6081 -1624.6081 333000 -9001.1106 -9001.1106 -9173.6148 -9173.6148 333.72121 333.72121 93656.46 93656.46 2592.6514 2592.6514 Loop time of 31.4682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.778 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.007 | 31.007 | 31.007 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29305 | 0.29305 | 0.29305 | 0.0 | 0.93 Other | | 0.04067 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558968 ave 558968 max 558968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558968 Ave neighs/atom = 139.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.333420822338, Press = 3.67264368946932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -9001.1106 -9001.1106 -9173.6148 -9173.6148 333.72121 333.72121 93656.46 93656.46 2592.6514 2592.6514 334000 -9001.7145 -9001.7145 -9173.0916 -9173.0916 331.54078 331.54078 93610.264 93610.264 955.45633 955.45633 Loop time of 34.4432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.033 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.114 | 34.114 | 34.114 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066134 | 0.066134 | 0.066134 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22281 | 0.22281 | 0.22281 | 0.0 | 0.65 Other | | 0.04033 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558818 ave 558818 max 558818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558818 Ave neighs/atom = 139.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332459009215, Press = 3.7868188834868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -9001.7145 -9001.7145 -9173.0916 -9173.0916 331.54078 331.54078 93610.264 93610.264 955.45633 955.45633 335000 -8998.671 -8998.671 -9176.1447 -9176.1447 343.3349 343.3349 93637.775 93637.775 792.76417 792.76417 Loop time of 32.931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.147 hours/ns, 30.367 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.619 | 32.619 | 32.619 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067002 | 0.067002 | 0.067002 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22465 | 0.22465 | 0.22465 | 0.0 | 0.68 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558992 ave 558992 max 558992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558992 Ave neighs/atom = 139.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332332221119, Press = 3.71633573181304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8998.671 -8998.671 -9176.1447 -9176.1447 343.3349 343.3349 93637.775 93637.775 792.76417 792.76417 336000 -9005.3686 -9005.3686 -9176.3106 -9176.3106 330.69887 330.69887 93625.427 93625.427 1912.9936 1912.9936 Loop time of 33.6277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.341 hours/ns, 29.737 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.258 | 33.258 | 33.258 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046792 | 0.046792 | 0.046792 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26237 | 0.26237 | 0.26237 | 0.0 | 0.78 Other | | 0.06049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559050 ave 559050 max 559050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559050 Ave neighs/atom = 139.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.333018849692, Press = 3.65995405543787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -9005.3686 -9005.3686 -9176.3106 -9176.3106 330.69887 330.69887 93625.427 93625.427 1912.9936 1912.9936 337000 -9000.6188 -9000.6188 -9174.4925 -9174.4925 336.37051 336.37051 93607.907 93607.907 3194.927 3194.927 Loop time of 32.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.092 hours/ns, 30.552 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.482 | 32.482 | 32.482 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046226 | 0.046226 | 0.046226 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.56 Other | | 0.02057 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559274 ave 559274 max 559274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559274 Ave neighs/atom = 139.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332525588742, Press = 3.71915050387759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -9000.6188 -9000.6188 -9174.4925 -9174.4925 336.37051 336.37051 93607.907 93607.907 3194.927 3194.927 338000 -9007.4304 -9007.4304 -9177.1494 -9177.1494 328.33279 328.33279 93623.281 93623.281 1987.4021 1987.4021 Loop time of 30.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.220 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.771 | 29.771 | 29.771 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.68 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559036 ave 559036 max 559036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559036 Ave neighs/atom = 139.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.329697122737, Press = 3.56600278466518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -9007.4304 -9007.4304 -9177.1494 -9177.1494 328.33279 328.33279 93623.281 93623.281 1987.4021 1987.4021 339000 -9006.2389 -9006.2389 -9177.9249 -9177.9249 332.13819 332.13819 93747.427 93747.427 -4305.953 -4305.953 Loop time of 32.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.073 hours/ns, 30.616 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.271 | 32.271 | 32.271 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24373 | 0.24373 | 0.24373 | 0.0 | 0.75 Other | | 0.04054 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559262 ave 559262 max 559262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559262 Ave neighs/atom = 139.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326758556985, Press = 3.56671930281794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -9006.2389 -9006.2389 -9177.9249 -9177.9249 332.13819 332.13819 93747.427 93747.427 -4305.953 -4305.953 340000 -8995.2293 -8995.2293 -9170.6069 -9170.6069 339.27983 339.27983 93725.316 93725.316 -211.06342 -211.06342 Loop time of 32.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.974 hours/ns, 30.954 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.925 | 31.925 | 31.925 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2433 | 0.2433 | 0.2433 | 0.0 | 0.75 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558270 ave 558270 max 558270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558270 Ave neighs/atom = 139.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328537619475, Press = 3.52370798696519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8995.2293 -8995.2293 -9170.6069 -9170.6069 339.27983 339.27983 93725.316 93725.316 -211.06342 -211.06342 341000 -9003.5161 -9003.5161 -9175.1972 -9175.1972 332.12869 332.12869 93683.048 93683.048 151.00604 151.00604 Loop time of 32.82 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.117 hours/ns, 30.469 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.51 | 32.51 | 32.51 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066773 | 0.066773 | 0.066773 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22236 | 0.22236 | 0.22236 | 0.0 | 0.68 Other | | 0.0206 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558134 ave 558134 max 558134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558134 Ave neighs/atom = 139.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330774755883, Press = 3.5689810680859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -9003.5161 -9003.5161 -9175.1972 -9175.1972 332.12869 332.12869 93683.048 93683.048 151.00604 151.00604 342000 -9008.0595 -9008.0595 -9174.609 -9174.609 322.20127 322.20127 93627.656 93627.656 3380.728 3380.728 Loop time of 31.0422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.214 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.673 | 30.673 | 30.673 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22248 | 0.22248 | 0.22248 | 0.0 | 0.72 Other | | 0.02043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558920 ave 558920 max 558920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558920 Ave neighs/atom = 139.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330691444662, Press = 3.6572174682037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -9008.0595 -9008.0595 -9174.609 -9174.609 322.20127 322.20127 93627.656 93627.656 3380.728 3380.728 343000 -9000.3553 -9000.3553 -9171.5081 -9171.5081 331.10665 331.10665 93672.115 93672.115 -1615.4781 -1615.4781 Loop time of 32.057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.194 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.727 | 31.727 | 31.727 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066805 | 0.066805 | 0.066805 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22305 | 0.22305 | 0.22305 | 0.0 | 0.70 Other | | 0.04046 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558966 ave 558966 max 558966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558966 Ave neighs/atom = 139.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.325681700785, Press = 3.65786221989007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -9000.3553 -9000.3553 -9171.5081 -9171.5081 331.10665 331.10665 93672.115 93672.115 -1615.4781 -1615.4781 344000 -9007.645 -9007.645 -9177.2277 -9177.2277 328.06915 328.06915 93603.32 93603.32 2502.4219 2502.4219 Loop time of 32.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.155 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.641 | 31.641 | 31.641 | 0.0 | 98.58 Neigh | 0.034333 | 0.034333 | 0.034333 | 0.0 | 0.11 Comm | 0.08747 | 0.08747 | 0.08747 | 0.0 | 0.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.31453 | 0.31453 | 0.31453 | 0.0 | 0.98 Other | | 0.02049 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558606 ave 558606 max 558606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558606 Ave neighs/atom = 139.651 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324853683552, Press = 3.55543886542717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -9007.645 -9007.645 -9177.2277 -9177.2277 328.06915 328.06915 93603.32 93603.32 2502.4219 2502.4219 345000 -9002.1251 -9002.1251 -9175.2528 -9175.2528 334.92726 334.92726 93545.247 93545.247 4377.0397 4377.0397 Loop time of 31.2336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.869 | 30.869 | 30.869 | 0.0 | 98.83 Neigh | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.05 Comm | 0.066855 | 0.066855 | 0.066855 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24197 | 0.24197 | 0.24197 | 0.0 | 0.77 Other | | 0.0405 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558994 ave 558994 max 558994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558994 Ave neighs/atom = 139.749 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318911016707, Press = 3.53529585745148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -9002.1251 -9002.1251 -9175.2528 -9175.2528 334.92726 334.92726 93545.247 93545.247 4377.0397 4377.0397 346000 -9006.417 -9006.417 -9180.7214 -9180.7214 337.20351 337.20351 93563.742 93563.742 2358.9516 2358.9516 Loop time of 28.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.975 hours/ns, 34.833 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.458 | 28.458 | 28.458 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047087 | 0.047087 | 0.047087 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18301 | 0.18301 | 0.18301 | 0.0 | 0.64 Other | | 0.0206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559350 ave 559350 max 559350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559350 Ave neighs/atom = 139.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318502235891, Press = 3.57934903629495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -9006.417 -9006.417 -9180.7214 -9180.7214 337.20351 337.20351 93563.742 93563.742 2358.9516 2358.9516 347000 -9006.4927 -9006.4927 -9174.1323 -9174.1323 324.31016 324.31016 93710.909 93710.909 -1403.6799 -1403.6799 Loop time of 29.4685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.935 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.198 | 29.198 | 29.198 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046782 | 0.046782 | 0.046782 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 0.69 Other | | 0.02049 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559586 ave 559586 max 559586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559586 Ave neighs/atom = 139.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324628390378, Press = 3.54406904742135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -9006.4927 -9006.4927 -9174.1323 -9174.1323 324.31016 324.31016 93710.909 93710.909 -1403.6799 -1403.6799 348000 -8999.959 -8999.959 -9178.585 -9178.585 345.56425 345.56425 93690.546 93690.546 -2045.8359 -2045.8359 Loop time of 29.7512 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.264 hours/ns, 33.612 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.406 | 29.406 | 29.406 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086596 | 0.086596 | 0.086596 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21741 | 0.21741 | 0.21741 | 0.0 | 0.73 Other | | 0.04072 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558478 ave 558478 max 558478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558478 Ave neighs/atom = 139.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326614564652, Press = 3.54145489250799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8999.959 -8999.959 -9178.585 -9178.585 345.56425 345.56425 93690.546 93690.546 -2045.8359 -2045.8359 349000 -9007.6277 -9007.6277 -9178.0433 -9178.0433 329.68059 329.68059 93772.349 93772.349 -2144.5162 -2144.5162 Loop time of 34.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.556 hours/ns, 29.067 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.113 | 34.113 | 34.113 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087051 | 0.087051 | 0.087051 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.53 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558702 ave 558702 max 558702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558702 Ave neighs/atom = 139.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330604731036, Press = 3.45294056606667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -9007.6277 -9007.6277 -9178.0433 -9178.0433 329.68059 329.68059 93772.349 93772.349 -2144.5162 -2144.5162 350000 -9004.9479 -9004.9479 -9175.8096 -9175.8096 330.54369 330.54369 93691.309 93691.309 -19.2939 -19.2939 Loop time of 28.705 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.974 hours/ns, 34.837 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.454 | 28.454 | 28.454 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067059 | 0.067059 | 0.067059 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.57 Other | | 0.02081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558082 ave 558082 max 558082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558082 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331566891031, Press = 3.63166759239421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -9004.9479 -9004.9479 -9175.8096 -9175.8096 330.54369 330.54369 93691.309 93691.309 -19.2939 -19.2939 351000 -9007.6695 -9007.6695 -9177.139 -9177.139 327.85021 327.85021 93720.278 93720.278 -1107.4658 -1107.4658 Loop time of 30.6447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.512 hours/ns, 32.632 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.336 | 30.336 | 30.336 | 0.0 | 98.99 Neigh | 0.018654 | 0.018654 | 0.018654 | 0.0 | 0.06 Comm | 0.066849 | 0.066849 | 0.066849 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 0.66 Other | | 0.0205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557500 ave 557500 max 557500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557500 Ave neighs/atom = 139.375 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326748350005, Press = 3.58902671570511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -9007.6695 -9007.6695 -9177.139 -9177.139 327.85021 327.85021 93720.278 93720.278 -1107.4658 -1107.4658 352000 -9001.1127 -9001.1127 -9176.3163 -9176.3163 338.94323 338.94323 93808.913 93808.913 -1354.5736 -1354.5736 Loop time of 29.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.587 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.483 | 29.483 | 29.483 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.68 Other | | 0.04069 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558240 ave 558240 max 558240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558240 Ave neighs/atom = 139.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332318530409, Press = 3.4973414752434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -9001.1127 -9001.1127 -9176.3163 -9176.3163 338.94323 338.94323 93808.913 93808.913 -1354.5736 -1354.5736 353000 -9007.1912 -9007.1912 -9179.1739 -9179.1739 332.71232 332.71232 93746.928 93746.928 -1370.5448 -1370.5448 Loop time of 28.2534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.913 | 27.913 | 27.913 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21259 | 0.21259 | 0.21259 | 0.0 | 0.75 Other | | 0.02088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557840 ave 557840 max 557840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557840 Ave neighs/atom = 139.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330603777763, Press = 3.47542552695379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -9007.1912 -9007.1912 -9179.1739 -9179.1739 332.71232 332.71232 93746.928 93746.928 -1370.5448 -1370.5448 354000 -9007.9062 -9007.9062 -9181.2585 -9181.2585 335.36173 335.36173 93715.062 93715.062 433.68209 433.68209 Loop time of 28.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.998 hours/ns, 34.729 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.433 | 28.433 | 28.433 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06577 | 0.06577 | 0.06577 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25463 | 0.25463 | 0.25463 | 0.0 | 0.88 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558354 ave 558354 max 558354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558354 Ave neighs/atom = 139.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326144225468, Press = 3.63481109007626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -9007.9062 -9007.9062 -9181.2585 -9181.2585 335.36173 335.36173 93715.062 93715.062 433.68209 433.68209 355000 -9004.8126 -9004.8126 -9178.4719 -9178.4719 335.95566 335.95566 93794.46 93794.46 1361.2581 1361.2581 Loop time of 30.4876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.800 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.138 | 30.138 | 30.138 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22188 | 0.22188 | 0.22188 | 0.0 | 0.73 Other | | 0.02045 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558406 ave 558406 max 558406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558406 Ave neighs/atom = 139.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.328469272789, Press = 3.45828664114028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -9004.8126 -9004.8126 -9178.4719 -9178.4719 335.95566 335.95566 93794.46 93794.46 1361.2581 1361.2581 356000 -9009.9603 -9009.9603 -9181.7256 -9181.7256 332.29159 332.29159 93835.43 93835.43 -344.56658 -344.56658 Loop time of 29.775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.585 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.383 | 29.383 | 29.383 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067195 | 0.067195 | 0.067195 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26363 | 0.26363 | 0.26363 | 0.0 | 0.89 Other | | 0.06072 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558246 ave 558246 max 558246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558246 Ave neighs/atom = 139.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.325996232475, Press = 3.48396482633996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -9009.9603 -9009.9603 -9181.7256 -9181.7256 332.29159 332.29159 93835.43 93835.43 -344.56658 -344.56658 357000 -9007.6192 -9007.6192 -9179.8009 -9179.8009 333.09725 333.09725 93868.859 93868.859 -451.46977 -451.46977 Loop time of 26.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.714 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.224 | 26.224 | 26.224 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047822 | 0.047822 | 0.047822 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20254 | 0.20254 | 0.20254 | 0.0 | 0.76 Other | | 0.04082 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557730 ave 557730 max 557730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557730 Ave neighs/atom = 139.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.323369978935, Press = 3.44580713588473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -9007.6192 -9007.6192 -9179.8009 -9179.8009 333.09725 333.09725 93868.859 93868.859 -451.46977 -451.46977 358000 -9008.9949 -9008.9949 -9180.2435 -9180.2435 331.29193 331.29193 93705.692 93705.692 2545.4492 2545.4492 Loop time of 30.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.840 ns/day, 8.451 hours/ns, 32.870 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.051 | 30.051 | 30.051 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067236 | 0.067236 | 0.067236 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28351 | 0.28351 | 0.28351 | 0.0 | 0.93 Other | | 0.02065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557532 ave 557532 max 557532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557532 Ave neighs/atom = 139.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.315724642015, Press = 3.49177498551023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -9008.9949 -9008.9949 -9180.2435 -9180.2435 331.29193 331.29193 93705.692 93705.692 2545.4492 2545.4492 359000 -9009.7871 -9009.7871 -9184.4192 -9184.4192 337.83766 337.83766 93838.991 93838.991 -1616.1362 -1616.1362 Loop time of 32.4945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.026 hours/ns, 30.774 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.075 | 32.075 | 32.075 | 0.0 | 98.71 Neigh | 0.038456 | 0.038456 | 0.038456 | 0.0 | 0.12 Comm | 0.097507 | 0.097507 | 0.097507 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 0.81 Other | | 0.0213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558034 ave 558034 max 558034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558034 Ave neighs/atom = 139.508 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.315271281274, Press = 3.44346234492289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -9009.7871 -9009.7871 -9184.4192 -9184.4192 337.83766 337.83766 93838.991 93838.991 -1616.1362 -1616.1362 360000 -9010.3182 -9010.3182 -9180.4351 -9180.4351 329.10265 329.10265 93765.237 93765.237 1554.8348 1554.8348 Loop time of 32.9775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.620 ns/day, 9.160 hours/ns, 30.324 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.628 | 32.628 | 32.628 | 0.0 | 98.94 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 0.06 Comm | 0.047123 | 0.047123 | 0.047123 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24319 | 0.24319 | 0.24319 | 0.0 | 0.74 Other | | 0.04069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558122 ave 558122 max 558122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558122 Ave neighs/atom = 139.53 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314241755671, Press = 3.47328023378773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -9010.3182 -9010.3182 -9180.4351 -9180.4351 329.10265 329.10265 93765.237 93765.237 1554.8348 1554.8348 361000 -9009.706 -9009.706 -9181.2176 -9181.2176 331.80096 331.80096 93815.516 93815.516 -2456.9113 -2456.9113 Loop time of 32.2211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.950 hours/ns, 31.036 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.848 | 31.848 | 31.848 | 0.0 | 98.84 Neigh | 0.038818 | 0.038818 | 0.038818 | 0.0 | 0.12 Comm | 0.088284 | 0.088284 | 0.088284 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22476 | 0.22476 | 0.22476 | 0.0 | 0.70 Other | | 0.0208 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558360 ave 558360 max 558360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558360 Ave neighs/atom = 139.59 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.316021366496, Press = 3.46146999683811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -9009.706 -9009.706 -9181.2176 -9181.2176 331.80096 331.80096 93815.516 93815.516 -2456.9113 -2456.9113 362000 -9009.2707 -9009.2707 -9181.2094 -9181.2094 332.62696 332.62696 93728.592 93728.592 4746.9867 4746.9867 Loop time of 33.378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.272 hours/ns, 29.960 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.012 | 33.012 | 33.012 | 0.0 | 98.90 Neigh | 0.054212 | 0.054212 | 0.054212 | 0.0 | 0.16 Comm | 0.067499 | 0.067499 | 0.067499 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22331 | 0.22331 | 0.22331 | 0.0 | 0.67 Other | | 0.02064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558110 ave 558110 max 558110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558110 Ave neighs/atom = 139.528 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313605664649, Press = 3.49458524888679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -9009.2707 -9009.2707 -9181.2094 -9181.2094 332.62696 332.62696 93728.592 93728.592 4746.9867 4746.9867 363000 -9012.688 -9012.688 -9181.9026 -9181.9026 327.35722 327.35722 93811.845 93811.845 -2438.3367 -2438.3367 Loop time of 35.2741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.798 hours/ns, 28.349 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.774 | 34.774 | 34.774 | 0.0 | 98.58 Neigh | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.05 Comm | 0.087694 | 0.087694 | 0.087694 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33402 | 0.33402 | 0.33402 | 0.0 | 0.95 Other | | 0.06099 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558068 ave 558068 max 558068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558068 Ave neighs/atom = 139.517 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314630253815, Press = 3.39411329761749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -9012.688 -9012.688 -9181.9026 -9181.9026 327.35722 327.35722 93811.845 93811.845 -2438.3367 -2438.3367 364000 -9010.034 -9010.034 -9183.7707 -9183.7707 336.10536 336.10536 93805.498 93805.498 -1846.2838 -1846.2838 Loop time of 34.4953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.505 ns/day, 9.582 hours/ns, 28.989 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 98.71 Neigh | 0.017448 | 0.017448 | 0.017448 | 0.0 | 0.05 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.284 | 0.284 | 0.284 | 0.0 | 0.82 Other | | 0.03721 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558170 ave 558170 max 558170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558170 Ave neighs/atom = 139.542 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.315532170253, Press = 3.46495682019189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -9010.034 -9010.034 -9183.7707 -9183.7707 336.10536 336.10536 93805.498 93805.498 -1846.2838 -1846.2838 365000 -9016.8306 -9016.8306 -9187.6412 -9187.6412 330.44481 330.44481 93814.218 93814.218 431.83081 431.83081 Loop time of 34.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.482 hours/ns, 29.296 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.765 | 33.765 | 33.765 | 0.0 | 98.92 Neigh | 0.016666 | 0.016666 | 0.016666 | 0.0 | 0.05 Comm | 0.067518 | 0.067518 | 0.067518 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26386 | 0.26386 | 0.26386 | 0.0 | 0.77 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557838 ave 557838 max 557838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557838 Ave neighs/atom = 139.459 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318433697701, Press = 3.39374568500754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -9016.8306 -9016.8306 -9187.6412 -9187.6412 330.44481 330.44481 93814.218 93814.218 431.83081 431.83081 366000 -9016.058 -9016.058 -9186.2791 -9186.2791 329.3042 329.3042 93809.197 93809.197 3473.4898 3473.4898 Loop time of 33.6234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.340 hours/ns, 29.741 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.194 | 33.194 | 33.194 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10672 | 0.10672 | 0.10672 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30242 | 0.30242 | 0.30242 | 0.0 | 0.90 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557492 ave 557492 max 557492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557492 Ave neighs/atom = 139.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31649892604, Press = 3.32193657558609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -9016.058 -9016.058 -9186.2791 -9186.2791 329.3042 329.3042 93809.197 93809.197 3473.4898 3473.4898 367000 -9012.0395 -9012.0395 -9184.2706 -9184.2706 333.19288 333.19288 93823.052 93823.052 2197.0754 2197.0754 Loop time of 32.17 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.936 hours/ns, 31.085 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.838 | 31.838 | 31.838 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067483 | 0.067483 | 0.067483 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24382 | 0.24382 | 0.24382 | 0.0 | 0.76 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557856 ave 557856 max 557856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557856 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.311286293441, Press = 3.40143934993017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -9012.0395 -9012.0395 -9184.2706 -9184.2706 333.19288 333.19288 93823.052 93823.052 2197.0754 2197.0754 368000 -9013.4242 -9013.4242 -9186.7823 -9186.7823 335.373 335.373 93805.358 93805.358 481.65458 481.65458 Loop time of 30.0514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.875 ns/day, 8.348 hours/ns, 33.276 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.73 | 29.73 | 29.73 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067112 | 0.067112 | 0.067112 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21456 | 0.21456 | 0.21456 | 0.0 | 0.71 Other | | 0.04012 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557894 ave 557894 max 557894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557894 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307030934229, Press = 3.40435118903838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -9013.4242 -9013.4242 -9186.7823 -9186.7823 335.373 335.373 93805.358 93805.358 481.65458 481.65458 369000 -9013.7497 -9013.7497 -9186.9326 -9186.9326 335.03411 335.03411 93818.109 93818.109 445.68958 445.68958 Loop time of 31.7747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.472 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.371 | 31.371 | 31.371 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067287 | 0.067287 | 0.067287 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28521 | 0.28521 | 0.28521 | 0.0 | 0.90 Other | | 0.05088 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557752 ave 557752 max 557752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557752 Ave neighs/atom = 139.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300436295183, Press = 3.40331929175584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -9013.7497 -9013.7497 -9186.9326 -9186.9326 335.03411 335.03411 93818.109 93818.109 445.68958 445.68958 370000 -9017.6725 -9017.6725 -9187.2239 -9187.2239 328.00863 328.00863 93825.124 93825.124 310.47383 310.47383 Loop time of 31.7678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.824 hours/ns, 31.478 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.389 | 31.389 | 31.389 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07321 | 0.07321 | 0.07321 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26488 | 0.26488 | 0.26488 | 0.0 | 0.83 Other | | 0.04085 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557882 ave 557882 max 557882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557882 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298149435752, Press = 3.26533590250642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -9017.6725 -9017.6725 -9187.2239 -9187.2239 328.00863 328.00863 93825.124 93825.124 310.47383 310.47383 371000 -9015.4071 -9015.4071 -9187.5316 -9187.5316 332.9865 332.9865 93851.382 93851.382 -385.11324 -385.11324 Loop time of 33.9828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.427 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.654 | 33.654 | 33.654 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088313 | 0.088313 | 0.088313 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21955 | 0.21955 | 0.21955 | 0.0 | 0.65 Other | | 0.02074 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557694 ave 557694 max 557694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557694 Ave neighs/atom = 139.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292979257544, Press = 3.39969501783037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -9015.4071 -9015.4071 -9187.5316 -9187.5316 332.9865 332.9865 93851.382 93851.382 -385.11324 -385.11324 372000 -9008.9921 -9008.9921 -9186.3039 -9186.3039 343.0216 343.0216 93903.473 93903.473 920.62248 920.62248 Loop time of 32.3349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.926 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.984 | 31.984 | 31.984 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26293 | 0.26293 | 0.26293 | 0.0 | 0.81 Other | | 0.04079 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557404 ave 557404 max 557404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557404 Ave neighs/atom = 139.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296325797862, Press = 3.34057153139037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -9008.9921 -9008.9921 -9186.3039 -9186.3039 343.0216 343.0216 93903.473 93903.473 920.62248 920.62248 373000 -9017.5382 -9017.5382 -9189.4393 -9189.4393 332.55436 332.55436 93863.808 93863.808 -1515.8735 -1515.8735 Loop time of 33.3298 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.258 hours/ns, 30.003 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.949 | 32.949 | 32.949 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047031 | 0.047031 | 0.047031 | 0.0 | 0.14 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.31299 | 0.31299 | 0.31299 | 0.0 | 0.94 Other | | 0.02074 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557108 ave 557108 max 557108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557108 Ave neighs/atom = 139.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299157002579, Press = 3.22891929363313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -9017.5382 -9017.5382 -9189.4393 -9189.4393 332.55436 332.55436 93863.808 93863.808 -1515.8735 -1515.8735 374000 -9013.3876 -9013.3876 -9183.9038 -9183.9038 329.87506 329.87506 93751.452 93751.452 943.73468 943.73468 Loop time of 34.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.525 ns/day, 9.507 hours/ns, 29.219 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.843 | 33.843 | 33.843 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08709 | 0.08709 | 0.08709 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25297 | 0.25297 | 0.25297 | 0.0 | 0.74 Other | | 0.04121 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557536 ave 557536 max 557536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557536 Ave neighs/atom = 139.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294491632872, Press = 3.23921655076561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -9013.3876 -9013.3876 -9183.9038 -9183.9038 329.87506 329.87506 93751.452 93751.452 943.73468 943.73468 375000 -9017.9827 -9017.9827 -9189.8641 -9189.8641 332.51621 332.51621 93844.706 93844.706 -1842.222 -1842.222 Loop time of 32.9239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.146 hours/ns, 30.373 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.558 | 32.558 | 32.558 | 0.0 | 98.89 Neigh | 0.015141 | 0.015141 | 0.015141 | 0.0 | 0.05 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26312 | 0.26312 | 0.26312 | 0.0 | 0.80 Other | | 0.04052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557550 ave 557550 max 557550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557550 Ave neighs/atom = 139.387 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292037380034, Press = 3.27322798945554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -9017.9827 -9017.9827 -9189.8641 -9189.8641 332.51621 332.51621 93844.706 93844.706 -1842.222 -1842.222 376000 -9013.3614 -9013.3614 -9186.0048 -9186.0048 333.99042 333.99042 93855.631 93855.631 2512.6233 2512.6233 Loop time of 33.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.814 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.19 | 33.19 | 33.19 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20316 | 0.20316 | 0.20316 | 0.0 | 0.61 Other | | 0.0408 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557506 ave 557506 max 557506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557506 Ave neighs/atom = 139.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.289365501723, Press = 3.32966762907959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -9013.3614 -9013.3614 -9186.0048 -9186.0048 333.99042 333.99042 93855.631 93855.631 2512.6233 2512.6233 377000 -9019.2518 -9019.2518 -9188.5108 -9188.5108 327.44294 327.44294 93835.313 93835.313 1721.3241 1721.3241 Loop time of 32.3819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.668 ns/day, 8.995 hours/ns, 30.881 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.913 | 31.913 | 31.913 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 0.94 Other | | 0.06024 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557544 ave 557544 max 557544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557544 Ave neighs/atom = 139.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.287053876077, Press = 3.29384884563315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -9019.2518 -9019.2518 -9188.5108 -9188.5108 327.44294 327.44294 93835.313 93835.313 1721.3241 1721.3241 378000 -9009.9158 -9009.9158 -9183.9668 -9183.9668 336.7134 336.7134 93930.504 93930.504 -898.74623 -898.74623 Loop time of 32.315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.945 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.972 | 31.972 | 31.972 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067616 | 0.067616 | 0.067616 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20466 | 0.20466 | 0.20466 | 0.0 | 0.63 Other | | 0.07094 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557624 ave 557624 max 557624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557624 Ave neighs/atom = 139.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.287122824524, Press = 3.27534380986081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -9009.9158 -9009.9158 -9183.9668 -9183.9668 336.7134 336.7134 93930.504 93930.504 -898.74623 -898.74623 379000 -9016.0752 -9016.0752 -9186.8649 -9186.8649 330.40425 330.40425 93861.47 93861.47 57.847171 57.847171 Loop time of 34.7586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.655 hours/ns, 28.770 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.45 | 34.45 | 34.45 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066712 | 0.066712 | 0.066712 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20134 | 0.20134 | 0.20134 | 0.0 | 0.58 Other | | 0.0405 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557172 ave 557172 max 557172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557172 Ave neighs/atom = 139.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292652996384, Press = 3.28905275299931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -9016.0752 -9016.0752 -9186.8649 -9186.8649 330.40425 330.40425 93861.47 93861.47 57.847171 57.847171 380000 -9010.0174 -9010.0174 -9182.0927 -9182.0927 332.89131 332.89131 93854.908 93854.908 2200.8437 2200.8437 Loop time of 32.2467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.679 ns/day, 8.957 hours/ns, 31.011 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 98.89 Neigh | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.06 Comm | 0.084329 | 0.084329 | 0.084329 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21359 | 0.21359 | 0.21359 | 0.0 | 0.66 Other | | 0.04076 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557238 ave 557238 max 557238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557238 Ave neighs/atom = 139.31 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296385100435, Press = 3.25056820444304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -9010.0174 -9010.0174 -9182.0927 -9182.0927 332.89131 332.89131 93854.908 93854.908 2200.8437 2200.8437 381000 -9016.8031 -9016.8031 -9188.7142 -9188.7142 332.57371 332.57371 93968.884 93968.884 -2883.8775 -2883.8775 Loop time of 33.6078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.335 hours/ns, 29.755 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.114 | 33.114 | 33.114 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34568 | 0.34568 | 0.34568 | 0.0 | 1.03 Other | | 0.02084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557564 ave 557564 max 557564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557564 Ave neighs/atom = 139.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295942939738, Press = 3.29964288061819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -9016.8031 -9016.8031 -9188.7142 -9188.7142 332.57371 332.57371 93968.884 93968.884 -2883.8775 -2883.8775 382000 -9017.4256 -9017.4256 -9186.3099 -9186.3099 326.71809 326.71809 93828.553 93828.553 3112.1416 3112.1416 Loop time of 32.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.919 hours/ns, 31.144 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.797 | 31.797 | 31.797 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18373 | 0.18373 | 0.18373 | 0.0 | 0.57 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556804 ave 556804 max 556804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556804 Ave neighs/atom = 139.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295886300844, Press = 3.2020330451296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -9017.4256 -9017.4256 -9186.3099 -9186.3099 326.71809 326.71809 93828.553 93828.553 3112.1416 3112.1416 383000 -9010.3639 -9010.3639 -9185.0663 -9185.0663 337.97371 337.97371 93971.499 93971.499 -2593.674 -2593.674 Loop time of 31.4613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.785 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.151 | 31.151 | 31.151 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066988 | 0.066988 | 0.066988 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22306 | 0.22306 | 0.22306 | 0.0 | 0.71 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557770 ave 557770 max 557770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557770 Ave neighs/atom = 139.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299868230749, Press = 3.23782481712904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -9010.3639 -9010.3639 -9185.0663 -9185.0663 337.97371 337.97371 93971.499 93971.499 -2593.674 -2593.674 384000 -9020.8027 -9020.8027 -9189.7694 -9189.7694 326.87751 326.87751 93917.74 93917.74 494.95328 494.95328 Loop time of 34.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.520 ns/day, 9.524 hours/ns, 29.168 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.014 | 34.014 | 34.014 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20297 | 0.20297 | 0.20297 | 0.0 | 0.59 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556696 ave 556696 max 556696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556696 Ave neighs/atom = 139.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301726640276, Press = 3.18445786042517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -9020.8027 -9020.8027 -9189.7694 -9189.7694 326.87751 326.87751 93917.74 93917.74 494.95328 494.95328 385000 -9016.9919 -9016.9919 -9189.7373 -9189.7373 334.18762 334.18762 93900.059 93900.059 1684.8803 1684.8803 Loop time of 34.2657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.518 hours/ns, 29.184 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.937 | 33.937 | 33.937 | 0.0 | 99.04 Neigh | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.05 Comm | 0.067153 | 0.067153 | 0.067153 | 0.0 | 0.20 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.2246 | 0.2246 | 0.2246 | 0.0 | 0.66 Other | | 0.0207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557208 ave 557208 max 557208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557208 Ave neighs/atom = 139.302 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299204007347, Press = 3.13892395511159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -9016.9919 -9016.9919 -9189.7373 -9189.7373 334.18762 334.18762 93900.059 93900.059 1684.8803 1684.8803 386000 -9019.5715 -9019.5715 -9191.1362 -9191.1362 331.90354 331.90354 93926.942 93926.942 -1962.3147 -1962.3147 Loop time of 32.4199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.845 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.032 | 32.032 | 32.032 | 0.0 | 98.80 Neigh | 0.035833 | 0.035833 | 0.035833 | 0.0 | 0.11 Comm | 0.067411 | 0.067411 | 0.067411 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24375 | 0.24375 | 0.24375 | 0.0 | 0.75 Other | | 0.04067 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556612 ave 556612 max 556612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556612 Ave neighs/atom = 139.153 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.293858178123, Press = 3.18493433051791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -9019.5715 -9019.5715 -9191.1362 -9191.1362 331.90354 331.90354 93926.942 93926.942 -1962.3147 -1962.3147 387000 -9018.0974 -9018.0974 -9190.3422 -9190.3422 333.21926 333.21926 93931.826 93931.826 -216.70647 -216.70647 Loop time of 30.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.040 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.966 | 29.966 | 29.966 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067494 | 0.067494 | 0.067494 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21244 | 0.21244 | 0.21244 | 0.0 | 0.70 Other | | 0.0208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557306 ave 557306 max 557306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557306 Ave neighs/atom = 139.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.290487774708, Press = 3.21918322270357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -9018.0974 -9018.0974 -9190.3422 -9190.3422 333.21926 333.21926 93931.826 93931.826 -216.70647 -216.70647 388000 -9018.4958 -9018.4958 -9192.0435 -9192.0435 335.7397 335.7397 94029.696 94029.696 -2204.0124 -2204.0124 Loop time of 31.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.831 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.131 | 31.131 | 31.131 | 0.0 | 99.09 Neigh | 0.013538 | 0.013538 | 0.013538 | 0.0 | 0.04 Comm | 0.047245 | 0.047245 | 0.047245 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.65 Other | | 0.02067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557074 ave 557074 max 557074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557074 Ave neighs/atom = 139.268 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288448058326, Press = 3.15227194479415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -9018.4958 -9018.4958 -9192.0435 -9192.0435 335.7397 335.7397 94029.696 94029.696 -2204.0124 -2204.0124 389000 -9022.5464 -9022.5464 -9196.0106 -9196.0106 335.57819 335.57819 94073.991 94073.991 -1159.8461 -1159.8461 Loop time of 30.2707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.409 hours/ns, 33.035 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.944 | 29.944 | 29.944 | 0.0 | 98.92 Neigh | 0.016939 | 0.016939 | 0.016939 | 0.0 | 0.06 Comm | 0.087284 | 0.087284 | 0.087284 | 0.0 | 0.29 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.20184 | 0.20184 | 0.20184 | 0.0 | 0.67 Other | | 0.02036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555926 ave 555926 max 555926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555926 Ave neighs/atom = 138.982 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294625101788, Press = 3.23873712418436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -9022.5464 -9022.5464 -9196.0106 -9196.0106 335.57819 335.57819 94073.991 94073.991 -1159.8461 -1159.8461 390000 -9018.4504 -9018.4504 -9191.1062 -9191.1062 334.01441 334.01441 94048.627 94048.627 -780.62211 -780.62211 Loop time of 33.1995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.222 hours/ns, 30.121 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.78 | 32.78 | 32.78 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.24309 | 0.24309 | 0.24309 | 0.0 | 0.73 Other | | 0.0214 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556058 ave 556058 max 556058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556058 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295693131823, Press = 3.1663048777551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -9018.4504 -9018.4504 -9191.1062 -9191.1062 334.01441 334.01441 94048.627 94048.627 -780.62211 -780.62211 391000 -9027.7313 -9027.7313 -9195.349 -9195.349 324.2678 324.2678 94096.898 94096.898 1086.4598 1086.4598 Loop time of 31.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.504 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.38 | 31.38 | 31.38 | 0.0 | 98.86 Neigh | 0.053085 | 0.053085 | 0.053085 | 0.0 | 0.17 Comm | 0.067035 | 0.067035 | 0.067035 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22179 | 0.22179 | 0.22179 | 0.0 | 0.70 Other | | 0.02017 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556190 ave 556190 max 556190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556190 Ave neighs/atom = 139.048 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29930390539, Press = 3.14650556031889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -9027.7313 -9027.7313 -9195.349 -9195.349 324.2678 324.2678 94096.898 94096.898 1086.4598 1086.4598 392000 -9028.3864 -9028.3864 -9197.5512 -9197.5512 327.26073 327.26073 94064.713 94064.713 25.085543 25.085543 Loop time of 31.3515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.896 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.976 | 30.976 | 30.976 | 0.0 | 98.80 Neigh | 0.053991 | 0.053991 | 0.053991 | 0.0 | 0.17 Comm | 0.077889 | 0.077889 | 0.077889 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.65 Other | | 0.04051 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556546 ave 556546 max 556546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556546 Ave neighs/atom = 139.137 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.30140267698, Press = 3.12067644792691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -9028.3864 -9028.3864 -9197.5512 -9197.5512 327.26073 327.26073 94064.713 94064.713 25.085543 25.085543 393000 -9028.4009 -9028.4009 -9199.9321 -9199.9321 331.83877 331.83877 94044.769 94044.769 -955.10954 -955.10954 Loop time of 30.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.548 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 98.92 Neigh | 0.03818 | 0.03818 | 0.03818 | 0.0 | 0.12 Comm | 0.047505 | 0.047505 | 0.047505 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20398 | 0.20398 | 0.20398 | 0.0 | 0.66 Other | | 0.04084 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556592 ave 556592 max 556592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556592 Ave neighs/atom = 139.148 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.301327646129, Press = 3.14067438033795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -9028.4009 -9028.4009 -9199.9321 -9199.9321 331.83877 331.83877 94044.769 94044.769 -955.10954 -955.10954 394000 -9029.1807 -9029.1807 -9202.9357 -9202.9357 336.14083 336.14083 94144.432 94144.432 646.54971 646.54971 Loop time of 29.7057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.252 hours/ns, 33.664 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.475 | 29.475 | 29.475 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047342 | 0.047342 | 0.047342 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.55 Other | | 0.02068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556246 ave 556246 max 556246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556246 Ave neighs/atom = 139.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300408581313, Press = 3.19496627021196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -9029.1807 -9029.1807 -9202.9357 -9202.9357 336.14083 336.14083 94144.432 94144.432 646.54971 646.54971 395000 -9026.4978 -9026.4978 -9199.7831 -9199.7831 335.23217 335.23217 94114.67 94114.67 -1502.0172 -1502.0172 Loop time of 30.8416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.567 hours/ns, 32.424 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.457 | 30.457 | 30.457 | 0.0 | 98.75 Neigh | 0.05294 | 0.05294 | 0.05294 | 0.0 | 0.17 Comm | 0.068064 | 0.068064 | 0.068064 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22326 | 0.22326 | 0.22326 | 0.0 | 0.72 Other | | 0.04059 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555736 ave 555736 max 555736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555736 Ave neighs/atom = 138.934 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297531516897, Press = 3.16256927383449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -9026.4978 -9026.4978 -9199.7831 -9199.7831 335.23217 335.23217 94114.67 94114.67 -1502.0172 -1502.0172 396000 -9030.7782 -9030.7782 -9203.4009 -9203.4009 333.95019 333.95019 94077.907 94077.907 1340.8497 1340.8497 Loop time of 29.431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.978 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.201 | 29.201 | 29.201 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046623 | 0.046623 | 0.046623 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 0.55 Other | | 0.0207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555900 ave 555900 max 555900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555900 Ave neighs/atom = 138.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297267539388, Press = 3.13791175706858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -9030.7782 -9030.7782 -9203.4009 -9203.4009 333.95019 333.95019 94077.907 94077.907 1340.8497 1340.8497 397000 -9031.2278 -9031.2278 -9204.2467 -9204.2467 334.7167 334.7167 94137.923 94137.923 -2745.2353 -2745.2353 Loop time of 29.7388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.626 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.41 | 29.41 | 29.41 | 0.0 | 98.89 Neigh | 0.016929 | 0.016929 | 0.016929 | 0.0 | 0.06 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.62 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556336 ave 556336 max 556336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556336 Ave neighs/atom = 139.084 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.30254172481, Press = 3.03837933883584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -9031.2278 -9031.2278 -9204.2467 -9204.2467 334.7167 334.7167 94137.923 94137.923 -2745.2353 -2745.2353 398000 -9027.0051 -9027.0051 -9200.5372 -9200.5372 335.70953 335.70953 94151.444 94151.444 2996.216 2996.216 Loop time of 28.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.547 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.595 | 28.595 | 28.595 | 0.0 | 98.79 Neigh | 0.018821 | 0.018821 | 0.018821 | 0.0 | 0.07 Comm | 0.047284 | 0.047284 | 0.047284 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24356 | 0.24356 | 0.24356 | 0.0 | 0.84 Other | | 0.04066 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556024 ave 556024 max 556024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556024 Ave neighs/atom = 139.006 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.300907398746, Press = 3.10833247315973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -9027.0051 -9027.0051 -9200.5372 -9200.5372 335.70953 335.70953 94151.444 94151.444 2996.216 2996.216 399000 -9031.6606 -9031.6606 -9204.019 -9204.019 333.43896 333.43896 94139.466 94139.466 -2097.9024 -2097.9024 Loop time of 32.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.941 hours/ns, 31.067 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.841 | 31.841 | 31.841 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047024 | 0.047024 | 0.047024 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2797 | 0.2797 | 0.2797 | 0.0 | 0.87 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555628 ave 555628 max 555628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555628 Ave neighs/atom = 138.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299954113064, Press = 3.03062295586213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -9031.6606 -9031.6606 -9204.019 -9204.019 333.43896 333.43896 94139.466 94139.466 -2097.9024 -2097.9024 400000 -9027.917 -9027.917 -9201.6481 -9201.6481 336.09455 336.09455 94138.679 94138.679 -1499.5962 -1499.5962 Loop time of 31.2397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.766 ns/day, 8.678 hours/ns, 32.011 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.911 | 30.911 | 30.911 | 0.0 | 98.95 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.06 Comm | 0.066878 | 0.066878 | 0.066878 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20266 | 0.20266 | 0.20266 | 0.0 | 0.65 Other | | 0.04054 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556352 ave 556352 max 556352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556352 Ave neighs/atom = 139.088 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.298120480268, Press = 3.05527348703842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -9027.917 -9027.917 -9201.6481 -9201.6481 336.09455 336.09455 94138.679 94138.679 -1499.5962 -1499.5962 401000 -9031.7012 -9031.7012 -9202.4042 -9202.4042 330.23661 330.23661 94194.046 94194.046 -1884.3591 -1884.3591 Loop time of 29.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.227 hours/ns, 33.763 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.291 | 29.291 | 29.291 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.202 | 0.202 | 0.202 | 0.0 | 0.68 Other | | 0.02077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555730 ave 555730 max 555730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555730 Ave neighs/atom = 138.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296538129138, Press = 3.07487115559288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -9031.7012 -9031.7012 -9202.4042 -9202.4042 330.23661 330.23661 94194.046 94194.046 -1884.3591 -1884.3591 402000 -9033.9127 -9033.9127 -9203.365 -9203.365 327.81693 327.81693 94064.846 94064.846 3927.7215 3927.7215 Loop time of 28.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 3.060 ns/day, 7.844 hours/ns, 35.415 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.956 | 27.956 | 27.956 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077126 | 0.077126 | 0.077126 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18298 | 0.18298 | 0.18298 | 0.0 | 0.65 Other | | 0.02072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555782 ave 555782 max 555782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555782 Ave neighs/atom = 138.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.293945454729, Press = 3.06710017230329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -9033.9127 -9033.9127 -9203.365 -9203.365 327.81693 327.81693 94064.846 94064.846 3927.7215 3927.7215 403000 -9027.5069 -9027.5069 -9203.762 -9203.762 340.97745 340.97745 94140.415 94140.415 679.56877 679.56877 Loop time of 30.6157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.504 hours/ns, 32.663 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.304 | 30.304 | 30.304 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067499 | 0.067499 | 0.067499 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22357 | 0.22357 | 0.22357 | 0.0 | 0.73 Other | | 0.02089 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556484 ave 556484 max 556484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556484 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.290640149097, Press = 3.06588436059748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -9027.5069 -9027.5069 -9203.762 -9203.762 340.97745 340.97745 94140.415 94140.415 679.56877 679.56877 404000 -9033.3026 -9033.3026 -9207.3909 -9207.3909 336.78558 336.78558 94182.589 94182.589 3492.3876 3492.3876 Loop time of 28.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.869 hours/ns, 35.299 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.979 | 27.979 | 27.979 | 0.0 | 98.76 Neigh | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.06 Comm | 0.067461 | 0.067461 | 0.067461 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2435 | 0.2435 | 0.2435 | 0.0 | 0.86 Other | | 0.02081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555184 ave 555184 max 555184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555184 Ave neighs/atom = 138.796 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29138768159, Press = 3.09102520669901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -9033.3026 -9033.3026 -9207.3909 -9207.3909 336.78558 336.78558 94182.589 94182.589 3492.3876 3492.3876 405000 -9029.6024 -9029.6024 -9199.1817 -9199.1817 328.06262 328.06262 94109.346 94109.346 992.41386 992.41386 Loop time of 26.847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.548 | 26.548 | 26.548 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046229 | 0.046229 | 0.046229 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2324 | 0.2324 | 0.2324 | 0.0 | 0.87 Other | | 0.02052 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555474 ave 555474 max 555474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555474 Ave neighs/atom = 138.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294449181899, Press = 3.05813275073185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -9029.6024 -9029.6024 -9199.1817 -9199.1817 328.06262 328.06262 94109.346 94109.346 992.41386 992.41386 406000 -9032.4445 -9032.4445 -9206.7288 -9206.7288 337.16474 337.16474 94135.378 94135.378 3603.5123 3603.5123 Loop time of 27.6519 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.164 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.362 | 27.362 | 27.362 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067173 | 0.067173 | 0.067173 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.73 Other | | 0.0205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556056 ave 556056 max 556056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556056 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29380394747, Press = 3.05041229229246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -9032.4445 -9032.4445 -9206.7288 -9206.7288 337.16474 337.16474 94135.378 94135.378 3603.5123 3603.5123 407000 -9037.2222 -9037.2222 -9206.9702 -9206.9702 328.38901 328.38901 94174.061 94174.061 -35.109581 -35.109581 Loop time of 26.8888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.190 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.581 | 26.581 | 26.581 | 0.0 | 98.86 Neigh | 0.076493 | 0.076493 | 0.076493 | 0.0 | 0.28 Comm | 0.047371 | 0.047371 | 0.047371 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.61 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555762 ave 555762 max 555762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555762 Ave neighs/atom = 138.94 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.291332947768, Press = 3.03781790601724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -9037.2222 -9037.2222 -9206.9702 -9206.9702 328.38901 328.38901 94174.061 94174.061 -35.109581 -35.109581 408000 -9035.3308 -9035.3308 -9201.3015 -9201.3015 321.08146 321.08146 94199.68 94199.68 384.42611 384.42611 Loop time of 28.544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.929 hours/ns, 35.034 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.197 | 28.197 | 28.197 | 0.0 | 98.78 Neigh | 0.015601 | 0.015601 | 0.015601 | 0.0 | 0.05 Comm | 0.066902 | 0.066902 | 0.066902 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22362 | 0.22362 | 0.22362 | 0.0 | 0.78 Other | | 0.04078 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555728 ave 555728 max 555728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555728 Ave neighs/atom = 138.932 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.290655429413, Press = 3.02686421597527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -9035.3308 -9035.3308 -9201.3015 -9201.3015 321.08146 321.08146 94199.68 94199.68 384.42611 384.42611 409000 -9035.6638 -9035.6638 -9210.6482 -9210.6482 338.51909 338.51909 94162.577 94162.577 947.24228 947.24228 Loop time of 27.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.180 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.349 | 27.349 | 27.349 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047067 | 0.047067 | 0.047067 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2029 | 0.2029 | 0.2029 | 0.0 | 0.73 Other | | 0.04074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555410 ave 555410 max 555410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555410 Ave neighs/atom = 138.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285710914772, Press = 3.04604191512323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -9035.6638 -9035.6638 -9210.6482 -9210.6482 338.51909 338.51909 94162.577 94162.577 947.24228 947.24228 410000 -9034.3852 -9034.3852 -9204.3545 -9204.3545 328.81715 328.81715 94205.925 94205.925 -596.56671 -596.56671 Loop time of 27.8006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.722 hours/ns, 35.970 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.471 | 27.471 | 27.471 | 0.0 | 98.81 Neigh | 0.038856 | 0.038856 | 0.038856 | 0.0 | 0.14 Comm | 0.086961 | 0.086961 | 0.086961 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18293 | 0.18293 | 0.18293 | 0.0 | 0.66 Other | | 0.02067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555148 ave 555148 max 555148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555148 Ave neighs/atom = 138.787 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.281943938309, Press = 2.96650905789671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -9034.3852 -9034.3852 -9204.3545 -9204.3545 328.81715 328.81715 94205.925 94205.925 -596.56671 -596.56671 411000 -9033.3557 -9033.3557 -9203.3645 -9203.3645 328.89358 328.89358 94244.605 94244.605 1197.971 1197.971 Loop time of 25.7658 on 1 procs for 1000 steps with 4000 atoms Performance: 3.353 ns/day, 7.157 hours/ns, 38.811 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.461 | 25.461 | 25.461 | 0.0 | 98.82 Neigh | 0.038463 | 0.038463 | 0.038463 | 0.0 | 0.15 Comm | 0.083041 | 0.083041 | 0.083041 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.63 Other | | 0.02095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554536 ave 554536 max 554536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554536 Ave neighs/atom = 138.634 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.279836290085, Press = 3.08814821310097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -9033.3557 -9033.3557 -9203.3645 -9203.3645 328.89358 328.89358 94244.605 94244.605 1197.971 1197.971 412000 -9033.7514 -9033.7514 -9204.2862 -9204.2862 329.9113 329.9113 94276.156 94276.156 -2256.1033 -2256.1033 Loop time of 30.3873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.441 hours/ns, 32.908 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.019 | 30.019 | 30.019 | 0.0 | 98.79 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 0.12 Comm | 0.087153 | 0.087153 | 0.087153 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22334 | 0.22334 | 0.22334 | 0.0 | 0.73 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554834 ave 554834 max 554834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554834 Ave neighs/atom = 138.708 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.284088494334, Press = 3.00682926162985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -9033.7514 -9033.7514 -9204.2862 -9204.2862 329.9113 329.9113 94276.156 94276.156 -2256.1033 -2256.1033 413000 -9040.7728 -9040.7728 -9210.9184 -9210.9184 329.15819 329.15819 94313.233 94313.233 -692.1433 -692.1433 Loop time of 28.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 3.023 ns/day, 7.939 hours/ns, 34.988 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.331 | 28.331 | 28.331 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066745 | 0.066745 | 0.066745 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.57 Other | | 0.02064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555064 ave 555064 max 555064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555064 Ave neighs/atom = 138.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280954466003, Press = 2.98241231888929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -9040.7728 -9040.7728 -9210.9184 -9210.9184 329.15819 329.15819 94313.233 94313.233 -692.1433 -692.1433 414000 -9035.5588 -9035.5588 -9207.144 -9207.144 331.94326 331.94326 94296.977 94296.977 -2019.342 -2019.342 Loop time of 28.3021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.333 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.985 | 27.985 | 27.985 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097286 | 0.097286 | 0.097286 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18942 | 0.18942 | 0.18942 | 0.0 | 0.67 Other | | 0.03062 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554610 ave 554610 max 554610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554610 Ave neighs/atom = 138.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.279912933322, Press = 3.00321595668231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -9035.5588 -9035.5588 -9207.144 -9207.144 331.94326 331.94326 94296.977 94296.977 -2019.342 -2019.342 415000 -9042.1979 -9042.1979 -9213.8273 -9213.8273 332.02871 332.02871 94308.036 94308.036 -2.2241746 -2.2241746 Loop time of 36.1165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.392 ns/day, 10.032 hours/ns, 27.688 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.657 | 35.657 | 35.657 | 0.0 | 98.73 Neigh | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.11 Comm | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 0.67 Other | | 0.04058 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554718 ave 554718 max 554718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554718 Ave neighs/atom = 138.679 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.279256282469, Press = 2.93120633883979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -9042.1979 -9042.1979 -9213.8273 -9213.8273 332.02871 332.02871 94308.036 94308.036 -2.2241746 -2.2241746 416000 -9036.4755 -9036.4755 -9209.9683 -9209.9683 335.63346 335.63346 94366.817 94366.817 209.06491 209.06491 Loop time of 39.4498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.190 ns/day, 10.958 hours/ns, 25.349 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.958 | 38.958 | 38.958 | 0.0 | 98.75 Neigh | 0.038472 | 0.038472 | 0.038472 | 0.0 | 0.10 Comm | 0.087262 | 0.087262 | 0.087262 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3453 | 0.3453 | 0.3453 | 0.0 | 0.88 Other | | 0.02082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554332 ave 554332 max 554332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554332 Ave neighs/atom = 138.583 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.274524913721, Press = 2.95135328753032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -9036.4755 -9036.4755 -9209.9683 -9209.9683 335.63346 335.63346 94366.817 94366.817 209.06491 209.06491 417000 -9036.3399 -9036.3399 -9210.3977 -9210.3977 336.7265 336.7265 94489.554 94489.554 -4549.6265 -4549.6265 Loop time of 38.6542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.737 hours/ns, 25.870 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.102 | 38.102 | 38.102 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32412 | 0.32412 | 0.32412 | 0.0 | 0.84 Other | | 0.1008 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554446 ave 554446 max 554446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554446 Ave neighs/atom = 138.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.270593755615, Press = 2.99100614418346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -9036.3399 -9036.3399 -9210.3977 -9210.3977 336.7265 336.7265 94489.554 94489.554 -4549.6265 -4549.6265 418000 -9039.8927 -9039.8927 -9211.9656 -9211.9656 332.88656 332.88656 94460.638 94460.638 -2040.9491 -2040.9491 Loop time of 36.1341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.391 ns/day, 10.037 hours/ns, 27.675 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.776 | 35.776 | 35.776 | 0.0 | 99.01 Neigh | 0.017816 | 0.017816 | 0.017816 | 0.0 | 0.05 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.51 Other | | 0.05042 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553730 ave 553730 max 553730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553730 Ave neighs/atom = 138.433 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271638516538, Press = 3.02808654600991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -9039.8927 -9039.8927 -9211.9656 -9211.9656 332.88656 332.88656 94460.638 94460.638 -2040.9491 -2040.9491 419000 -9034.1916 -9034.1916 -9209.3142 -9209.3142 338.78658 338.78658 94381.973 94381.973 90.023503 90.023503 Loop time of 38.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.803 hours/ns, 25.712 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.432 | 38.432 | 38.432 | 0.0 | 98.81 Neigh | 0.047906 | 0.047906 | 0.047906 | 0.0 | 0.12 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.33 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 0.58 Other | | 0.0613 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553820 ave 553820 max 553820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553820 Ave neighs/atom = 138.455 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.273874115179, Press = 2.99721324201342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -9034.1916 -9034.1916 -9209.3142 -9209.3142 338.78658 338.78658 94381.973 94381.973 90.023503 90.023503 420000 -9042.7288 -9042.7288 -9212.769 -9212.769 328.95426 328.95426 94466.69 94466.69 2194.1447 2194.1447 Loop time of 34.9274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.436 | 34.436 | 34.436 | 0.0 | 98.59 Neigh | 0.056937 | 0.056937 | 0.056937 | 0.0 | 0.16 Comm | 0.088107 | 0.088107 | 0.088107 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30496 | 0.30496 | 0.30496 | 0.0 | 0.87 Other | | 0.04095 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553478 ave 553478 max 553478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553478 Ave neighs/atom = 138.369 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276114428164, Press = 2.89800724425557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -9042.7288 -9042.7288 -9212.769 -9212.769 328.95426 328.95426 94466.69 94466.69 2194.1447 2194.1447 421000 -9040.1185 -9040.1185 -9212.2735 -9212.2735 333.04555 333.04555 94433.655 94433.655 -992.52945 -992.52945 Loop time of 37.1618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.323 hours/ns, 26.909 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.748 | 36.748 | 36.748 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28517 | 0.28517 | 0.28517 | 0.0 | 0.77 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553706 ave 553706 max 553706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553706 Ave neighs/atom = 138.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.281711249131, Press = 2.97981991868274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -9040.1185 -9040.1185 -9212.2735 -9212.2735 333.04555 333.04555 94433.655 94433.655 -992.52945 -992.52945 422000 -9040.0952 -9040.0952 -9215.1322 -9215.1322 338.6209 338.6209 94386.439 94386.439 1238.7231 1238.7231 Loop time of 36.7619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.202 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.34 | 36.34 | 36.34 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067368 | 0.067368 | 0.067368 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29393 | 0.29393 | 0.29393 | 0.0 | 0.80 Other | | 0.06088 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554102 ave 554102 max 554102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554102 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.283325165397, Press = 2.91453554053854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -9040.0952 -9040.0952 -9215.1322 -9215.1322 338.6209 338.6209 94386.439 94386.439 1238.7231 1238.7231 423000 -9046.6297 -9046.6297 -9220.3293 -9220.3293 336.03365 336.03365 94496.716 94496.716 1027.3825 1027.3825 Loop time of 37.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.367 hours/ns, 26.794 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.964 | 36.964 | 36.964 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082666 | 0.082666 | 0.082666 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25314 | 0.25314 | 0.25314 | 0.0 | 0.68 Other | | 0.02154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554464 ave 554464 max 554464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554464 Ave neighs/atom = 138.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285320239413, Press = 2.90892179354766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -9046.6297 -9046.6297 -9220.3293 -9220.3293 336.03365 336.03365 94496.716 94496.716 1027.3825 1027.3825 424000 -9044.8975 -9044.8975 -9216.6281 -9216.6281 332.2244 332.2244 94395.015 94395.015 -253.09944 -253.09944 Loop time of 37.9245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.368 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.491 | 37.491 | 37.491 | 0.0 | 98.86 Neigh | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.10 Comm | 0.066535 | 0.066535 | 0.066535 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28442 | 0.28442 | 0.28442 | 0.0 | 0.75 Other | | 0.04389 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553466 ave 553466 max 553466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553466 Ave neighs/atom = 138.367 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28605003739, Press = 2.8595776764691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -9044.8975 -9044.8975 -9216.6281 -9216.6281 332.2244 332.2244 94395.015 94395.015 -253.09944 -253.09944 425000 -9045.2525 -9045.2525 -9217.3406 -9217.3406 332.91608 332.91608 94512.631 94512.631 362.2066 362.2066 Loop time of 36.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.275 hours/ns, 27.035 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.588 | 36.588 | 36.588 | 0.0 | 98.92 Neigh | 0.077088 | 0.077088 | 0.077088 | 0.0 | 0.21 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22453 | 0.22453 | 0.22453 | 0.0 | 0.61 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553622 ave 553622 max 553622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553622 Ave neighs/atom = 138.405 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285351127889, Press = 2.885676617103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -9045.2525 -9045.2525 -9217.3406 -9217.3406 332.91608 332.91608 94512.631 94512.631 362.2066 362.2066 426000 -9044.8371 -9044.8371 -9216.11 -9216.11 331.33912 331.33912 94519.993 94519.993 201.88721 201.88721 Loop time of 38.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.740 hours/ns, 25.863 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.274 | 38.274 | 38.274 | 0.0 | 98.99 Neigh | 0.018678 | 0.018678 | 0.018678 | 0.0 | 0.05 Comm | 0.067014 | 0.067014 | 0.067014 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28583 | 0.28583 | 0.28583 | 0.0 | 0.74 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553500 ave 553500 max 553500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553500 Ave neighs/atom = 138.375 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.289463954427, Press = 2.9298354726073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -9044.8371 -9044.8371 -9216.11 -9216.11 331.33912 331.33912 94519.993 94519.993 201.88721 201.88721 427000 -9043.6509 -9043.6509 -9216.3107 -9216.3107 334.02226 334.02226 94629.147 94629.147 -1904.8285 -1904.8285 Loop time of 36.9755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.045 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.394 | 36.394 | 36.394 | 0.0 | 98.43 Neigh | 0.03812 | 0.03812 | 0.03812 | 0.0 | 0.10 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3754 | 0.3754 | 0.3754 | 0.0 | 1.02 Other | | 0.02064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553786 ave 553786 max 553786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553786 Ave neighs/atom = 138.446 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.290904736652, Press = 2.92850876190527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -9043.6509 -9043.6509 -9216.3107 -9216.3107 334.02226 334.02226 94629.147 94629.147 -1904.8285 -1904.8285 428000 -9048.9503 -9048.9503 -9221.3078 -9221.3078 333.43723 333.43723 94539.315 94539.315 74.35244 74.35244 Loop time of 36.5105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.389 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.239 | 36.239 | 36.239 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047171 | 0.047171 | 0.047171 | 0.0 | 0.13 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.56 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552792 ave 552792 max 552792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552792 Ave neighs/atom = 138.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294856405843, Press = 2.91714017730536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -9048.9503 -9048.9503 -9221.3078 -9221.3078 333.43723 333.43723 94539.315 94539.315 74.35244 74.35244 429000 -9043.9187 -9043.9187 -9219.8863 -9219.8863 340.42127 340.42127 94541.36 94541.36 87.675508 87.675508 Loop time of 35.6612 on 1 procs for 1000 steps with 4000 atoms Performance: 2.423 ns/day, 9.906 hours/ns, 28.042 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.249 | 35.249 | 35.249 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22255 | 0.22255 | 0.22255 | 0.0 | 0.62 Other | | 0.08087 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553420 ave 553420 max 553420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553420 Ave neighs/atom = 138.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292425080027, Press = 2.89025962464895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -9043.9187 -9043.9187 -9219.8863 -9219.8863 340.42127 340.42127 94541.36 94541.36 87.675508 87.675508 430000 -9053.0226 -9053.0226 -9225.4102 -9225.4102 333.49547 333.49547 94552.071 94552.071 2453.6755 2453.6755 Loop time of 36.2311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.064 hours/ns, 27.601 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.858 | 35.858 | 35.858 | 0.0 | 98.97 Neigh | 0.038881 | 0.038881 | 0.038881 | 0.0 | 0.11 Comm | 0.068028 | 0.068028 | 0.068028 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24483 | 0.24483 | 0.24483 | 0.0 | 0.68 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553268 ave 553268 max 553268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553268 Ave neighs/atom = 138.317 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28785699142, Press = 2.86469009803293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -9053.0226 -9053.0226 -9225.4102 -9225.4102 333.49547 333.49547 94552.071 94552.071 2453.6755 2453.6755 431000 -9046.6215 -9046.6215 -9219.3058 -9219.3058 334.06952 334.06952 94545.15 94545.15 559.84906 559.84906 Loop time of 34.7029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.640 hours/ns, 28.816 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.342 | 34.342 | 34.342 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06713 | 0.06713 | 0.06713 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27302 | 0.27302 | 0.27302 | 0.0 | 0.79 Other | | 0.02055 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553772 ave 553772 max 553772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553772 Ave neighs/atom = 138.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.285458422778, Press = 2.85077948619892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -9046.6215 -9046.6215 -9219.3058 -9219.3058 334.06952 334.06952 94545.15 94545.15 559.84906 559.84906 432000 -9050.6101 -9050.6101 -9221.7592 -9221.7592 331.0997 331.0997 94492.92 94492.92 -1835.7501 -1835.7501 Loop time of 31.5295 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.716 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.235 | 31.235 | 31.235 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06766 | 0.06766 | 0.06766 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20561 | 0.20561 | 0.20561 | 0.0 | 0.65 Other | | 0.02085 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553548 ave 553548 max 553548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553548 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280627742061, Press = 2.79401777675683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -9050.6101 -9050.6101 -9221.7592 -9221.7592 331.0997 331.0997 94492.92 94492.92 -1835.7501 -1835.7501 433000 -9048.0313 -9048.0313 -9220.5187 -9220.5187 333.68858 333.68858 94490.292 94490.292 3322.7289 3322.7289 Loop time of 35.027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.730 hours/ns, 28.549 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.676 | 34.676 | 34.676 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066747 | 0.066747 | 0.066747 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24281 | 0.24281 | 0.24281 | 0.0 | 0.69 Other | | 0.0419 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553502 ave 553502 max 553502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553502 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.278929956892, Press = 2.87326863342325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -9048.0313 -9048.0313 -9220.5187 -9220.5187 333.68858 333.68858 94490.292 94490.292 3322.7289 3322.7289 434000 -9054.2832 -9054.2832 -9222.9514 -9222.9514 326.29995 326.29995 94614.625 94614.625 -208.73804 -208.73804 Loop time of 34.19 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.248 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.799 | 33.799 | 33.799 | 0.0 | 98.86 Neigh | 0.038414 | 0.038414 | 0.038414 | 0.0 | 0.11 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22378 | 0.22378 | 0.22378 | 0.0 | 0.65 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553008 ave 553008 max 553008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553008 Ave neighs/atom = 138.252 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.272356372299, Press = 2.82984700409842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -9054.2832 -9054.2832 -9222.9514 -9222.9514 326.29995 326.29995 94614.625 94614.625 -208.73804 -208.73804 435000 -9048.0256 -9048.0256 -9219.9841 -9219.9841 332.66535 332.66535 94589.826 94589.826 -3640.9801 -3640.9801 Loop time of 31.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.346 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.63 | 31.63 | 31.63 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04739 | 0.04739 | 0.04739 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20359 | 0.20359 | 0.20359 | 0.0 | 0.64 Other | | 0.02065 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552774 ave 552774 max 552774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552774 Ave neighs/atom = 138.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271013444577, Press = 2.81377805938674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -9048.0256 -9048.0256 -9219.9841 -9219.9841 332.66535 332.66535 94589.826 94589.826 -3640.9801 -3640.9801 436000 -9051.2403 -9051.2403 -9220.8867 -9220.8867 328.19249 328.19249 94547.511 94547.511 -1479.9746 -1479.9746 Loop time of 33.5755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.327 hours/ns, 29.784 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.173 | 33.173 | 33.173 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08741 | 0.08741 | 0.08741 | 0.0 | 0.26 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.29432 | 0.29432 | 0.29432 | 0.0 | 0.88 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552998 ave 552998 max 552998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552998 Ave neighs/atom = 138.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.265937923876, Press = 2.82889489130793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -9051.2403 -9051.2403 -9220.8867 -9220.8867 328.19249 328.19249 94547.511 94547.511 -1479.9746 -1479.9746 437000 -9044.2145 -9044.2145 -9215.7625 -9215.7625 331.87119 331.87119 94548.252 94548.252 -244.12647 -244.12647 Loop time of 35.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.730 hours/ns, 28.550 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.636 | 34.636 | 34.636 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26363 | 0.26363 | 0.26363 | 0.0 | 0.75 Other | | 0.02051 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553522 ave 553522 max 553522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553522 Ave neighs/atom = 138.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.265401069403, Press = 2.86510334599901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -9044.2145 -9044.2145 -9215.7625 -9215.7625 331.87119 331.87119 94548.252 94548.252 -244.12647 -244.12647 438000 -9050.0635 -9050.0635 -9220.2124 -9220.2124 329.16441 329.16441 94613.08 94613.08 1153.185 1153.185 Loop time of 34.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.643 hours/ns, 28.806 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.323 | 34.323 | 34.323 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087195 | 0.087195 | 0.087195 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2639 | 0.2639 | 0.2639 | 0.0 | 0.76 Other | | 0.04085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553408 ave 553408 max 553408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553408 Ave neighs/atom = 138.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.268157277039, Press = 2.84876106758461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -9050.0635 -9050.0635 -9220.2124 -9220.2124 329.16441 329.16441 94613.08 94613.08 1153.185 1153.185 439000 -9044.8153 -9044.8153 -9218.256 -9218.256 335.53267 335.53267 94567.325 94567.325 1774.1571 1774.1571 Loop time of 36.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.366 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 98.93 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 0.05 Comm | 0.087445 | 0.087445 | 0.087445 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26473 | 0.26473 | 0.26473 | 0.0 | 0.72 Other | | 0.02072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553188 ave 553188 max 553188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553188 Ave neighs/atom = 138.297 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271352266845, Press = 2.80989018384184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -9044.8153 -9044.8153 -9218.256 -9218.256 335.53267 335.53267 94567.325 94567.325 1774.1571 1774.1571 440000 -9049.8908 -9049.8908 -9221.7146 -9221.7146 332.40467 332.40467 94546.175 94546.175 1732.2132 1732.2132 Loop time of 35.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.834 hours/ns, 28.247 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.009 | 35.009 | 35.009 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08756 | 0.08756 | 0.08756 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.75 Other | | 0.04106 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553304 ave 553304 max 553304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553304 Ave neighs/atom = 138.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.268801496927, Press = 2.86402929428049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -9049.8908 -9049.8908 -9221.7146 -9221.7146 332.40467 332.40467 94546.175 94546.175 1732.2132 1732.2132 441000 -9053.3787 -9053.3787 -9226.57 -9226.57 335.05018 335.05018 94561.983 94561.983 2380.0534 2380.0534 Loop time of 34.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.031 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.093 | 34.093 | 34.093 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047583 | 0.047583 | 0.047583 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24399 | 0.24399 | 0.24399 | 0.0 | 0.71 Other | | 0.06086 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553302 ave 553302 max 553302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553302 Ave neighs/atom = 138.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.267087263458, Press = 2.77540684079331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -9053.3787 -9053.3787 -9226.57 -9226.57 335.05018 335.05018 94561.983 94561.983 2380.0534 2380.0534 442000 -9049.9293 -9049.9293 -9223.1083 -9223.1083 335.02658 335.02658 94552.723 94552.723 -1674.9083 -1674.9083 Loop time of 31.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.714 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.249 | 31.249 | 31.249 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087323 | 0.087323 | 0.087323 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.55 Other | | 0.02091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553218 ave 553218 max 553218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553218 Ave neighs/atom = 138.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.264471512052, Press = 2.7506365005398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -9049.9293 -9049.9293 -9223.1083 -9223.1083 335.02658 335.02658 94552.723 94552.723 -1674.9083 -1674.9083 443000 -9052.6779 -9052.6779 -9225.9207 -9225.9207 335.15001 335.15001 94568.9 94568.9 -1520.0131 -1520.0131 Loop time of 34.9755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.591 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.601 | 34.601 | 34.601 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24594 | 0.24594 | 0.24594 | 0.0 | 0.70 Other | | 0.02085 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553580 ave 553580 max 553580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553580 Ave neighs/atom = 138.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.269582114665, Press = 2.75911702312838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -9052.6779 -9052.6779 -9225.9207 -9225.9207 335.15001 335.15001 94568.9 94568.9 -1520.0131 -1520.0131 444000 -9048.6015 -9048.6015 -9219.3348 -9219.3348 330.29512 330.29512 94590.802 94590.802 -1231.4037 -1231.4037 Loop time of 37.0794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.300 hours/ns, 26.969 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.768 | 36.768 | 36.768 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067235 | 0.067235 | 0.067235 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20291 | 0.20291 | 0.20291 | 0.0 | 0.55 Other | | 0.04076 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553106 ave 553106 max 553106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553106 Ave neighs/atom = 138.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.267748496124, Press = 2.72717028576407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -9048.6015 -9048.6015 -9219.3348 -9219.3348 330.29512 330.29512 94590.802 94590.802 -1231.4037 -1231.4037 445000 -9055.4585 -9055.4585 -9225.8137 -9225.8137 329.56369 329.56369 94600.976 94600.976 611.57344 611.57344 Loop time of 33.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.422 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.486 | 33.486 | 33.486 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31367 | 0.31367 | 0.31367 | 0.0 | 0.92 Other | | 0.04083 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552900 ave 552900 max 552900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552900 Ave neighs/atom = 138.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263140478199, Press = 2.75152611534985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -9055.4585 -9055.4585 -9225.8137 -9225.8137 329.56369 329.56369 94600.976 94600.976 611.57344 611.57344 446000 -9049.358 -9049.358 -9223.3957 -9223.3957 336.68757 336.68757 94518.539 94518.539 1589.2496 1589.2496 Loop time of 37.2003 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.882 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.72 | 36.72 | 36.72 | 0.0 | 98.71 Neigh | 0.036528 | 0.036528 | 0.036528 | 0.0 | 0.10 Comm | 0.087143 | 0.087143 | 0.087143 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31539 | 0.31539 | 0.31539 | 0.0 | 0.85 Other | | 0.04077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553470 ave 553470 max 553470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553470 Ave neighs/atom = 138.368 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.260315092964, Press = 2.79780878809192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -9049.358 -9049.358 -9223.3957 -9223.3957 336.68757 336.68757 94518.539 94518.539 1589.2496 1589.2496 447000 -9054.8021 -9054.8021 -9228.5186 -9228.5186 336.06623 336.06623 94545.596 94545.596 -2391.4982 -2391.4982 Loop time of 34.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.560 hours/ns, 29.057 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.022 | 34.022 | 34.022 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087645 | 0.087645 | 0.087645 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2839 | 0.2839 | 0.2839 | 0.0 | 0.82 Other | | 0.02091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553706 ave 553706 max 553706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553706 Ave neighs/atom = 138.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255385787187, Press = 2.75232956521545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -9054.8021 -9054.8021 -9228.5186 -9228.5186 336.06623 336.06623 94545.596 94545.596 -2391.4982 -2391.4982 448000 -9053.5094 -9053.5094 -9224.0105 -9224.0105 329.84578 329.84578 94557.511 94557.511 -1587.118 -1587.118 Loop time of 43.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.973 hours/ns, 23.200 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.651 | 42.651 | 42.651 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2834 | 0.2834 | 0.2834 | 0.0 | 0.66 Other | | 0.02075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553476 ave 553476 max 553476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553476 Ave neighs/atom = 138.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255347850665, Press = 2.69265548712445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -9053.5094 -9053.5094 -9224.0105 -9224.0105 329.84578 329.84578 94557.511 94557.511 -1587.118 -1587.118 449000 -9055.549 -9055.549 -9227.4138 -9227.4138 332.48405 332.48405 94502.257 94502.257 2041.0409 2041.0409 Loop time of 40.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.460 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.543 | 40.543 | 40.543 | 0.0 | 99.17 Neigh | 0.028604 | 0.028604 | 0.028604 | 0.0 | 0.07 Comm | 0.047424 | 0.047424 | 0.047424 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24404 | 0.24404 | 0.24404 | 0.0 | 0.60 Other | | 0.02061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553836 ave 553836 max 553836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553836 Ave neighs/atom = 138.459 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255465930639, Press = 2.76067814536125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -9055.549 -9055.549 -9227.4138 -9227.4138 332.48405 332.48405 94502.257 94502.257 2041.0409 2041.0409 450000 -9048.4251 -9048.4251 -9223.6811 -9223.6811 339.04454 339.04454 94539.39 94539.39 18.919301 18.919301 Loop time of 42.906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.918 hours/ns, 23.307 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.421 | 42.421 | 42.421 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3112 | 0.3112 | 0.3112 | 0.0 | 0.73 Other | | 0.02116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553804 ave 553804 max 553804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553804 Ave neighs/atom = 138.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252457307321, Press = 2.79826741276092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -9048.4251 -9048.4251 -9223.6811 -9223.6811 339.04454 339.04454 94539.39 94539.39 18.919301 18.919301 451000 -9059.7779 -9059.7779 -9225.5164 -9225.5164 320.63225 320.63225 94537.059 94537.059 2541.968 2541.968 Loop time of 39.7948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.129 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.343 | 39.343 | 39.343 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047382 | 0.047382 | 0.047382 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36339 | 0.36339 | 0.36339 | 0.0 | 0.91 Other | | 0.04071 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553658 ave 553658 max 553658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553658 Ave neighs/atom = 138.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.248033164428, Press = 2.72096619673416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -9059.7779 -9059.7779 -9225.5164 -9225.5164 320.63225 320.63225 94537.059 94537.059 2541.968 2541.968 452000 -9047.2284 -9047.2284 -9221.7841 -9221.7841 337.68992 337.68992 94478.727 94478.727 735.45328 735.45328 Loop time of 36.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.393 ns/day, 10.030 hours/ns, 27.694 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.816 | 35.816 | 35.816 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047496 | 0.047496 | 0.047496 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2244 | 0.2244 | 0.2244 | 0.0 | 0.62 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553430 ave 553430 max 553430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553430 Ave neighs/atom = 138.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246384808185, Press = 2.72536056620531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -9047.2284 -9047.2284 -9221.7841 -9221.7841 337.68992 337.68992 94478.727 94478.727 735.45328 735.45328 453000 -9049.9444 -9049.9444 -9223.5036 -9223.5036 335.76202 335.76202 94525.852 94525.852 859.00575 859.00575 Loop time of 32.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.920 hours/ns, 31.140 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.699 | 31.699 | 31.699 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26492 | 0.26492 | 0.26492 | 0.0 | 0.82 Other | | 0.04088 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554192 ave 554192 max 554192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554192 Ave neighs/atom = 138.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246829857382, Press = 2.69245980177045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -9049.9444 -9049.9444 -9223.5036 -9223.5036 335.76202 335.76202 94525.852 94525.852 859.00575 859.00575 454000 -9048.5198 -9048.5198 -9220.0566 -9220.0566 331.84971 331.84971 94593.185 94593.185 907.277 907.277 Loop time of 35.4843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.435 ns/day, 9.857 hours/ns, 28.181 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.018 | 35.018 | 35.018 | 0.0 | 98.69 Neigh | 0.034916 | 0.034916 | 0.034916 | 0.0 | 0.10 Comm | 0.067395 | 0.067395 | 0.067395 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34332 | 0.34332 | 0.34332 | 0.0 | 0.97 Other | | 0.02064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553092 ave 553092 max 553092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553092 Ave neighs/atom = 138.273 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.245344713701, Press = 2.67940088122092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -9048.5198 -9048.5198 -9220.0566 -9220.0566 331.84971 331.84971 94593.185 94593.185 907.277 907.277 455000 -9047.7198 -9047.7198 -9223.9755 -9223.9755 340.97854 340.97854 94547.368 94547.368 563.09359 563.09359 Loop time of 30.8495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.415 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.512 | 30.512 | 30.512 | 0.0 | 98.90 Neigh | 0.038681 | 0.038681 | 0.038681 | 0.0 | 0.13 Comm | 0.06799 | 0.06799 | 0.06799 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.68 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553528 ave 553528 max 553528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553528 Ave neighs/atom = 138.382 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2475605725, Press = 2.74341471011342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -9047.7198 -9047.7198 -9223.9755 -9223.9755 340.97854 340.97854 94547.368 94547.368 563.09359 563.09359 456000 -9053.0261 -9053.0261 -9227.5142 -9227.5142 337.55899 337.55899 94520.214 94520.214 962.90397 962.90397 Loop time of 30.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.409 hours/ns, 33.033 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.941 | 29.941 | 29.941 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067572 | 0.067572 | 0.067572 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24331 | 0.24331 | 0.24331 | 0.0 | 0.80 Other | | 0.02072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553658 ave 553658 max 553658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553658 Ave neighs/atom = 138.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250216868578, Press = 2.6432661087946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -9053.0261 -9053.0261 -9227.5142 -9227.5142 337.55899 337.55899 94520.214 94520.214 962.90397 962.90397 457000 -9047.7569 -9047.7569 -9221.5928 -9221.5928 336.29728 336.29728 94590.546 94590.546 4060.688 4060.688 Loop time of 31.0452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.624 hours/ns, 32.211 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.707 | 30.707 | 30.707 | 0.0 | 98.91 Neigh | 0.037697 | 0.037697 | 0.037697 | 0.0 | 0.12 Comm | 0.067366 | 0.067366 | 0.067366 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21274 | 0.21274 | 0.21274 | 0.0 | 0.69 Other | | 0.02044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553108 ave 553108 max 553108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553108 Ave neighs/atom = 138.277 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251219094728, Press = 2.70646243981072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -9047.7569 -9047.7569 -9221.5928 -9221.5928 336.29728 336.29728 94590.546 94590.546 4060.688 4060.688 458000 -9053.0128 -9053.0128 -9227.7905 -9227.7905 338.11947 338.11947 94687.196 94687.196 -2849.0911 -2849.0911 Loop time of 31.6314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.614 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.238 | 31.238 | 31.238 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26571 | 0.26571 | 0.26571 | 0.0 | 0.84 Other | | 0.02088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552898 ave 552898 max 552898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552898 Ave neighs/atom = 138.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25279966642, Press = 2.62579906965976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -9053.0128 -9053.0128 -9227.7905 -9227.7905 338.11947 338.11947 94687.196 94687.196 -2849.0911 -2849.0911 459000 -9062.153 -9062.153 -9230.6768 -9230.6768 326.02068 326.02068 94620.368 94620.368 -1214.1234 -1214.1234 Loop time of 30.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.810 ns/day, 8.540 hours/ns, 32.526 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 98.86 Neigh | 0.037807 | 0.037807 | 0.037807 | 0.0 | 0.12 Comm | 0.048345 | 0.048345 | 0.048345 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.79 Other | | 0.02052 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553396 ave 553396 max 553396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553396 Ave neighs/atom = 138.349 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250862578632, Press = 2.70102635739847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -9062.153 -9062.153 -9230.6768 -9230.6768 326.02068 326.02068 94620.368 94620.368 -1214.1234 -1214.1234 460000 -9052.5815 -9052.5815 -9223.8257 -9223.8257 331.28344 331.28344 94675.394 94675.394 -412.59159 -412.59159 Loop time of 31.4167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.830 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.149 | 31.149 | 31.149 | 0.0 | 99.15 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 0.12 Comm | 0.04751 | 0.04751 | 0.04751 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.52 Other | | 0.02059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553136 ave 553136 max 553136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553136 Ave neighs/atom = 138.284 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.247846451711, Press = 2.71885004069106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -9052.5815 -9052.5815 -9223.8257 -9223.8257 331.28344 331.28344 94675.394 94675.394 -412.59159 -412.59159 461000 -9057.1058 -9057.1058 -9230.873 -9230.873 336.16439 336.16439 94692.832 94692.832 -3139.122 -3139.122 Loop time of 27.3871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.608 hours/ns, 36.514 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.117 | 27.117 | 27.117 | 0.0 | 99.01 Neigh | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.07 Comm | 0.068136 | 0.068136 | 0.068136 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.60 Other | | 0.0207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552890 ave 552890 max 552890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552890 Ave neighs/atom = 138.222 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.250207122989, Press = 2.69408017917545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -9057.1058 -9057.1058 -9230.873 -9230.873 336.16439 336.16439 94692.832 94692.832 -3139.122 -3139.122 462000 -9053.2549 -9053.2549 -9227.398 -9227.398 336.89163 336.89163 94694.795 94694.795 -349.65911 -349.65911 Loop time of 28.0902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.803 hours/ns, 35.600 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.78 | 27.78 | 27.78 | 0.0 | 98.89 Neigh | 0.019402 | 0.019402 | 0.019402 | 0.0 | 0.07 Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2029 | 0.2029 | 0.2029 | 0.0 | 0.72 Other | | 0.02041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553088 ave 553088 max 553088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553088 Ave neighs/atom = 138.272 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251604269428, Press = 2.68991904876155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -9053.2549 -9053.2549 -9227.398 -9227.398 336.89163 336.89163 94694.795 94694.795 -349.65911 -349.65911 463000 -9057.0542 -9057.0542 -9228.4201 -9228.4201 331.51895 331.51895 94695.095 94695.095 734.05323 734.05323 Loop time of 31.3739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.874 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.041 | 31.041 | 31.041 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087551 | 0.087551 | 0.087551 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20466 | 0.20466 | 0.20466 | 0.0 | 0.65 Other | | 0.04093 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552152 ave 552152 max 552152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552152 Ave neighs/atom = 138.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.256135632886, Press = 2.6223162727172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -9057.0542 -9057.0542 -9228.4201 -9228.4201 331.51895 331.51895 94695.095 94695.095 734.05323 734.05323 464000 -9053.818 -9053.818 -9225.6128 -9225.6128 332.34863 332.34863 94682.072 94682.072 55.488769 55.488769 Loop time of 33.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.442 hours/ns, 29.419 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.633 | 33.633 | 33.633 | 0.0 | 98.95 Neigh | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.06 Comm | 0.046821 | 0.046821 | 0.046821 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25233 | 0.25233 | 0.25233 | 0.0 | 0.74 Other | | 0.04045 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552484 ave 552484 max 552484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552484 Ave neighs/atom = 138.121 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.256980348467, Press = 2.66467260589672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -9053.818 -9053.818 -9225.6128 -9225.6128 332.34863 332.34863 94682.072 94682.072 55.488769 55.488769 465000 -9059.6705 -9059.6705 -9231.9631 -9231.9631 333.31156 333.31156 94659.461 94659.461 -1211.364 -1211.364 Loop time of 34.3994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.555 hours/ns, 29.070 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.968 | 33.968 | 33.968 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087261 | 0.087261 | 0.087261 | 0.0 | 0.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.30327 | 0.30327 | 0.30327 | 0.0 | 0.88 Other | | 0.0407 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552640 ave 552640 max 552640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552640 Ave neighs/atom = 138.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26017729009, Press = 2.61202921328385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -9059.6705 -9059.6705 -9231.9631 -9231.9631 333.31156 333.31156 94659.461 94659.461 -1211.364 -1211.364 466000 -9048.5413 -9048.5413 -9229.2902 -9229.2902 349.67089 349.67089 94755.36 94755.36 -1347.6073 -1347.6073 Loop time of 35.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.785 hours/ns, 28.389 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.874 | 34.874 | 34.874 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066701 | 0.066701 | 0.066701 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26288 | 0.26288 | 0.26288 | 0.0 | 0.75 Other | | 0.0209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552378 ave 552378 max 552378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552378 Ave neighs/atom = 138.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.262639831321, Press = 2.63723899198465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -9048.5413 -9048.5413 -9229.2902 -9229.2902 349.67089 349.67089 94755.36 94755.36 -1347.6073 -1347.6073 467000 -9058.492 -9058.492 -9230.7635 -9230.7635 333.27083 333.27083 94705.869 94705.869 1096.4803 1096.4803 Loop time of 36.0418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.397 ns/day, 10.012 hours/ns, 27.746 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.604 | 35.604 | 35.604 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072307 | 0.072307 | 0.072307 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34497 | 0.34497 | 0.34497 | 0.0 | 0.96 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551836 ave 551836 max 551836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551836 Ave neighs/atom = 137.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.263171129189, Press = 2.62741673678788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -9058.492 -9058.492 -9230.7635 -9230.7635 333.27083 333.27083 94705.869 94705.869 1096.4803 1096.4803 468000 -9065.3305 -9065.3305 -9234.1807 -9234.1807 326.65204 326.65204 94646.785 94646.785 -728.77963 -728.77963 Loop time of 35.8063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.946 hours/ns, 27.928 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.454 | 35.454 | 35.454 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067094 | 0.067094 | 0.067094 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26445 | 0.26445 | 0.26445 | 0.0 | 0.74 Other | | 0.02059 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552328 ave 552328 max 552328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552328 Ave neighs/atom = 138.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26147665621, Press = 2.65668501657033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -9065.3305 -9065.3305 -9234.1807 -9234.1807 326.65204 326.65204 94646.785 94646.785 -728.77963 -728.77963 469000 -9055.5218 -9055.5218 -9231.1414 -9231.1414 339.74808 339.74808 94581.46 94581.46 1549.8653 1549.8653 Loop time of 35.5035 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.862 hours/ns, 28.166 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.191 | 35.191 | 35.191 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0473 | 0.0473 | 0.0473 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22455 | 0.22455 | 0.22455 | 0.0 | 0.63 Other | | 0.04072 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552810 ave 552810 max 552810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552810 Ave neighs/atom = 138.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.258475704959, Press = 2.63029944460292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -9055.5218 -9055.5218 -9231.1414 -9231.1414 339.74808 339.74808 94581.46 94581.46 1549.8653 1549.8653 470000 -9063.83 -9063.83 -9232.7502 -9232.7502 326.78746 326.78746 94674.204 94674.204 258.91868 258.91868 Loop time of 34.8985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.694 hours/ns, 28.655 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.536 | 34.536 | 34.536 | 0.0 | 98.96 Neigh | 0.018223 | 0.018223 | 0.018223 | 0.0 | 0.05 Comm | 0.046757 | 0.046757 | 0.046757 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25699 | 0.25699 | 0.25699 | 0.0 | 0.74 Other | | 0.04075 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552674 ave 552674 max 552674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552674 Ave neighs/atom = 138.168 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25566702604, Press = 2.62073055940722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -9063.83 -9063.83 -9232.7502 -9232.7502 326.78746 326.78746 94674.204 94674.204 258.91868 258.91868 471000 -9057.5407 -9057.5407 -9229.9803 -9229.9803 333.59623 333.59623 94697.287 94697.287 1559.8971 1559.8971 Loop time of 34.4007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.556 hours/ns, 29.069 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.029 | 34.029 | 34.029 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067228 | 0.067228 | 0.067228 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28399 | 0.28399 | 0.28399 | 0.0 | 0.83 Other | | 0.02058 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552698 ave 552698 max 552698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552698 Ave neighs/atom = 138.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251010213194, Press = 2.57297485978474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -9057.5407 -9057.5407 -9229.9803 -9229.9803 333.59623 333.59623 94697.287 94697.287 1559.8971 1559.8971 472000 -9062.2383 -9062.2383 -9230.8774 -9230.8774 326.24374 326.24374 94794.921 94794.921 -1150.8506 -1150.8506 Loop time of 34.1337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.482 hours/ns, 29.297 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.686 | 33.686 | 33.686 | 0.0 | 98.69 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 0.11 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26273 | 0.26273 | 0.26273 | 0.0 | 0.77 Other | | 0.04041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551918 ave 551918 max 551918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551918 Ave neighs/atom = 137.98 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.24825796271, Press = 2.59971650057594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -9062.2383 -9062.2383 -9230.8774 -9230.8774 326.24374 326.24374 94794.921 94794.921 -1150.8506 -1150.8506 473000 -9055.7244 -9055.7244 -9230.3313 -9230.3313 337.78884 337.78884 94811.981 94811.981 -620.35293 -620.35293 Loop time of 34.2044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.501 hours/ns, 29.236 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.813 | 33.813 | 33.813 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086959 | 0.086959 | 0.086959 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26368 | 0.26368 | 0.26368 | 0.0 | 0.77 Other | | 0.0408 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551634 ave 551634 max 551634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551634 Ave neighs/atom = 137.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246828352485, Press = 2.61252128664029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -9055.7244 -9055.7244 -9230.3313 -9230.3313 337.78884 337.78884 94811.981 94811.981 -620.35293 -620.35293 474000 -9065.1602 -9065.1602 -9235.2723 -9235.2723 329.09342 329.09342 94744.224 94744.224 -522.65179 -522.65179 Loop time of 32.241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.016 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.866 | 31.866 | 31.866 | 0.0 | 98.84 Neigh | 0.039331 | 0.039331 | 0.039331 | 0.0 | 0.12 Comm | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20692 | 0.20692 | 0.20692 | 0.0 | 0.64 Other | | 0.02071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551864 ave 551864 max 551864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551864 Ave neighs/atom = 137.966 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241828861317, Press = 2.56395018414483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -9065.1602 -9065.1602 -9235.2723 -9235.2723 329.09342 329.09342 94744.224 94744.224 -522.65179 -522.65179 475000 -9058.9998 -9058.9998 -9233.6292 -9233.6292 337.83238 337.83238 94774.129 94774.129 -930.20613 -930.20613 Loop time of 32.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.039 hours/ns, 30.733 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.146 | 32.146 | 32.146 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067242 | 0.067242 | 0.067242 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30471 | 0.30471 | 0.30471 | 0.0 | 0.94 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552170 ave 552170 max 552170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552170 Ave neighs/atom = 138.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240394152753, Press = 2.60454064841323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -9058.9998 -9058.9998 -9233.6292 -9233.6292 337.83238 337.83238 94774.129 94774.129 -930.20613 -930.20613 476000 -9054.3936 -9054.3936 -9230.9649 -9230.9649 341.58914 341.58914 94676.455 94676.455 3377.5972 3377.5972 Loop time of 34.4956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.505 ns/day, 9.582 hours/ns, 28.989 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.196 | 34.196 | 34.196 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096687 | 0.096687 | 0.096687 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.47 Other | | 0.04055 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551896 ave 551896 max 551896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551896 Ave neighs/atom = 137.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240068560212, Press = 2.5649430316722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -9054.3936 -9054.3936 -9230.9649 -9230.9649 341.58914 341.58914 94676.455 94676.455 3377.5972 3377.5972 477000 -9060.6386 -9060.6386 -9229.9503 -9229.9503 327.54492 327.54492 94676.811 94676.811 2888.6064 2888.6064 Loop time of 30.5704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.711 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.259 | 30.259 | 30.259 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087722 | 0.087722 | 0.087722 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20279 | 0.20279 | 0.20279 | 0.0 | 0.66 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552350 ave 552350 max 552350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552350 Ave neighs/atom = 138.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240054897514, Press = 2.62620557398116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -9060.6386 -9060.6386 -9229.9503 -9229.9503 327.54492 327.54492 94676.811 94676.811 2888.6064 2888.6064 478000 -9059.6837 -9059.6837 -9229.5297 -9229.5297 328.57863 328.57863 94775.06 94775.06 -677.58598 -677.58598 Loop time of 26.1755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.301 ns/day, 7.271 hours/ns, 38.204 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.862 | 25.862 | 25.862 | 0.0 | 98.80 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 0.07 Comm | 0.068122 | 0.068122 | 0.068122 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20491 | 0.20491 | 0.20491 | 0.0 | 0.78 Other | | 0.0209 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552064 ave 552064 max 552064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552064 Ave neighs/atom = 138.016 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238744991096, Press = 2.57725640838849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -9059.6837 -9059.6837 -9229.5297 -9229.5297 328.57863 328.57863 94775.06 94775.06 -677.58598 -677.58598 479000 -9068.9779 -9068.9779 -9237.8557 -9237.8557 326.70548 326.70548 94707.412 94707.412 -191.27366 -191.27366 Loop time of 32.6033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.672 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.247 | 32.247 | 32.247 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067358 | 0.067358 | 0.067358 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25392 | 0.25392 | 0.25392 | 0.0 | 0.78 Other | | 0.03464 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551778 ave 551778 max 551778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551778 Ave neighs/atom = 137.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236613730065, Press = 2.49300513884007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -9068.9779 -9068.9779 -9237.8557 -9237.8557 326.70548 326.70548 94707.412 94707.412 -191.27366 -191.27366 480000 -9057.4632 -9057.4632 -9231.0746 -9231.0746 335.86315 335.86315 94835.013 94835.013 892.40517 892.40517 Loop time of 37.854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.515 hours/ns, 26.417 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.499 | 37.499 | 37.499 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069517 | 0.069517 | 0.069517 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22432 | 0.22432 | 0.22432 | 0.0 | 0.59 Other | | 0.06074 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552432 ave 552432 max 552432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552432 Ave neighs/atom = 138.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234072433867, Press = 2.52809297810269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -9057.4632 -9057.4632 -9231.0746 -9231.0746 335.86315 335.86315 94835.013 94835.013 892.40517 892.40517 481000 -9062.718 -9062.718 -9236.2578 -9236.2578 335.72447 335.72447 94742.317 94742.317 1545.1394 1545.1394 Loop time of 39.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.044 hours/ns, 25.152 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085935 | 0.085935 | 0.085935 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34248 | 0.34248 | 0.34248 | 0.0 | 0.86 Other | | 0.04048 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551666 ave 551666 max 551666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551666 Ave neighs/atom = 137.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234071537053, Press = 2.59753397497821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -9062.718 -9062.718 -9236.2578 -9236.2578 335.72447 335.72447 94742.317 94742.317 1545.1394 1545.1394 482000 -9059.5896 -9059.5896 -9230.889 -9230.889 331.39019 331.39019 94748.461 94748.461 -1073.926 -1073.926 Loop time of 41.736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.593 hours/ns, 23.960 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.256 | 41.256 | 41.256 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32298 | 0.32298 | 0.32298 | 0.0 | 0.77 Other | | 0.02032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552286 ave 552286 max 552286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552286 Ave neighs/atom = 138.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236437574082, Press = 2.53629191011536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -9059.5896 -9059.5896 -9230.889 -9230.889 331.39019 331.39019 94748.461 94748.461 -1073.926 -1073.926 483000 -9065.6335 -9065.6335 -9236.9437 -9236.9437 331.41121 331.41121 94787.168 94787.168 1255.5392 1255.5392 Loop time of 42.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.681 hours/ns, 23.781 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.62 | 41.62 | 41.62 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046056 | 0.046056 | 0.046056 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36387 | 0.36387 | 0.36387 | 0.0 | 0.87 Other | | 0.02052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551978 ave 551978 max 551978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551978 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238268888326, Press = 2.63901787342132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -9065.6335 -9065.6335 -9236.9437 -9236.9437 331.41121 331.41121 94787.168 94787.168 1255.5392 1255.5392 484000 -9059.5141 -9059.5141 -9233.625 -9233.625 336.82919 336.82919 94812.327 94812.327 -2546.0969 -2546.0969 Loop time of 41.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.967 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.236 | 41.236 | 41.236 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065799 | 0.065799 | 0.065799 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38209 | 0.38209 | 0.38209 | 0.0 | 0.92 Other | | 0.04034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551862 ave 551862 max 551862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551862 Ave neighs/atom = 137.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241661645211, Press = 2.58755700535115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -9059.5141 -9059.5141 -9233.625 -9233.625 336.82919 336.82919 94812.327 94812.327 -2546.0969 -2546.0969 485000 -9065.3322 -9065.3322 -9237.6257 -9237.6257 333.31354 333.31354 94769.608 94769.608 -327.91258 -327.91258 Loop time of 41.3939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.498 hours/ns, 24.158 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.985 | 40.985 | 40.985 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.49 Other | | 0.04041 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551378 ave 551378 max 551378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551378 Ave neighs/atom = 137.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243931484957, Press = 2.54671129261543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -9065.3322 -9065.3322 -9237.6257 -9237.6257 333.31354 333.31354 94769.608 94769.608 -327.91258 -327.91258 486000 -9062.9593 -9062.9593 -9233.4452 -9233.4452 329.81653 329.81653 94695.44 94695.44 638.51506 638.51506 Loop time of 32.9673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.333 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.509 | 32.509 | 32.509 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33494 | 0.33494 | 0.33494 | 0.0 | 1.02 Other | | 0.02018 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551928 ave 551928 max 551928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551928 Ave neighs/atom = 137.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.246193440762, Press = 2.52592288128475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -9062.9593 -9062.9593 -9233.4452 -9233.4452 329.81653 329.81653 94695.44 94695.44 638.51506 638.51506 487000 -9061.5064 -9061.5064 -9233.8415 -9233.8415 333.39401 333.39401 94801.942 94801.942 -387.52665 -387.52665 Loop time of 39.328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.924 hours/ns, 25.427 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.704 | 38.704 | 38.704 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40178 | 0.40178 | 0.40178 | 0.0 | 1.02 Other | | 0.08026 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552512 ave 552512 max 552512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552512 Ave neighs/atom = 138.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243965956385, Press = 2.50684429393883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -9061.5064 -9061.5064 -9233.8415 -9233.8415 333.39401 333.39401 94801.942 94801.942 -387.52665 -387.52665 488000 -9066.0597 -9066.0597 -9236.7687 -9236.7687 330.248 330.248 94838.081 94838.081 -2278.0741 -2278.0741 Loop time of 35.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.461 | 35.461 | 35.461 | 0.0 | 98.68 Neigh | 0.036451 | 0.036451 | 0.036451 | 0.0 | 0.10 Comm | 0.085848 | 0.085848 | 0.085848 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31188 | 0.31188 | 0.31188 | 0.0 | 0.87 Other | | 0.04008 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551564 ave 551564 max 551564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551564 Ave neighs/atom = 137.891 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239229348096, Press = 2.42539823438105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -9066.0597 -9066.0597 -9236.7687 -9236.7687 330.248 330.248 94838.081 94838.081 -2278.0741 -2278.0741 489000 -9067.8361 -9067.8361 -9240.0617 -9240.0617 333.18216 333.18216 94798.558 94798.558 -1390.9501 -1390.9501 Loop time of 39.8181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.061 hours/ns, 25.114 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.472 | 39.472 | 39.472 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085346 | 0.085346 | 0.085346 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22053 | 0.22053 | 0.22053 | 0.0 | 0.55 Other | | 0.04006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551798 ave 551798 max 551798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551798 Ave neighs/atom = 137.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.237230604981, Press = 2.50075352739392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -9067.8361 -9067.8361 -9240.0617 -9240.0617 333.18216 333.18216 94798.558 94798.558 -1390.9501 -1390.9501 490000 -9067.3774 -9067.3774 -9240.8904 -9240.8904 335.67254 335.67254 94779.174 94779.174 433.29364 433.29364 Loop time of 42.8033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.890 hours/ns, 23.363 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.225 | 42.225 | 42.225 | 0.0 | 98.65 Neigh | 0.034694 | 0.034694 | 0.034694 | 0.0 | 0.08 Comm | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40114 | 0.40114 | 0.40114 | 0.0 | 0.94 Other | | 0.04003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552236 ave 552236 max 552236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552236 Ave neighs/atom = 138.059 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234132836714, Press = 2.57381311791324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -9067.3774 -9067.3774 -9240.8904 -9240.8904 335.67254 335.67254 94779.174 94779.174 433.29364 433.29364 491000 -9068.0718 -9068.0718 -9235.775 -9235.775 324.43317 324.43317 94824.927 94824.927 -2132.4002 -2132.4002 Loop time of 40.699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.571 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.105 | 40.105 | 40.105 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44911 | 0.44911 | 0.44911 | 0.0 | 1.10 Other | | 0.03999 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552302 ave 552302 max 552302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552302 Ave neighs/atom = 138.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23449096187, Press = 2.51443253708915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -9068.0718 -9068.0718 -9235.775 -9235.775 324.43317 324.43317 94824.927 94824.927 -2132.4002 -2132.4002 492000 -9062.5255 -9062.5255 -9235.4695 -9235.4695 334.5719 334.5719 94827.039 94827.039 -2105.7855 -2105.7855 Loop time of 40.7763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.327 hours/ns, 24.524 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.231 | 40.231 | 40.231 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064718 | 0.064718 | 0.064718 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41999 | 0.41999 | 0.41999 | 0.0 | 1.03 Other | | 0.06012 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551988 ave 551988 max 551988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551988 Ave neighs/atom = 137.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232750796448, Press = 2.44669387185884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -9062.5255 -9062.5255 -9235.4695 -9235.4695 334.5719 334.5719 94827.039 94827.039 -2105.7855 -2105.7855 493000 -9065.2821 -9065.2821 -9234.5908 -9234.5908 327.53924 327.53924 94859.91 94859.91 -1031.3459 -1031.3459 Loop time of 40.3889 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.219 hours/ns, 24.759 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095024 | 0.095024 | 0.095024 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35937 | 0.35937 | 0.35937 | 0.0 | 0.89 Other | | 0.01994 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551734 ave 551734 max 551734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551734 Ave neighs/atom = 137.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232176527579, Press = 2.47364882483265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -9065.2821 -9065.2821 -9234.5908 -9234.5908 327.53924 327.53924 94859.91 94859.91 -1031.3459 -1031.3459 494000 -9065.6433 -9065.6433 -9237.3565 -9237.3565 332.19073 332.19073 94802.963 94802.963 -2304.7815 -2304.7815 Loop time of 47.5734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.215 hours/ns, 21.020 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.007 | 47.007 | 47.007 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.4215 | 0.4215 | 0.4215 | 0.0 | 0.89 Other | | 0.03989 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551506 ave 551506 max 551506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551506 Ave neighs/atom = 137.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231510878475, Press = 2.48434034480051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -9065.6433 -9065.6433 -9237.3565 -9237.3565 332.19073 332.19073 94802.963 94802.963 -2304.7815 -2304.7815 495000 -9066.3446 -9066.3446 -9236.7304 -9236.7304 329.62277 329.62277 94841.592 94841.592 -2734.9587 -2734.9587 Loop time of 49.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.679 hours/ns, 20.307 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.513 | 48.513 | 48.513 | 0.0 | 98.52 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.26 Comm | 0.20553 | 0.20553 | 0.20553 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33881 | 0.33881 | 0.33881 | 0.0 | 0.69 Other | | 0.05995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552078 ave 552078 max 552078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552078 Ave neighs/atom = 138.019 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231903365091, Press = 2.39513522845873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -9066.3446 -9066.3446 -9236.7304 -9236.7304 329.62277 329.62277 94841.592 94841.592 -2734.9587 -2734.9587 496000 -9072.903 -9072.903 -9243.0561 -9243.0561 329.17278 329.17278 94844.286 94844.286 -3173.3917 -3173.3917 Loop time of 47.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.323 hours/ns, 20.850 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.518 | 47.518 | 47.518 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085186 | 0.085186 | 0.085186 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31932 | 0.31932 | 0.31932 | 0.0 | 0.67 Other | | 0.03998 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551832 ave 551832 max 551832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551832 Ave neighs/atom = 137.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227655777529, Press = 2.40058853160403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -9072.903 -9072.903 -9243.0561 -9243.0561 329.17278 329.17278 94844.286 94844.286 -3173.3917 -3173.3917 497000 -9068.4699 -9068.4699 -9242.5188 -9242.5188 336.70952 336.70952 94812.252 94812.252 -960.63382 -960.63382 Loop time of 47.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.124 hours/ns, 21.166 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.589 | 46.589 | 46.589 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44073 | 0.44073 | 0.44073 | 0.0 | 0.93 Other | | 0.05009 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551502 ave 551502 max 551502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551502 Ave neighs/atom = 137.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227879619806, Press = 2.35406602004632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -9068.4699 -9068.4699 -9242.5188 -9242.5188 336.70952 336.70952 94812.252 94812.252 -960.63382 -960.63382 498000 -9066.7152 -9066.7152 -9240.4166 -9240.4166 336.03719 336.03719 94828.952 94828.952 -124.12455 -124.12455 Loop time of 47.2279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.119 hours/ns, 21.174 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.774 | 46.774 | 46.774 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094909 | 0.094909 | 0.094909 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29919 | 0.29919 | 0.29919 | 0.0 | 0.63 Other | | 0.06 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552094 ave 552094 max 552094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552094 Ave neighs/atom = 138.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229185263289, Press = 2.42974666019533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -9066.7152 -9066.7152 -9240.4166 -9240.4166 336.03719 336.03719 94828.952 94828.952 -124.12455 -124.12455 499000 -9070.4243 -9070.4243 -9240.214 -9240.214 328.46967 328.46967 94864.324 94864.324 -1107.0332 -1107.0332 Loop time of 44.8094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.346 | 44.346 | 44.346 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044812 | 0.044812 | 0.044812 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39857 | 0.39857 | 0.39857 | 0.0 | 0.89 Other | | 0.01978 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551922 ave 551922 max 551922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551922 Ave neighs/atom = 137.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228571611142, Press = 2.44892808561265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -9070.4243 -9070.4243 -9240.214 -9240.214 328.46967 328.46967 94864.324 94864.324 -1107.0332 -1107.0332 500000 -9069.7929 -9069.7929 -9242.866 -9242.866 334.82164 334.82164 94964.253 94964.253 -889.73626 -889.73626 Loop time of 46.3893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.886 hours/ns, 21.557 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.87 | 45.87 | 45.87 | 0.0 | 98.88 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 0.03 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34114 | 0.34114 | 0.34114 | 0.0 | 0.74 Other | | 0.05982 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552134 ave 552134 max 552134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552134 Ave neighs/atom = 138.034 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230127486372, Press = 2.44436978718883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -9069.7929 -9069.7929 -9242.866 -9242.866 334.82164 334.82164 94964.253 94964.253 -889.73626 -889.73626 501000 -9065.4275 -9065.4275 -9237.9417 -9237.9417 333.74031 333.74031 94814.779 94814.779 3179.8013 3179.8013 Loop time of 44.9277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.480 hours/ns, 22.258 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.392 | 44.392 | 44.392 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07526 | 0.07526 | 0.07526 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40021 | 0.40021 | 0.40021 | 0.0 | 0.89 Other | | 0.06016 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551020 ave 551020 max 551020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551020 Ave neighs/atom = 137.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229155212947, Press = 2.47279094606718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -9065.4275 -9065.4275 -9237.9417 -9237.9417 333.74031 333.74031 94814.779 94814.779 3179.8013 3179.8013 502000 -9071.9768 -9071.9768 -9241.4818 -9241.4818 327.91897 327.91897 94886.539 94886.539 2049.3868 2049.3868 Loop time of 43.712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.142 hours/ns, 22.877 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.203 | 43.203 | 43.203 | 0.0 | 98.84 Neigh | 0.01464 | 0.01464 | 0.01464 | 0.0 | 0.03 Comm | 0.085336 | 0.085336 | 0.085336 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38889 | 0.38889 | 0.38889 | 0.0 | 0.89 Other | | 0.0198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551516 ave 551516 max 551516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551516 Ave neighs/atom = 137.879 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225377500267, Press = 2.37410177721167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -9071.9768 -9071.9768 -9241.4818 -9241.4818 327.91897 327.91897 94886.539 94886.539 2049.3868 2049.3868 503000 -9066.012 -9066.012 -9237.8513 -9237.8513 332.43472 332.43472 94899.77 94899.77 -2754.7595 -2754.7595 Loop time of 41.5427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.540 hours/ns, 24.072 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.103 | 41.103 | 41.103 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29379 | 0.29379 | 0.29379 | 0.0 | 0.71 Other | | 0.04009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551628 ave 551628 max 551628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551628 Ave neighs/atom = 137.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225804415197, Press = 2.41966140505433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -9066.012 -9066.012 -9237.8513 -9237.8513 332.43472 332.43472 94899.77 94899.77 -2754.7595 -2754.7595 504000 -9065.9691 -9065.9691 -9238.9466 -9238.9466 334.63673 334.63673 94837.677 94837.677 -241.45611 -241.45611 Loop time of 37.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.844 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.846 | 36.846 | 36.846 | 0.0 | 98.91 Neigh | 0.039743 | 0.039743 | 0.039743 | 0.0 | 0.11 Comm | 0.085807 | 0.085807 | 0.085807 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26076 | 0.26076 | 0.26076 | 0.0 | 0.70 Other | | 0.02016 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552142 ave 552142 max 552142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552142 Ave neighs/atom = 138.036 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224688553182, Press = 2.38442613983253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -9065.9691 -9065.9691 -9238.9466 -9238.9466 334.63673 334.63673 94837.677 94837.677 -241.45611 -241.45611 505000 -9063.3689 -9063.3689 -9238.5643 -9238.5643 338.92732 338.92732 94828.012 94828.012 1553.7667 1553.7667 Loop time of 39.5089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.975 hours/ns, 25.311 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.084 | 39.084 | 39.084 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084973 | 0.084973 | 0.084973 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 0.81 Other | | 0.02007 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551820 ave 551820 max 551820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551820 Ave neighs/atom = 137.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226162671656, Press = 2.44671344214651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -9063.3689 -9063.3689 -9238.5643 -9238.5643 338.92732 338.92732 94828.012 94828.012 1553.7667 1553.7667 506000 -9069.1227 -9069.1227 -9239.5224 -9239.5224 329.64977 329.64977 94852.723 94852.723 -1749.5632 -1749.5632 Loop time of 37.5868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.441 hours/ns, 26.605 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.169 | 37.169 | 37.169 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25155 | 0.25155 | 0.25155 | 0.0 | 0.67 Other | | 0.0602 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551906 ave 551906 max 551906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551906 Ave neighs/atom = 137.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230330083905, Press = 2.39291083409368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -9069.1227 -9069.1227 -9239.5224 -9239.5224 329.64977 329.64977 94852.723 94852.723 -1749.5632 -1749.5632 507000 -9061.5295 -9061.5295 -9236.8252 -9236.8252 339.12135 339.12135 94946.446 94946.446 -1548.9996 -1548.9996 Loop time of 38.7322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.759 hours/ns, 25.818 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.337 | 38.337 | 38.337 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085635 | 0.085635 | 0.085635 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24913 | 0.24913 | 0.24913 | 0.0 | 0.64 Other | | 0.06016 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551622 ave 551622 max 551622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551622 Ave neighs/atom = 137.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23249097266, Press = 2.3949019688549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -9061.5295 -9061.5295 -9236.8252 -9236.8252 339.12135 339.12135 94946.446 94946.446 -1548.9996 -1548.9996 508000 -9065.1253 -9065.1253 -9236.1839 -9236.1839 330.92459 330.92459 94890.11 94890.11 -3392.8055 -3392.8055 Loop time of 36.8414 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.234 hours/ns, 27.143 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.414 | 36.414 | 36.414 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065556 | 0.065556 | 0.065556 | 0.0 | 0.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32156 | 0.32156 | 0.32156 | 0.0 | 0.87 Other | | 0.04034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551398 ave 551398 max 551398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551398 Ave neighs/atom = 137.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232388740284, Press = 2.4019623174641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -9065.1253 -9065.1253 -9236.1839 -9236.1839 330.92459 330.92459 94890.11 94890.11 -3392.8055 -3392.8055 509000 -9073.5316 -9073.5316 -9243.4783 -9243.4783 328.77342 328.77342 94845.564 94845.564 51.841553 51.841553 Loop time of 33.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.606 ns/day, 9.211 hours/ns, 30.158 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.693 | 32.693 | 32.693 | 0.0 | 98.60 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 0.12 Comm | 0.066898 | 0.066898 | 0.066898 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32033 | 0.32033 | 0.32033 | 0.0 | 0.97 Other | | 0.04013 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551094 ave 551094 max 551094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551094 Ave neighs/atom = 137.774 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230963223332, Press = 2.40672135212511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -9073.5316 -9073.5316 -9243.4783 -9243.4783 328.77342 328.77342 94845.564 94845.564 51.841553 51.841553 510000 -9068.219 -9068.219 -9242.3096 -9242.3096 336.78997 336.78997 94849.107 94849.107 -1136.3784 -1136.3784 Loop time of 32.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.966 hours/ns, 30.982 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.941 | 31.941 | 31.941 | 0.0 | 98.96 Neigh | 0.014952 | 0.014952 | 0.014952 | 0.0 | 0.05 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19176 | 0.19176 | 0.19176 | 0.0 | 0.59 Other | | 0.02118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551276 ave 551276 max 551276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551276 Ave neighs/atom = 137.819 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227894556584, Press = 2.36742186416149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -9068.219 -9068.219 -9242.3096 -9242.3096 336.78997 336.78997 94849.107 94849.107 -1136.3784 -1136.3784 511000 -9068.9489 -9068.9489 -9241.926 -9241.926 334.63589 334.63589 94815.996 94815.996 1612.6518 1612.6518 Loop time of 33.4877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.580 ns/day, 9.302 hours/ns, 29.862 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.073 | 33.073 | 33.073 | 0.0 | 98.76 Neigh | 0.038228 | 0.038228 | 0.038228 | 0.0 | 0.11 Comm | 0.095876 | 0.095876 | 0.095876 | 0.0 | 0.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.26051 | 0.26051 | 0.26051 | 0.0 | 0.78 Other | | 0.02045 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551062 ave 551062 max 551062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551062 Ave neighs/atom = 137.766 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228531349829, Press = 2.41088500186694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -9068.9489 -9068.9489 -9241.926 -9241.926 334.63589 334.63589 94815.996 94815.996 1612.6518 1612.6518 512000 -9066.069 -9066.069 -9239.0146 -9239.0146 334.57493 334.57493 94864.721 94864.721 1076.7243 1076.7243 Loop time of 32.1423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.112 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.703 | 31.703 | 31.703 | 0.0 | 98.63 Neigh | 0.014257 | 0.014257 | 0.014257 | 0.0 | 0.04 Comm | 0.085789 | 0.085789 | 0.085789 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31956 | 0.31956 | 0.31956 | 0.0 | 0.99 Other | | 0.01999 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551734 ave 551734 max 551734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551734 Ave neighs/atom = 137.934 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230166865817, Press = 2.40438548207017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -9066.069 -9066.069 -9239.0146 -9239.0146 334.57493 334.57493 94864.721 94864.721 1076.7243 1076.7243 513000 -9072.3565 -9072.3565 -9243.4411 -9243.4411 330.9746 330.9746 94846.693 94846.693 1681.4453 1681.4453 Loop time of 30.408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.841 ns/day, 8.447 hours/ns, 32.886 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.039 | 30.039 | 30.039 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085884 | 0.085884 | 0.085884 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26324 | 0.26324 | 0.26324 | 0.0 | 0.87 Other | | 0.02017 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551776 ave 551776 max 551776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551776 Ave neighs/atom = 137.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231034474963, Press = 2.36021148054407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -9072.3565 -9072.3565 -9243.4411 -9243.4411 330.9746 330.9746 94846.693 94846.693 1681.4453 1681.4453 514000 -9067.2451 -9067.2451 -9241.2938 -9241.2938 336.709 336.709 94921.051 94921.051 1181.1624 1181.1624 Loop time of 29.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.240 hours/ns, 33.710 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.282 | 29.282 | 29.282 | 0.0 | 98.71 Neigh | 0.037507 | 0.037507 | 0.037507 | 0.0 | 0.13 Comm | 0.065732 | 0.065732 | 0.065732 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21929 | 0.21929 | 0.21929 | 0.0 | 0.74 Other | | 0.06011 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551796 ave 551796 max 551796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551796 Ave neighs/atom = 137.949 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229278813768, Press = 2.40730827387857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -9067.2451 -9067.2451 -9241.2938 -9241.2938 336.709 336.709 94921.051 94921.051 1181.1624 1181.1624 515000 -9070.4332 -9070.4332 -9245.2236 -9245.2236 338.14397 338.14397 95011.101 95011.101 -262.06438 -262.06438 Loop time of 28.8733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.020 hours/ns, 34.634 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.627 | 28.627 | 28.627 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045738 | 0.045738 | 0.045738 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18049 | 0.18049 | 0.18049 | 0.0 | 0.63 Other | | 0.02 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551486 ave 551486 max 551486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551486 Ave neighs/atom = 137.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226559051521, Press = 2.3127453500404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -9070.4332 -9070.4332 -9245.2236 -9245.2236 338.14397 338.14397 95011.101 95011.101 -262.06438 -262.06438 516000 -9065.3756 -9065.3756 -9238.7371 -9238.7371 335.3795 335.3795 94807.268 94807.268 756.92295 756.92295 Loop time of 27.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 3.097 ns/day, 7.749 hours/ns, 35.846 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.606 | 27.606 | 27.606 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046522 | 0.046522 | 0.046522 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22472 | 0.22472 | 0.22472 | 0.0 | 0.81 Other | | 0.02018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550918 ave 550918 max 550918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550918 Ave neighs/atom = 137.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22856760157, Press = 2.36800900049579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -9065.3756 -9065.3756 -9238.7371 -9238.7371 335.3795 335.3795 94807.268 94807.268 756.92295 756.92295 517000 -9068.3505 -9068.3505 -9239.3533 -9239.3533 330.81649 330.81649 94863.351 94863.351 445.21158 445.21158 Loop time of 27.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.553 hours/ns, 36.777 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.87 | 26.87 | 26.87 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046 | 0.046 | 0.046 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23433 | 0.23433 | 0.23433 | 0.0 | 0.86 Other | | 0.04052 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552278 ave 552278 max 552278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552278 Ave neighs/atom = 138.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226399972314, Press = 2.35017933806655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -9068.3505 -9068.3505 -9239.3533 -9239.3533 330.81649 330.81649 94863.351 94863.351 445.21158 445.21158 518000 -9066.0563 -9066.0563 -9241.465 -9241.465 339.34002 339.34002 94858.499 94858.499 715.80413 715.80413 Loop time of 35.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.330 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.98 | 34.98 | 34.98 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04634 | 0.04634 | 0.04634 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25193 | 0.25193 | 0.25193 | 0.0 | 0.71 Other | | 0.02021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551928 ave 551928 max 551928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551928 Ave neighs/atom = 137.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224482329943, Press = 2.28590959014887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -9066.0563 -9066.0563 -9241.465 -9241.465 339.34002 339.34002 94858.499 94858.499 715.80413 715.80413 519000 -9071.2209 -9071.2209 -9242.6335 -9242.6335 331.60949 331.60949 94933.817 94933.817 305.32736 305.32736 Loop time of 34.5733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.924 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.265 | 34.265 | 34.265 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24187 | 0.24187 | 0.24187 | 0.0 | 0.70 Other | | 0.02041 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551700 ave 551700 max 551700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551700 Ave neighs/atom = 137.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22505865279, Press = 2.31445523264313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -9071.2209 -9071.2209 -9242.6335 -9242.6335 331.60949 331.60949 94933.817 94933.817 305.32736 305.32736 520000 -9067.2096 -9067.2096 -9245.0218 -9245.0218 343.98992 343.98992 94935.771 94935.771 -1595.9 -1595.9 Loop time of 36.0954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.027 hours/ns, 27.704 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.789 | 35.789 | 35.789 | 0.0 | 99.15 Neigh | 0.038925 | 0.038925 | 0.038925 | 0.0 | 0.11 Comm | 0.04587 | 0.04587 | 0.04587 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18164 | 0.18164 | 0.18164 | 0.0 | 0.50 Other | | 0.04008 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551106 ave 551106 max 551106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551106 Ave neighs/atom = 137.776 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229690567164, Press = 2.27171227359251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -9067.2096 -9067.2096 -9245.0218 -9245.0218 343.98992 343.98992 94935.771 94935.771 -1595.9 -1595.9 521000 -9069.1031 -9069.1031 -9240.7986 -9240.7986 332.15647 332.15647 94871.115 94871.115 251.5368 251.5368 Loop time of 34.7712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.759 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.506 | 34.506 | 34.506 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066298 | 0.066298 | 0.066298 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.51 Other | | 0.02049 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551338 ave 551338 max 551338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551338 Ave neighs/atom = 137.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231399756578, Press = 2.29605476853834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -9069.1031 -9069.1031 -9240.7986 -9240.7986 332.15647 332.15647 94871.115 94871.115 251.5368 251.5368 522000 -9070.3719 -9070.3719 -9241.9237 -9241.9237 331.87865 331.87865 94940.468 94940.468 -2391.3926 -2391.3926 Loop time of 35.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.556 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.588 | 34.588 | 34.588 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06687 | 0.06687 | 0.06687 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3438 | 0.3438 | 0.3438 | 0.0 | 0.98 Other | | 0.02061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551694 ave 551694 max 551694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551694 Ave neighs/atom = 137.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235205429432, Press = 2.27472150880874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -9070.3719 -9070.3719 -9241.9237 -9241.9237 331.87865 331.87865 94940.468 94940.468 -2391.3926 -2391.3926 523000 -9073.7893 -9073.7893 -9246.7415 -9246.7415 334.58774 334.58774 95010 95010 -4305.0726 -4305.0726 Loop time of 36.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.064 hours/ns, 27.601 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.813 | 35.813 | 35.813 | 0.0 | 98.85 Neigh | 0.036837 | 0.036837 | 0.036837 | 0.0 | 0.10 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23285 | 0.23285 | 0.23285 | 0.0 | 0.64 Other | | 0.02046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550990 ave 550990 max 550990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550990 Ave neighs/atom = 137.748 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233236852672, Press = 2.31217372435326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -9073.7893 -9073.7893 -9246.7415 -9246.7415 334.58774 334.58774 95010 95010 -4305.0726 -4305.0726 524000 -9067.489 -9067.489 -9238.9675 -9238.9675 331.73666 331.73666 95011.469 95011.469 -730.38278 -730.38278 Loop time of 32.6517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.070 hours/ns, 30.626 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.225 | 32.225 | 32.225 | 0.0 | 98.69 Neigh | 0.038259 | 0.038259 | 0.038259 | 0.0 | 0.12 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.262 | 0.262 | 0.262 | 0.0 | 0.80 Other | | 0.02017 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551270 ave 551270 max 551270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551270 Ave neighs/atom = 137.817 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236168918943, Press = 2.2917392028563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -9067.489 -9067.489 -9238.9675 -9238.9675 331.73666 331.73666 95011.469 95011.469 -730.38278 -730.38278 525000 -9074.9401 -9074.9401 -9245.7148 -9245.7148 330.3751 330.3751 95116.702 95116.702 -2832.6076 -2832.6076 Loop time of 32.1217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.132 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.78 | 31.78 | 31.78 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066242 | 0.066242 | 0.066242 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23517 | 0.23517 | 0.23517 | 0.0 | 0.73 Other | | 0.04041 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550816 ave 550816 max 550816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550816 Ave neighs/atom = 137.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239010725212, Press = 2.31377324813203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -9074.9401 -9074.9401 -9245.7148 -9245.7148 330.3751 330.3751 95116.702 95116.702 -2832.6076 -2832.6076 526000 -9072.5955 -9072.5955 -9245.4998 -9245.4998 334.49496 334.49496 94948.202 94948.202 2763.1206 2763.1206 Loop time of 31.4924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.748 hours/ns, 31.754 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.124 | 31.124 | 31.124 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086271 | 0.086271 | 0.086271 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24173 | 0.24173 | 0.24173 | 0.0 | 0.77 Other | | 0.04014 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550298 ave 550298 max 550298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550298 Ave neighs/atom = 137.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240969363299, Press = 2.3866306612709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -9072.5955 -9072.5955 -9245.4998 -9245.4998 334.49496 334.49496 94948.202 94948.202 2763.1206 2763.1206 527000 -9073.5469 -9073.5469 -9242.5419 -9242.5419 326.93227 326.93227 95026.88 95026.88 274.27422 274.27422 Loop time of 35.5671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.429 ns/day, 9.880 hours/ns, 28.116 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.241 | 35.241 | 35.241 | 0.0 | 99.08 Neigh | 0.016108 | 0.016108 | 0.016108 | 0.0 | 0.05 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.63 Other | | 0.04078 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551486 ave 551486 max 551486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551486 Ave neighs/atom = 137.871 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241612307201, Press = 2.30061892799339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -9073.5469 -9073.5469 -9242.5419 -9242.5419 326.93227 326.93227 95026.88 95026.88 274.27422 274.27422 528000 -9073.8205 -9073.8205 -9246.0415 -9246.0415 333.17322 333.17322 94997.269 94997.269 -2687.5916 -2687.5916 Loop time of 34.7101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.642 hours/ns, 28.810 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.362 | 34.362 | 34.362 | 0.0 | 99.00 Neigh | 0.018805 | 0.018805 | 0.018805 | 0.0 | 0.05 Comm | 0.066041 | 0.066041 | 0.066041 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 0.70 Other | | 0.02032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550640 ave 550640 max 550640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550640 Ave neighs/atom = 137.66 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239973683046, Press = 2.30178934330759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -9073.8205 -9073.8205 -9246.0415 -9246.0415 333.17322 333.17322 94997.269 94997.269 -2687.5916 -2687.5916 529000 -9074.0189 -9074.0189 -9244.3392 -9244.3392 329.49625 329.49625 95059.108 95059.108 -607.6692 -607.6692 Loop time of 37.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.330 hours/ns, 26.889 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.787 | 36.787 | 36.787 | 0.0 | 98.92 Neigh | 0.034116 | 0.034116 | 0.034116 | 0.0 | 0.09 Comm | 0.086566 | 0.086566 | 0.086566 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24203 | 0.24203 | 0.24203 | 0.0 | 0.65 Other | | 0.04014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550470 ave 550470 max 550470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550470 Ave neighs/atom = 137.618 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238583443674, Press = 2.32566713701719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -9074.0189 -9074.0189 -9244.3392 -9244.3392 329.49625 329.49625 95059.108 95059.108 -607.6692 -607.6692 530000 -9078.8714 -9078.8714 -9248.0735 -9248.0735 327.33291 327.33291 95120.947 95120.947 -889.63379 -889.63379 Loop time of 38.0483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.282 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.696 | 37.696 | 37.696 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066895 | 0.066895 | 0.066895 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 0.59 Other | | 0.0609 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550410 ave 550410 max 550410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550410 Ave neighs/atom = 137.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234170481573, Press = 2.30770737644204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -9078.8714 -9078.8714 -9248.0735 -9248.0735 327.33291 327.33291 95120.947 95120.947 -889.63379 -889.63379 531000 -9073.035 -9073.035 -9244.282 -9244.282 331.28904 331.28904 94991.272 94991.272 -393.76323 -393.76323 Loop time of 48.384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.440 hours/ns, 20.668 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.872 | 47.872 | 47.872 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3268 | 0.3268 | 0.3268 | 0.0 | 0.68 Other | | 0.07911 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550316 ave 550316 max 550316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550316 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235191001344, Press = 2.3601456990134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -9073.035 -9073.035 -9244.282 -9244.282 331.28904 331.28904 94991.272 94991.272 -393.76323 -393.76323 532000 -9077.5083 -9077.5083 -9251.1047 -9251.1047 335.83401 335.83401 95092.362 95092.362 -683.46254 -683.46254 Loop time of 53.2298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.786 hours/ns, 18.786 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.801 | 52.801 | 52.801 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067973 | 0.067973 | 0.067973 | 0.0 | 0.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28929 | 0.28929 | 0.28929 | 0.0 | 0.54 Other | | 0.07111 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550994 ave 550994 max 550994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550994 Ave neighs/atom = 137.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.237489169346, Press = 2.36176422319475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -9077.5083 -9077.5083 -9251.1047 -9251.1047 335.83401 335.83401 95092.362 95092.362 -683.46254 -683.46254 533000 -9073.6863 -9073.6863 -9244.7166 -9244.7166 330.86981 330.86981 94956.884 94956.884 1209.0128 1209.0128 Loop time of 48.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.340 hours/ns, 20.823 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.54 | 47.54 | 47.54 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086748 | 0.086748 | 0.086748 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35614 | 0.35614 | 0.35614 | 0.0 | 0.74 Other | | 0.04088 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550476 ave 550476 max 550476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550476 Ave neighs/atom = 137.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234160981535, Press = 2.30417859874016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -9073.6863 -9073.6863 -9244.7166 -9244.7166 330.86981 330.86981 94956.884 94956.884 1209.0128 1209.0128 534000 -9077.0344 -9077.0344 -9244.2472 -9244.2472 323.48453 323.48453 95132.291 95132.291 -6872.401 -6872.401 Loop time of 47.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.225 hours/ns, 21.004 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.119 | 47.119 | 47.119 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34411 | 0.34411 | 0.34411 | 0.0 | 0.72 Other | | 0.04048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551418 ave 551418 max 551418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551418 Ave neighs/atom = 137.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232435051042, Press = 2.23050011950242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -9077.0344 -9077.0344 -9244.2472 -9244.2472 323.48453 323.48453 95132.291 95132.291 -6872.401 -6872.401 535000 -9073.3132 -9073.3132 -9241.9541 -9241.9541 326.24736 326.24736 95035.43 95035.43 763.51816 763.51816 Loop time of 46.3247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.868 hours/ns, 21.587 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.721 | 45.721 | 45.721 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45719 | 0.45719 | 0.45719 | 0.0 | 0.99 Other | | 0.0406 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550068 ave 550068 max 550068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550068 Ave neighs/atom = 137.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230690587826, Press = 2.29920282052533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -9073.3132 -9073.3132 -9241.9541 -9241.9541 326.24736 326.24736 95035.43 95035.43 763.51816 763.51816 536000 -9073.2846 -9073.2846 -9244.2643 -9244.2643 330.77186 330.77186 95044.055 95044.055 -1101.5093 -1101.5093 Loop time of 45.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.708 hours/ns, 21.858 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.356 | 45.356 | 45.356 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086137 | 0.086137 | 0.086137 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26692 | 0.26692 | 0.26692 | 0.0 | 0.58 Other | | 0.04054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550900 ave 550900 max 550900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550900 Ave neighs/atom = 137.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234117579726, Press = 2.26187036759198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -9073.2846 -9073.2846 -9244.2643 -9244.2643 330.77186 330.77186 95044.055 95044.055 -1101.5093 -1101.5093 537000 -9073.4367 -9073.4367 -9244.2231 -9244.2231 330.39779 330.39779 95039.745 95039.745 -85.499251 -85.499251 Loop time of 43.388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.052 hours/ns, 23.048 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.635 | 42.635 | 42.635 | 0.0 | 98.27 Neigh | 0.039068 | 0.039068 | 0.039068 | 0.0 | 0.09 Comm | 0.086829 | 0.086829 | 0.086829 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.56574 | 0.56574 | 0.56574 | 0.0 | 1.30 Other | | 0.06102 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550476 ave 550476 max 550476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550476 Ave neighs/atom = 137.619 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232722635699, Press = 2.28662337535013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -9073.4367 -9073.4367 -9244.2231 -9244.2231 330.39779 330.39779 95039.745 95039.745 -85.499251 -85.499251 538000 -9076.6017 -9076.6017 -9246.9915 -9246.9915 329.63066 329.63066 94979.83 94979.83 1998.8127 1998.8127 Loop time of 41.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.495 hours/ns, 24.165 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.92 | 40.92 | 40.92 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086442 | 0.086442 | 0.086442 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33468 | 0.33468 | 0.33468 | 0.0 | 0.81 Other | | 0.04044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550606 ave 550606 max 550606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550606 Ave neighs/atom = 137.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233928890088, Press = 2.28102395711553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -9076.6017 -9076.6017 -9246.9915 -9246.9915 329.63066 329.63066 94979.83 94979.83 1998.8127 1998.8127 539000 -9069.5813 -9069.5813 -9242.3941 -9242.3941 334.31806 334.31806 94980.373 94980.373 3548.3198 3548.3198 Loop time of 39.1489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.875 hours/ns, 25.543 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.757 | 38.757 | 38.757 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046607 | 0.046607 | 0.046607 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26443 | 0.26443 | 0.26443 | 0.0 | 0.68 Other | | 0.08069 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551424 ave 551424 max 551424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551424 Ave neighs/atom = 137.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238092476953, Press = 2.35264544085567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -9069.5813 -9069.5813 -9242.3941 -9242.3941 334.31806 334.31806 94980.373 94980.373 3548.3198 3548.3198 540000 -9074.3891 -9074.3891 -9246.5762 -9246.5762 333.10757 333.10757 95086.829 95086.829 -763.15567 -763.15567 Loop time of 33.5681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.324 hours/ns, 29.790 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.146 | 33.146 | 33.146 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086676 | 0.086676 | 0.086676 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29492 | 0.29492 | 0.29492 | 0.0 | 0.88 Other | | 0.04087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551046 ave 551046 max 551046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551046 Ave neighs/atom = 137.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236633022598, Press = 2.25212558426747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -9074.3891 -9074.3891 -9246.5762 -9246.5762 333.10757 333.10757 95086.829 95086.829 -763.15567 -763.15567 541000 -9070.4629 -9070.4629 -9243.7605 -9243.7605 335.25596 335.25596 95057.703 95057.703 712.4314 712.4314 Loop time of 33.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.292 hours/ns, 29.894 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.041 | 33.041 | 33.041 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086431 | 0.086431 | 0.086431 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28327 | 0.28327 | 0.28327 | 0.0 | 0.85 Other | | 0.04055 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550500 ave 550500 max 550500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550500 Ave neighs/atom = 137.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239703612428, Press = 2.2904595920648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -9070.4629 -9070.4629 -9243.7605 -9243.7605 335.25596 335.25596 95057.703 95057.703 712.4314 712.4314 542000 -9080.2634 -9080.2634 -9250.1864 -9250.1864 328.72756 328.72756 95067.677 95067.677 -1301.9654 -1301.9654 Loop time of 34.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.520 ns/day, 9.522 hours/ns, 29.172 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.968 | 33.968 | 33.968 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066877 | 0.066877 | 0.066877 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.65 Other | | 0.02046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550708 ave 550708 max 550708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550708 Ave neighs/atom = 137.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.239130431657, Press = 2.2235148913714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -9080.2634 -9080.2634 -9250.1864 -9250.1864 328.72756 328.72756 95067.677 95067.677 -1301.9654 -1301.9654 543000 -9072.2288 -9072.2288 -9245.3652 -9245.3652 334.94398 334.94398 95007.364 95007.364 4470.6744 4470.6744 Loop time of 27.6153 on 1 procs for 1000 steps with 4000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.212 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.367 | 27.367 | 27.367 | 0.0 | 99.10 Neigh | 0.018877 | 0.018877 | 0.018877 | 0.0 | 0.07 Comm | 0.04704 | 0.04704 | 0.04704 | 0.0 | 0.17 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.59 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551162 ave 551162 max 551162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551162 Ave neighs/atom = 137.791 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236239178406, Press = 2.34315201888905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -9072.2288 -9072.2288 -9245.3652 -9245.3652 334.94398 334.94398 95007.364 95007.364 4470.6744 4470.6744 544000 -9082.6322 -9082.6322 -9251.6131 -9251.6131 326.90487 326.90487 95049.252 95049.252 173.12328 173.12328 Loop time of 25.9444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.544 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.649 | 25.649 | 25.649 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046541 | 0.046541 | 0.046541 | 0.0 | 0.18 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 0.88 Other | | 0.02074 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550718 ave 550718 max 550718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550718 Ave neighs/atom = 137.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233274408954, Press = 2.25313366021396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -9082.6322 -9082.6322 -9251.6131 -9251.6131 326.90487 326.90487 95049.252 95049.252 173.12328 173.12328 545000 -9075.9131 -9075.9131 -9248.5044 -9248.5044 333.88951 333.88951 95076.267 95076.267 681.76266 681.76266 Loop time of 26.7494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.384 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.516 | 26.516 | 26.516 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047216 | 0.047216 | 0.047216 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16524 | 0.16524 | 0.16524 | 0.0 | 0.62 Other | | 0.02113 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550520 ave 550520 max 550520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550520 Ave neighs/atom = 137.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233193217586, Press = 2.27059893335954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -9075.9131 -9075.9131 -9248.5044 -9248.5044 333.88951 333.88951 95076.267 95076.267 681.76266 681.76266 546000 -9071.5007 -9071.5007 -9245.7575 -9245.7575 337.1116 337.1116 95098.64 95098.64 -1890.0502 -1890.0502 Loop time of 26.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.125 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.957 | 25.957 | 25.957 | 0.0 | 98.96 Neigh | 0.019012 | 0.019012 | 0.019012 | 0.0 | 0.07 Comm | 0.067217 | 0.067217 | 0.067217 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.63 Other | | 0.02055 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550996 ave 550996 max 550996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550996 Ave neighs/atom = 137.749 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233129487577, Press = 2.26708150660345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -9071.5007 -9071.5007 -9245.7575 -9245.7575 337.1116 337.1116 95098.64 95098.64 -1890.0502 -1890.0502 547000 -9073.5989 -9073.5989 -9247.4752 -9247.4752 336.37555 336.37555 95108.504 95108.504 -340.53263 -340.53263 Loop time of 25.6035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.375 ns/day, 7.112 hours/ns, 39.057 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.3 | 25.3 | 25.3 | 0.0 | 98.82 Neigh | 0.018933 | 0.018933 | 0.018933 | 0.0 | 0.07 Comm | 0.047606 | 0.047606 | 0.047606 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21607 | 0.21607 | 0.21607 | 0.0 | 0.84 Other | | 0.02037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550946 ave 550946 max 550946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550946 Ave neighs/atom = 137.737 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238841558515, Press = 2.27527477670018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -9073.5989 -9073.5989 -9247.4752 -9247.4752 336.37555 336.37555 95108.504 95108.504 -340.53263 -340.53263 548000 -9077.1521 -9077.1521 -9246.92 -9246.92 328.42741 328.42741 94968.831 94968.831 3845.2276 3845.2276 Loop time of 39.1013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.861 hours/ns, 25.575 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.671 | 38.671 | 38.671 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30302 | 0.30302 | 0.30302 | 0.0 | 0.77 Other | | 0.02043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550128 ave 550128 max 550128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550128 Ave neighs/atom = 137.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236713750834, Press = 2.31288519854872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -9077.1521 -9077.1521 -9246.92 -9246.92 328.42741 328.42741 94968.831 94968.831 3845.2276 3845.2276 549000 -9076.7657 -9076.7657 -9248.8003 -9248.8003 332.81254 332.81254 95096.595 95096.595 1510.7476 1510.7476 Loop time of 51.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.420 hours/ns, 19.263 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.303 | 51.303 | 51.303 | 0.0 | 98.83 Neigh | 0.055949 | 0.055949 | 0.055949 | 0.0 | 0.11 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48602 | 0.48602 | 0.48602 | 0.0 | 0.94 Other | | 0.02053 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550638 ave 550638 max 550638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550638 Ave neighs/atom = 137.66 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232511498768, Press = 2.28535880990642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -9076.7657 -9076.7657 -9248.8003 -9248.8003 332.81254 332.81254 95096.595 95096.595 1510.7476 1510.7476 550000 -9075.5829 -9075.5829 -9242.7255 -9242.7255 323.34879 323.34879 95078.759 95078.759 4780.8289 4780.8289 Loop time of 50.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.034 hours/ns, 19.793 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.837 | 49.837 | 49.837 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50946 | 0.50946 | 0.50946 | 0.0 | 1.01 Other | | 0.04042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550514 ave 550514 max 550514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550514 Ave neighs/atom = 137.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232244219283, Press = 2.27432515615202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -9075.5829 -9075.5829 -9242.7255 -9242.7255 323.34879 323.34879 95078.759 95078.759 4780.8289 4780.8289 551000 -9079.0782 -9079.0782 -9249.1016 -9249.1016 328.9219 328.9219 95164.901 95164.901 2796.4692 2796.4692 Loop time of 50.1476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.930 hours/ns, 19.941 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.578 | 49.578 | 49.578 | 0.0 | 98.86 Neigh | 0.03801 | 0.03801 | 0.03801 | 0.0 | 0.08 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34411 | 0.34411 | 0.34411 | 0.0 | 0.69 Other | | 0.08045 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550126 ave 550126 max 550126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550126 Ave neighs/atom = 137.531 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228310094762, Press = 2.29155651861427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -9079.0782 -9079.0782 -9249.1016 -9249.1016 328.9219 328.9219 95164.901 95164.901 2796.4692 2796.4692 552000 -9072.7002 -9072.7002 -9243.6045 -9243.6045 330.6258 330.6258 95053.757 95053.757 18.896835 18.896835 Loop time of 50.9969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.166 hours/ns, 19.609 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.391 | 50.391 | 50.391 | 0.0 | 98.81 Neigh | 0.033832 | 0.033832 | 0.033832 | 0.0 | 0.07 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42526 | 0.42526 | 0.42526 | 0.0 | 0.83 Other | | 0.0404 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550472 ave 550472 max 550472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550472 Ave neighs/atom = 137.618 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224965439821, Press = 2.23693636056538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -9072.7002 -9072.7002 -9243.6045 -9243.6045 330.6258 330.6258 95053.757 95053.757 18.896835 18.896835 553000 -9069.3931 -9069.3931 -9245.8048 -9245.8048 341.28039 341.28039 95013.859 95013.859 -288.63385 -288.63385 Loop time of 49.1328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.648 hours/ns, 20.353 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.594 | 48.594 | 48.594 | 0.0 | 98.90 Neigh | 0.049265 | 0.049265 | 0.049265 | 0.0 | 0.10 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28464 | 0.28464 | 0.28464 | 0.0 | 0.58 Other | | 0.09812 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550482 ave 550482 max 550482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550482 Ave neighs/atom = 137.62 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225003839362, Press = 2.2660254484133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -9069.3931 -9069.3931 -9245.8048 -9245.8048 341.28039 341.28039 95013.859 95013.859 -288.63385 -288.63385 554000 -9077.0128 -9077.0128 -9249.7361 -9249.7361 334.14489 334.14489 95130.323 95130.323 789.74983 789.74983 Loop time of 48.535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.482 hours/ns, 20.604 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.062 | 48.062 | 48.062 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046482 | 0.046482 | 0.046482 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38568 | 0.38568 | 0.38568 | 0.0 | 0.79 Other | | 0.04051 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550862 ave 550862 max 550862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550862 Ave neighs/atom = 137.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227343587794, Press = 2.23450960418305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -9077.0128 -9077.0128 -9249.7361 -9249.7361 334.14489 334.14489 95130.323 95130.323 789.74983 789.74983 555000 -9069.7155 -9069.7155 -9244.6164 -9244.6164 338.35774 338.35774 94998.194 94998.194 280.01379 280.01379 Loop time of 49.014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.615 hours/ns, 20.402 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.441 | 48.441 | 48.441 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08634 | 0.08634 | 0.08634 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4256 | 0.4256 | 0.4256 | 0.0 | 0.87 Other | | 0.06059 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550232 ave 550232 max 550232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550232 Ave neighs/atom = 137.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230670114025, Press = 2.20792246991883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -9069.7155 -9069.7155 -9244.6164 -9244.6164 338.35774 338.35774 94998.194 94998.194 280.01379 280.01379 556000 -9073.5123 -9073.5123 -9249.4931 -9249.4931 340.44664 340.44664 95116.181 95116.181 -3625.8445 -3625.8445 Loop time of 45.222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.562 hours/ns, 22.113 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.717 | 44.717 | 44.717 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096114 | 0.096114 | 0.096114 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30769 | 0.30769 | 0.30769 | 0.0 | 0.68 Other | | 0.1015 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550900 ave 550900 max 550900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550900 Ave neighs/atom = 137.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230242387294, Press = 2.21189024417737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -9073.5123 -9073.5123 -9249.4931 -9249.4931 340.44664 340.44664 95116.181 95116.181 -3625.8445 -3625.8445 557000 -9074.0261 -9074.0261 -9247.6608 -9247.6608 335.90799 335.90799 95045.491 95045.491 1287.5529 1287.5529 Loop time of 45.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.677 hours/ns, 21.913 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.184 | 45.184 | 45.184 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086348 | 0.086348 | 0.086348 | 0.0 | 0.19 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.34473 | 0.34473 | 0.34473 | 0.0 | 0.76 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550588 ave 550588 max 550588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550588 Ave neighs/atom = 137.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230221833628, Press = 2.19441516495559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -9074.0261 -9074.0261 -9247.6608 -9247.6608 335.90799 335.90799 95045.491 95045.491 1287.5529 1287.5529 558000 -9080.6019 -9080.6019 -9253.0464 -9253.0464 333.60558 333.60558 95060.688 95060.688 494.51214 494.51214 Loop time of 43.0563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.511 | 42.511 | 42.511 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076263 | 0.076263 | 0.076263 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44875 | 0.44875 | 0.44875 | 0.0 | 1.04 Other | | 0.02053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550746 ave 550746 max 550746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550746 Ave neighs/atom = 137.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228832411558, Press = 2.22525284130602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -9080.6019 -9080.6019 -9253.0464 -9253.0464 333.60558 333.60558 95060.688 95060.688 494.51214 494.51214 559000 -9073.5517 -9073.5517 -9246.901 -9246.901 335.35597 335.35597 95140.681 95140.681 1012.7624 1012.7624 Loop time of 38.0923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.252 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.7 | 37.7 | 37.7 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066008 | 0.066008 | 0.066008 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28417 | 0.28417 | 0.28417 | 0.0 | 0.75 Other | | 0.0421 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550482 ave 550482 max 550482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550482 Ave neighs/atom = 137.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228525450015, Press = 2.20475280202602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -9073.5517 -9073.5517 -9246.901 -9246.901 335.35597 335.35597 95140.681 95140.681 1012.7624 1012.7624 560000 -9069.4165 -9069.4165 -9241.7729 -9241.7729 333.435 333.435 95145.219 95145.219 -1916.5383 -1916.5383 Loop time of 41.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.581 hours/ns, 23.987 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.248 | 41.248 | 41.248 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066918 | 0.066918 | 0.066918 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33399 | 0.33399 | 0.33399 | 0.0 | 0.80 Other | | 0.04086 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550002 ave 550002 max 550002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550002 Ave neighs/atom = 137.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229612976577, Press = 2.18891537883458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -9069.4165 -9069.4165 -9241.7729 -9241.7729 333.435 333.435 95145.219 95145.219 -1916.5383 -1916.5383 561000 -9074.3175 -9074.3175 -9247.6144 -9247.6144 335.25445 335.25445 95042.466 95042.466 803.37267 803.37267 Loop time of 37.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.540 hours/ns, 26.354 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.599 | 37.599 | 37.599 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08584 | 0.08584 | 0.08584 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21993 | 0.21993 | 0.21993 | 0.0 | 0.58 Other | | 0.04025 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550170 ave 550170 max 550170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550170 Ave neighs/atom = 137.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231361858567, Press = 2.16243039290969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -9074.3175 -9074.3175 -9247.6144 -9247.6144 335.25445 335.25445 95042.466 95042.466 803.37267 803.37267 562000 -9077.0423 -9077.0423 -9250.5342 -9250.5342 335.6319 335.6319 94998.896 94998.896 1985.9699 1985.9699 Loop time of 38.6943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.748 hours/ns, 25.844 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.28 | 38.28 | 38.28 | 0.0 | 98.93 Neigh | 0.019133 | 0.019133 | 0.019133 | 0.0 | 0.05 Comm | 0.086655 | 0.086655 | 0.086655 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28809 | 0.28809 | 0.28809 | 0.0 | 0.74 Other | | 0.02045 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550284 ave 550284 max 550284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550284 Ave neighs/atom = 137.571 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235651214148, Press = 2.22917575168607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -9077.0423 -9077.0423 -9250.5342 -9250.5342 335.6319 335.6319 94998.896 94998.896 1985.9699 1985.9699 563000 -9070.204 -9070.204 -9246.7221 -9246.7221 341.48606 341.48606 95131.552 95131.552 -840.90138 -840.90138 Loop time of 35.8919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.407 ns/day, 9.970 hours/ns, 27.861 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.479 | 35.479 | 35.479 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26533 | 0.26533 | 0.26533 | 0.0 | 0.74 Other | | 0.04061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550970 ave 550970 max 550970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550970 Ave neighs/atom = 137.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235862107385, Press = 2.197750456533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -9070.204 -9070.204 -9246.7221 -9246.7221 341.48606 341.48606 95131.552 95131.552 -840.90138 -840.90138 564000 -9074.6107 -9074.6107 -9248.8839 -9248.8839 337.14331 337.14331 95043.632 95043.632 -96.852924 -96.852924 Loop time of 34.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.512 hours/ns, 29.202 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.832 | 33.832 | 33.832 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086681 | 0.086681 | 0.086681 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.83 Other | | 0.04066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550058 ave 550058 max 550058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550058 Ave neighs/atom = 137.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235028420571, Press = 2.21660797872988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -9074.6107 -9074.6107 -9248.8839 -9248.8839 337.14331 337.14331 95043.632 95043.632 -96.852924 -96.852924 565000 -9072.3486 -9072.3486 -9248.5162 -9248.5162 340.80823 340.80823 95189.184 95189.184 -2004.8045 -2004.8045 Loop time of 31.1942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.770 ns/day, 8.665 hours/ns, 32.057 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.891 | 30.891 | 30.891 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066864 | 0.066864 | 0.066864 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21523 | 0.21523 | 0.21523 | 0.0 | 0.69 Other | | 0.02086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550584 ave 550584 max 550584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550584 Ave neighs/atom = 137.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233066814347, Press = 2.1859807972369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -9072.3486 -9072.3486 -9248.5162 -9248.5162 340.80823 340.80823 95189.184 95189.184 -2004.8045 -2004.8045 566000 -9080.0795 -9080.0795 -9248.4261 -9248.4261 325.67789 325.67789 95103.572 95103.572 895.02173 895.02173 Loop time of 30.6963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.527 hours/ns, 32.577 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.364 | 30.364 | 30.364 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046998 | 0.046998 | 0.046998 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26459 | 0.26459 | 0.26459 | 0.0 | 0.86 Other | | 0.02073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549928 ave 549928 max 549928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549928 Ave neighs/atom = 137.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233280163809, Press = 2.1741404607239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -9080.0795 -9080.0795 -9248.4261 -9248.4261 325.67789 325.67789 95103.572 95103.572 895.02173 895.02173 567000 -9075.1835 -9075.1835 -9249.8764 -9249.8764 337.95535 337.95535 95145.954 95145.954 -557.79277 -557.79277 Loop time of 29.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.906 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.143 | 29.143 | 29.143 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086979 | 0.086979 | 0.086979 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24266 | 0.24266 | 0.24266 | 0.0 | 0.82 Other | | 0.0204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550070 ave 550070 max 550070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550070 Ave neighs/atom = 137.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232893685971, Press = 2.23673061280436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -9075.1835 -9075.1835 -9249.8764 -9249.8764 337.95535 337.95535 95145.954 95145.954 -557.79277 -557.79277 568000 -9078.0589 -9078.0589 -9250.1238 -9250.1238 332.87122 332.87122 95066.719 95066.719 2744.2522 2744.2522 Loop time of 30.3804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.439 hours/ns, 32.916 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.005 | 30.005 | 30.005 | 0.0 | 98.76 Neigh | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.08 Comm | 0.047464 | 0.047464 | 0.047464 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 0.94 Other | | 0.02062 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550242 ave 550242 max 550242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550242 Ave neighs/atom = 137.56 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233418951428, Press = 2.18639796273578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -9078.0589 -9078.0589 -9250.1238 -9250.1238 332.87122 332.87122 95066.719 95066.719 2744.2522 2744.2522 569000 -9080.4262 -9080.4262 -9250.7998 -9250.7998 329.59927 329.59927 94970.821 94970.821 1719.4068 1719.4068 Loop time of 29.5736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.922 ns/day, 8.215 hours/ns, 33.814 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.221 | 29.221 | 29.221 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086477 | 0.086477 | 0.086477 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24518 | 0.24518 | 0.24518 | 0.0 | 0.83 Other | | 0.02053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550450 ave 550450 max 550450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550450 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229533303199, Press = 2.18840670608762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -9080.4262 -9080.4262 -9250.7998 -9250.7998 329.59927 329.59927 94970.821 94970.821 1719.4068 1719.4068 570000 -9073.5999 -9073.5999 -9246.6649 -9246.6649 334.80604 334.80604 95147.43 95147.43 -1402.2816 -1402.2816 Loop time of 31.3091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.760 ns/day, 8.697 hours/ns, 31.940 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.987 | 30.987 | 30.987 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066774 | 0.066774 | 0.066774 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23436 | 0.23436 | 0.23436 | 0.0 | 0.75 Other | | 0.02061 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550992 ave 550992 max 550992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550992 Ave neighs/atom = 137.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229256773577, Press = 2.15392339721391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -9073.5999 -9073.5999 -9246.6649 -9246.6649 334.80604 334.80604 95147.43 95147.43 -1402.2816 -1402.2816 571000 -9071.3211 -9071.3211 -9243.2211 -9243.2211 332.55223 332.55223 95138.066 95138.066 -1010.2276 -1010.2276 Loop time of 29.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.307 hours/ns, 33.438 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.533 | 29.533 | 29.533 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087071 | 0.087071 | 0.087071 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24505 | 0.24505 | 0.24505 | 0.0 | 0.82 Other | | 0.0408 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550100 ave 550100 max 550100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550100 Ave neighs/atom = 137.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229543308786, Press = 2.09312138026774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -9071.3211 -9071.3211 -9243.2211 -9243.2211 332.55223 332.55223 95138.066 95138.066 -1010.2276 -1010.2276 572000 -9072.8 -9072.8 -9247.3324 -9247.3324 337.64484 337.64484 95076.126 95076.126 -3596.2439 -3596.2439 Loop time of 28.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.212 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.067 | 28.067 | 28.067 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067234 | 0.067234 | 0.067234 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24452 | 0.24452 | 0.24452 | 0.0 | 0.86 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550310 ave 550310 max 550310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550310 Ave neighs/atom = 137.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232205136009, Press = 2.11623907272266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -9072.8 -9072.8 -9247.3324 -9247.3324 337.64484 337.64484 95076.126 95076.126 -3596.2439 -3596.2439 573000 -9075.9701 -9075.9701 -9249.9249 -9249.9249 336.52727 336.52727 95079.315 95079.315 -1679.4478 -1679.4478 Loop time of 32.831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.120 hours/ns, 30.459 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066623 | 0.066623 | 0.066623 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28435 | 0.28435 | 0.28435 | 0.0 | 0.87 Other | | 0.02058 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550428 ave 550428 max 550428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550428 Ave neighs/atom = 137.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232982304136, Press = 2.13968672206094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -9075.9701 -9075.9701 -9249.9249 -9249.9249 336.52727 336.52727 95079.315 95079.315 -1679.4478 -1679.4478 574000 -9073.1769 -9073.1769 -9246.8323 -9246.8323 335.94815 335.94815 95084.983 95084.983 242.5808 242.5808 Loop time of 42.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.924 hours/ns, 23.296 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.343 | 42.343 | 42.343 | 0.0 | 98.64 Neigh | 0.03864 | 0.03864 | 0.03864 | 0.0 | 0.09 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31706 | 0.31706 | 0.31706 | 0.0 | 0.74 Other | | 0.08055 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550272 ave 550272 max 550272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550272 Ave neighs/atom = 137.568 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234475723836, Press = 2.11590716180367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -9073.1769 -9073.1769 -9246.8323 -9246.8323 335.94815 335.94815 95084.983 95084.983 242.5808 242.5808 575000 -9076.4759 -9076.4759 -9249.7273 -9249.7273 335.16666 335.16666 95005.061 95005.061 3077.7012 3077.7012 Loop time of 45.5098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.642 hours/ns, 21.973 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.028 | 45.028 | 45.028 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079748 | 0.079748 | 0.079748 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.79 Other | | 0.04063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550640 ave 550640 max 550640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550640 Ave neighs/atom = 137.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234328710984, Press = 2.21365465177799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -9076.4759 -9076.4759 -9249.7273 -9249.7273 335.16666 335.16666 95005.061 95005.061 3077.7012 3077.7012 576000 -9082.5547 -9082.5547 -9253.4046 -9253.4046 330.52072 330.52072 95113.58 95113.58 615.1389 615.1389 Loop time of 55.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.37 | 55.37 | 55.37 | 0.0 | 98.97 Neigh | 0.048617 | 0.048617 | 0.048617 | 0.0 | 0.09 Comm | 0.18578 | 0.18578 | 0.18578 | 0.0 | 0.33 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.32075 | 0.32075 | 0.32075 | 0.0 | 0.57 Other | | 0.02021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550878 ave 550878 max 550878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550878 Ave neighs/atom = 137.72 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232267129116, Press = 2.19217780656077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -9082.5547 -9082.5547 -9253.4046 -9253.4046 330.52072 330.52072 95113.58 95113.58 615.1389 615.1389 577000 -9077.821 -9077.821 -9248.9399 -9248.9399 331.04114 331.04114 95115.712 95115.712 -701.05704 -701.05704 Loop time of 53.3861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.829 hours/ns, 18.731 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.795 | 52.795 | 52.795 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39094 | 0.39094 | 0.39094 | 0.0 | 0.73 Other | | 0.08022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550444 ave 550444 max 550444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550444 Ave neighs/atom = 137.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23100694237, Press = 2.13357514103941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -9077.821 -9077.821 -9248.9399 -9248.9399 331.04114 331.04114 95115.712 95115.712 -701.05704 -701.05704 578000 -9081.4872 -9081.4872 -9250.1139 -9250.1139 326.21967 326.21967 95096.607 95096.607 275.07991 275.07991 Loop time of 53.5739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.666 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.088 | 53.088 | 53.088 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085062 | 0.085062 | 0.085062 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36048 | 0.36048 | 0.36048 | 0.0 | 0.67 Other | | 0.04021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550318 ave 550318 max 550318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550318 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225524376169, Press = 2.14734245053941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -9081.4872 -9081.4872 -9250.1139 -9250.1139 326.21967 326.21967 95096.607 95096.607 275.07991 275.07991 579000 -9074.1708 -9074.1708 -9247.6061 -9247.6061 335.5223 335.5223 95126.531 95126.531 -3585.8959 -3585.8959 Loop time of 55.5752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.438 hours/ns, 17.994 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.048 | 55.048 | 55.048 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085913 | 0.085913 | 0.085913 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40121 | 0.40121 | 0.40121 | 0.0 | 0.72 Other | | 0.04027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550130 ave 550130 max 550130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550130 Ave neighs/atom = 137.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224893184183, Press = 2.13479782176685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -9074.1708 -9074.1708 -9247.6061 -9247.6061 335.5223 335.5223 95126.531 95126.531 -3585.8959 -3585.8959 580000 -9074.1778 -9074.1778 -9249.6646 -9249.6646 339.49114 339.49114 95087.879 95087.879 674.99864 674.99864 Loop time of 54.0225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.006 hours/ns, 18.511 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.377 | 53.377 | 53.377 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44015 | 0.44015 | 0.44015 | 0.0 | 0.81 Other | | 0.0603 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550224 ave 550224 max 550224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550224 Ave neighs/atom = 137.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222279068221, Press = 2.12945442452872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -9074.1778 -9074.1778 -9249.6646 -9249.6646 339.49114 339.49114 95087.879 95087.879 674.99864 674.99864 581000 -9077.3288 -9077.3288 -9251.4451 -9251.4451 336.8399 336.8399 95075.496 95075.496 1121.6435 1121.6435 Loop time of 52.5957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.610 hours/ns, 19.013 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.937 | 51.937 | 51.937 | 0.0 | 98.75 Neigh | 0.0811 | 0.0811 | 0.0811 | 0.0 | 0.15 Comm | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4413 | 0.4413 | 0.4413 | 0.0 | 0.84 Other | | 0.02 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550310 ave 550310 max 550310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550310 Ave neighs/atom = 137.577 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.219163558368, Press = 2.0922375538829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -9077.3288 -9077.3288 -9251.4451 -9251.4451 336.8399 336.8399 95075.496 95075.496 1121.6435 1121.6435 582000 -9079.4395 -9079.4395 -9248.2615 -9248.2615 326.59758 326.59758 95099.146 95099.146 -289.48981 -289.48981 Loop time of 53.6428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.901 hours/ns, 18.642 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.02 | 53.02 | 53.02 | 0.0 | 98.84 Neigh | 0.057678 | 0.057678 | 0.057678 | 0.0 | 0.11 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43887 | 0.43887 | 0.43887 | 0.0 | 0.82 Other | | 0.02021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550166 ave 550166 max 550166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550166 Ave neighs/atom = 137.542 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218080573985, Press = 2.07112048362585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -9079.4395 -9079.4395 -9248.2615 -9248.2615 326.59758 326.59758 95099.146 95099.146 -289.48981 -289.48981 583000 -9066.1651 -9066.1651 -9243.0337 -9243.0337 342.16419 342.16419 95107.926 95107.926 -910.52938 -910.52938 Loop time of 53.2259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.788 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.619 | 52.619 | 52.619 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12538 | 0.12538 | 0.12538 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.46119 | 0.46119 | 0.46119 | 0.0 | 0.87 Other | | 0.0201 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550580 ave 550580 max 550580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550580 Ave neighs/atom = 137.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.219141523751, Press = 2.0756994993307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -9066.1651 -9066.1651 -9243.0337 -9243.0337 342.16419 342.16419 95107.926 95107.926 -910.52938 -910.52938 584000 -9077.9415 -9077.9415 -9250.1747 -9250.1747 333.19685 333.19685 95058.501 95058.501 3186.1399 3186.1399 Loop time of 53.2962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.804 hours/ns, 18.763 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.71 | 52.71 | 52.71 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06519 | 0.06519 | 0.06519 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42082 | 0.42082 | 0.42082 | 0.0 | 0.79 Other | | 0.1002 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550416 ave 550416 max 550416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550416 Ave neighs/atom = 137.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221140581739, Press = 2.10816130731864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -9077.9415 -9077.9415 -9250.1747 -9250.1747 333.19685 333.19685 95058.501 95058.501 3186.1399 3186.1399 585000 -9077.0633 -9077.0633 -9249.0518 -9249.0518 332.72338 332.72338 95109.928 95109.928 760.71525 760.71525 Loop time of 53.4977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.860 hours/ns, 18.692 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.092 | 53.092 | 53.092 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30047 | 0.30047 | 0.30047 | 0.0 | 0.56 Other | | 0.04047 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550852 ave 550852 max 550852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550852 Ave neighs/atom = 137.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221893653439, Press = 2.15259197598819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -9077.0633 -9077.0633 -9249.0518 -9249.0518 332.72338 332.72338 95109.928 95109.928 760.71525 760.71525 586000 -9075.8447 -9075.8447 -9248.0041 -9248.0041 333.05394 333.05394 95041.022 95041.022 -709.67107 -709.67107 Loop time of 53.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.797 hours/ns, 18.772 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.791 | 52.791 | 52.791 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087894 | 0.087894 | 0.087894 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35054 | 0.35054 | 0.35054 | 0.0 | 0.66 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550370 ave 550370 max 550370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550370 Ave neighs/atom = 137.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224974138324, Press = 2.12531217752591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -9075.8447 -9075.8447 -9248.0041 -9248.0041 333.05394 333.05394 95041.022 95041.022 -709.67107 -709.67107 587000 -9070.012 -9070.012 -9243.3103 -9243.3103 335.25722 335.25722 95159.856 95159.856 -2210.3114 -2210.3114 Loop time of 51.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.468 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.845 | 50.845 | 50.845 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074982 | 0.074982 | 0.074982 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34912 | 0.34912 | 0.34912 | 0.0 | 0.68 Other | | 0.09758 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550916 ave 550916 max 550916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550916 Ave neighs/atom = 137.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22594491144, Press = 2.0660179166793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -9070.012 -9070.012 -9243.3103 -9243.3103 335.25722 335.25722 95159.856 95159.856 -2210.3114 -2210.3114 588000 -9079.3093 -9079.3093 -9252.5468 -9252.5468 335.13979 335.13979 95066.429 95066.429 2186.9467 2186.9467 Loop time of 52.9547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.710 hours/ns, 18.884 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.44 | 52.44 | 52.44 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064707 | 0.064707 | 0.064707 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43003 | 0.43003 | 0.43003 | 0.0 | 0.81 Other | | 0.01997 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550108 ave 550108 max 550108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550108 Ave neighs/atom = 137.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228232385885, Press = 2.12701897734817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -9079.3093 -9079.3093 -9252.5468 -9252.5468 335.13979 335.13979 95066.429 95066.429 2186.9467 2186.9467 589000 -9071.4121 -9071.4121 -9246.7553 -9246.7553 339.21319 339.21319 95112.568 95112.568 474.50926 474.50926 Loop time of 51.9444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.429 hours/ns, 19.251 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.438 | 51.438 | 51.438 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36044 | 0.36044 | 0.36044 | 0.0 | 0.69 Other | | 0.02023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550542 ave 550542 max 550542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550542 Ave neighs/atom = 137.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229424825853, Press = 2.08353233637333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -9071.4121 -9071.4121 -9246.7553 -9246.7553 339.21319 339.21319 95112.568 95112.568 474.50926 474.50926 590000 -9074.6431 -9074.6431 -9249.2466 -9249.2466 337.78224 337.78224 95170.144 95170.144 -1197.9043 -1197.9043 Loop time of 50.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.023 hours/ns, 19.809 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.908 | 49.908 | 49.908 | 0.0 | 98.86 Neigh | 0.037697 | 0.037697 | 0.037697 | 0.0 | 0.07 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 0.67 Other | | 0.06007 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550560 ave 550560 max 550560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550560 Ave neighs/atom = 137.64 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228392100099, Press = 2.09535648989171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -9074.6431 -9074.6431 -9249.2466 -9249.2466 337.78224 337.78224 95170.144 95170.144 -1197.9043 -1197.9043 591000 -9079.2457 -9079.2457 -9250.5487 -9250.5487 331.3973 331.3973 95059.915 95059.915 989.81144 989.81144 Loop time of 50.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.000 hours/ns, 19.841 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.786 | 49.786 | 49.786 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084829 | 0.084829 | 0.084829 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.509 | 0.509 | 0.509 | 0.0 | 1.01 Other | | 0.01994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549940 ave 549940 max 549940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549940 Ave neighs/atom = 137.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227975847742, Press = 2.06185022228221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -9079.2457 -9079.2457 -9250.5487 -9250.5487 331.3973 331.3973 95059.915 95059.915 989.81144 989.81144 592000 -9075.1023 -9075.1023 -9245.1995 -9245.1995 329.06457 329.06457 95093.353 95093.353 950.28681 950.28681 Loop time of 50.39 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.997 hours/ns, 19.845 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.853 | 49.853 | 49.853 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095428 | 0.095428 | 0.095428 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4009 | 0.4009 | 0.4009 | 0.0 | 0.80 Other | | 0.0402 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550434 ave 550434 max 550434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550434 Ave neighs/atom = 137.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231070295891, Press = 2.088277681767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -9075.1023 -9075.1023 -9245.1995 -9245.1995 329.06457 329.06457 95093.353 95093.353 950.28681 950.28681 593000 -9075.2431 -9075.2431 -9251.2004 -9251.2004 340.40117 340.40117 95103.209 95103.209 -2641.7865 -2641.7865 Loop time of 59.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.588 hours/ns, 16.745 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.202 | 59.202 | 59.202 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32013 | 0.32013 | 0.32013 | 0.0 | 0.54 Other | | 0.05015 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550526 ave 550526 max 550526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550526 Ave neighs/atom = 137.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232146888696, Press = 2.07870159266127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -9075.2431 -9075.2431 -9251.2004 -9251.2004 340.40117 340.40117 95103.209 95103.209 -2641.7865 -2641.7865 594000 -9078.5263 -9078.5263 -9251.1164 -9251.1164 333.88729 333.88729 95166.135 95166.135 -1579.7237 -1579.7237 Loop time of 58.6099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.281 hours/ns, 17.062 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.016 | 58.016 | 58.016 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18597 | 0.18597 | 0.18597 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38816 | 0.38816 | 0.38816 | 0.0 | 0.66 Other | | 0.02023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550246 ave 550246 max 550246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550246 Ave neighs/atom = 137.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233095043824, Press = 2.04400798600165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -9078.5263 -9078.5263 -9251.1164 -9251.1164 333.88729 333.88729 95166.135 95166.135 -1579.7237 -1579.7237 595000 -9070.646 -9070.646 -9245.5481 -9245.5481 338.35991 338.35991 95151.109 95151.109 -3940.2572 -3940.2572 Loop time of 57.5657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.990 hours/ns, 17.371 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.916 | 56.916 | 56.916 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4939 | 0.4939 | 0.4939 | 0.0 | 0.86 Other | | 0.02002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549908 ave 549908 max 549908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549908 Ave neighs/atom = 137.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234218215665, Press = 2.0713338759218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -9070.646 -9070.646 -9245.5481 -9245.5481 338.35991 338.35991 95151.109 95151.109 -3940.2572 -3940.2572 596000 -9077.7207 -9077.7207 -9248.9825 -9248.9825 331.31764 331.31764 95114.178 95114.178 247.80604 247.80604 Loop time of 58.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.316 hours/ns, 17.024 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.333 | 58.333 | 58.333 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30023 | 0.30023 | 0.30023 | 0.0 | 0.51 Other | | 0.02014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549952 ave 549952 max 549952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549952 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236778145074, Press = 2.07940166302993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -9077.7207 -9077.7207 -9248.9825 -9248.9825 331.31764 331.31764 95114.178 95114.178 247.80604 247.80604 597000 -9074.4776 -9074.4776 -9249.7699 -9249.7699 339.1148 339.1148 95037.571 95037.571 104.55803 104.55803 Loop time of 58.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.348 hours/ns, 16.991 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.228 | 58.228 | 58.228 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12592 | 0.12592 | 0.12592 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48052 | 0.48052 | 0.48052 | 0.0 | 0.82 Other | | 0.02022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550276 ave 550276 max 550276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550276 Ave neighs/atom = 137.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238277680489, Press = 2.09390199328679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -9074.4776 -9074.4776 -9249.7699 -9249.7699 339.1148 339.1148 95037.571 95037.571 104.55803 104.55803 598000 -9078.3592 -9078.3592 -9254.0141 -9254.0141 339.8163 339.8163 95044.474 95044.474 1315.6331 1315.6331 Loop time of 60.4041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.779 hours/ns, 16.555 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.838 | 59.838 | 59.838 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42018 | 0.42018 | 0.42018 | 0.0 | 0.70 Other | | 0.04024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550532 ave 550532 max 550532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550532 Ave neighs/atom = 137.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238086328571, Press = 2.02209186321689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -9078.3592 -9078.3592 -9254.0141 -9254.0141 339.8163 339.8163 95044.474 95044.474 1315.6331 1315.6331 599000 -9079.5301 -9079.5301 -9248.9687 -9248.9687 327.7903 327.7903 95093.55 95093.55 -2964.2819 -2964.2819 Loop time of 58.673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.298 hours/ns, 17.044 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.978 | 57.978 | 57.978 | 0.0 | 98.81 Neigh | 0.054258 | 0.054258 | 0.054258 | 0.0 | 0.09 Comm | 0.14569 | 0.14569 | 0.14569 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45524 | 0.45524 | 0.45524 | 0.0 | 0.78 Other | | 0.04007 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550020 ave 550020 max 550020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550020 Ave neighs/atom = 137.505 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231827453566, Press = 2.09411107592802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 599000 -9079.5301 -9079.5301 -9248.9687 -9248.9687 327.7903 327.7903 95093.55 95093.55 -2964.2819 -2964.2819 600000 -9075.0343 -9075.0343 -9246.9858 -9246.9858 332.65177 332.65177 95172.541 95172.541 115.15148 115.15148 Loop time of 58.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.285 hours/ns, 17.057 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.87 | 57.87 | 57.87 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21569 | 0.21569 | 0.21569 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49962 | 0.49962 | 0.49962 | 0.0 | 0.85 Other | | 0.04022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550448 ave 550448 max 550448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550448 Ave neighs/atom = 137.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230206923232, Press = 2.1171375608335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 600000 -9075.0343 -9075.0343 -9246.9858 -9246.9858 332.65177 332.65177 95172.541 95172.541 115.15148 115.15148 601000 -9081.4003 -9081.4003 -9250.5813 -9250.5813 327.29205 327.29205 95162.147 95162.147 -329.01841 -329.01841 Loop time of 56.6942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.748 hours/ns, 17.638 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.066 | 56.066 | 56.066 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095598 | 0.095598 | 0.095598 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.43184 | 0.43184 | 0.43184 | 0.0 | 0.76 Other | | 0.1004 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550062 ave 550062 max 550062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550062 Ave neighs/atom = 137.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226114022239, Press = 2.05775000556376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 601000 -9081.4003 -9081.4003 -9250.5813 -9250.5813 327.29205 327.29205 95162.147 95162.147 -329.01841 -329.01841 602000 -9073.6761 -9073.6761 -9247.1691 -9247.1691 335.63404 335.63404 95094.938 95094.938 -2802.9947 -2802.9947 Loop time of 54.7849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.218 hours/ns, 18.253 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.259 | 54.259 | 54.259 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065565 | 0.065565 | 0.065565 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41981 | 0.41981 | 0.41981 | 0.0 | 0.77 Other | | 0.04018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549952 ave 549952 max 549952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549952 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224357191662, Press = 2.01508559183674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 602000 -9073.6761 -9073.6761 -9247.1691 -9247.1691 335.63404 335.63404 95094.938 95094.938 -2802.9947 -2802.9947 603000 -9074.7577 -9074.7577 -9248.5856 -9248.5856 336.2819 336.2819 95115.249 95115.249 -2661.9738 -2661.9738 Loop time of 51.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.192 hours/ns, 19.572 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.445 | 50.445 | 50.445 | 0.0 | 98.73 Neigh | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.14 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.38956 | 0.38956 | 0.38956 | 0.0 | 0.76 Other | | 0.06005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551124 ave 551124 max 551124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551124 Ave neighs/atom = 137.781 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.223337062779, Press = 2.04760929715086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 603000 -9074.7577 -9074.7577 -9248.5856 -9248.5856 336.2819 336.2819 95115.249 95115.249 -2661.9738 -2661.9738 604000 -9070.0189 -9070.0189 -9245.6056 -9245.6056 339.68444 339.68444 95179.105 95179.105 -1838.1226 -1838.1226 Loop time of 49.488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.747 hours/ns, 20.207 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.979 | 48.979 | 48.979 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08622 | 0.08622 | 0.08622 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37211 | 0.37211 | 0.37211 | 0.0 | 0.75 Other | | 0.05086 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550336 ave 550336 max 550336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550336 Ave neighs/atom = 137.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22577460749, Press = 2.07858407003151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 604000 -9070.0189 -9070.0189 -9245.6056 -9245.6056 339.68444 339.68444 95179.105 95179.105 -1838.1226 -1838.1226 605000 -9075.1574 -9075.1574 -9249.3 -9249.3 336.8907 336.8907 95158.801 95158.801 -2483.1982 -2483.1982 Loop time of 47.803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.279 hours/ns, 20.919 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.356 | 47.356 | 47.356 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085887 | 0.085887 | 0.085887 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26128 | 0.26128 | 0.26128 | 0.0 | 0.55 Other | | 0.1002 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550276 ave 550276 max 550276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550276 Ave neighs/atom = 137.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226680493835, Press = 2.05774893891718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 605000 -9075.1574 -9075.1574 -9249.3 -9249.3 336.8907 336.8907 95158.801 95158.801 -2483.1982 -2483.1982 606000 -9076.6962 -9076.6962 -9249.2137 -9249.2137 333.7469 333.7469 95127.184 95127.184 1879.0638 1879.0638 Loop time of 44.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.369 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.232 | 44.232 | 44.232 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065993 | 0.065993 | 0.065993 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36606 | 0.36606 | 0.36606 | 0.0 | 0.82 Other | | 0.04062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550024 ave 550024 max 550024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550024 Ave neighs/atom = 137.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22631153852, Press = 2.08322821416183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 606000 -9076.6962 -9076.6962 -9249.2137 -9249.2137 333.7469 333.7469 95127.184 95127.184 1879.0638 1879.0638 607000 -9083.5597 -9083.5597 -9256.5497 -9256.5497 334.66081 334.66081 95113.184 95113.184 189.58341 189.58341 Loop time of 41.8155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.615 hours/ns, 23.915 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.289 | 41.289 | 41.289 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32071 | 0.32071 | 0.32071 | 0.0 | 0.77 Other | | 0.08028 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550420 ave 550420 max 550420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550420 Ave neighs/atom = 137.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.223440335912, Press = 2.02270923526779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 607000 -9083.5597 -9083.5597 -9256.5497 -9256.5497 334.66081 334.66081 95113.184 95113.184 189.58341 189.58341 608000 -9076.0215 -9076.0215 -9249.3927 -9249.3927 335.39837 335.39837 95153.145 95153.145 1295.0824 1295.0824 Loop time of 38.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.660 hours/ns, 26.059 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.828 | 37.828 | 37.828 | 0.0 | 98.58 Neigh | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.10 Comm | 0.085692 | 0.085692 | 0.085692 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3813 | 0.3813 | 0.3813 | 0.0 | 0.99 Other | | 0.04024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550394 ave 550394 max 550394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550394 Ave neighs/atom = 137.599 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222177081328, Press = 2.06094162563506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 608000 -9076.0215 -9076.0215 -9249.3927 -9249.3927 335.39837 335.39837 95153.145 95153.145 1295.0824 1295.0824 609000 -9078.5312 -9078.5312 -9250.6252 -9250.6252 332.92753 332.92753 95066.892 95066.892 -676.20375 -676.20375 Loop time of 41.0402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.400 hours/ns, 24.366 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.503 | 40.503 | 40.503 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37131 | 0.37131 | 0.37131 | 0.0 | 0.90 Other | | 0.06032 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549982 ave 549982 max 549982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549982 Ave neighs/atom = 137.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224407737528, Press = 2.03865528987207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 609000 -9078.5312 -9078.5312 -9250.6252 -9250.6252 332.92753 332.92753 95066.892 95066.892 -676.20375 -676.20375 610000 -9078.835 -9078.835 -9249.5431 -9249.5431 330.2465 330.2465 95197.364 95197.364 -3382.8171 -3382.8171 Loop time of 40.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.112 ns/day, 11.365 hours/ns, 24.442 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.515 | 40.515 | 40.515 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065982 | 0.065982 | 0.065982 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27178 | 0.27178 | 0.27178 | 0.0 | 0.66 Other | | 0.0604 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550658 ave 550658 max 550658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550658 Ave neighs/atom = 137.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226404736416, Press = 2.00580435738546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 610000 -9078.835 -9078.835 -9249.5431 -9249.5431 330.2465 330.2465 95197.364 95197.364 -3382.8171 -3382.8171 611000 -9072.5339 -9072.5339 -9246.7108 -9246.7108 336.95703 336.95703 95107.303 95107.303 -609.55641 -609.55641 Loop time of 46.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.799 hours/ns, 21.703 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.567 | 45.567 | 45.567 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04578 | 0.04578 | 0.04578 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36285 | 0.36285 | 0.36285 | 0.0 | 0.79 Other | | 0.1005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550044 ave 550044 max 550044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550044 Ave neighs/atom = 137.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228296406276, Press = 2.00874044424563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 611000 -9072.5339 -9072.5339 -9246.7108 -9246.7108 336.95703 336.95703 95107.303 95107.303 -609.55641 -609.55641 612000 -9077.7024 -9077.7024 -9250.0593 -9250.0593 333.43623 333.43623 95118.983 95118.983 -9.3715435 -9.3715435 Loop time of 46.3777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.883 hours/ns, 21.562 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.932 | 45.932 | 45.932 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25828 | 0.25828 | 0.25828 | 0.0 | 0.56 Other | | 0.04069 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550688 ave 550688 max 550688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550688 Ave neighs/atom = 137.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228436374173, Press = 2.06997226739932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 612000 -9077.7024 -9077.7024 -9250.0593 -9250.0593 333.43623 333.43623 95118.983 95118.983 -9.3715435 -9.3715435 613000 -9079.1775 -9079.1775 -9252.3386 -9252.3386 334.99191 334.99191 95217.577 95217.577 -3455.3987 -3455.3987 Loop time of 47.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.114 hours/ns, 21.182 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.74 Neigh | 0.038554 | 0.038554 | 0.038554 | 0.0 | 0.08 Comm | 0.095771 | 0.095771 | 0.095771 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43885 | 0.43885 | 0.43885 | 0.0 | 0.93 Other | | 0.02038 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550662 ave 550662 max 550662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550662 Ave neighs/atom = 137.666 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.229073755402, Press = 2.00397371859046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 613000 -9079.1775 -9079.1775 -9252.3386 -9252.3386 334.99191 334.99191 95217.577 95217.577 -3455.3987 -3455.3987 614000 -9072.0099 -9072.0099 -9245.2453 -9245.2453 335.13558 335.13558 95064.187 95064.187 2701.2945 2701.2945 Loop time of 46.8506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.014 hours/ns, 21.344 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.35 | 46.35 | 46.35 | 0.0 | 98.93 Neigh | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.08 Comm | 0.086319 | 0.086319 | 0.086319 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33364 | 0.33364 | 0.33364 | 0.0 | 0.71 Other | | 0.04113 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549722 ave 549722 max 549722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549722 Ave neighs/atom = 137.43 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230811365691, Press = 2.08029863798904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 614000 -9072.0099 -9072.0099 -9245.2453 -9245.2453 335.13558 335.13558 95064.187 95064.187 2701.2945 2701.2945 615000 -9079.0946 -9079.0946 -9250.8943 -9250.8943 332.35813 332.35813 95133.28 95133.28 -364.09257 -364.09257 Loop time of 45.5374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.649 hours/ns, 21.960 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.123 | 45.123 | 45.123 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046709 | 0.046709 | 0.046709 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32718 | 0.32718 | 0.32718 | 0.0 | 0.72 Other | | 0.0407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550868 ave 550868 max 550868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550868 Ave neighs/atom = 137.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232741134379, Press = 2.05499910092528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 615000 -9079.0946 -9079.0946 -9250.8943 -9250.8943 332.35813 332.35813 95133.28 95133.28 -364.09257 -364.09257 616000 -9072.4697 -9072.4697 -9248.4477 -9248.4477 340.44138 340.44138 95140.786 95140.786 1459.2305 1459.2305 Loop time of 54.9027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.251 hours/ns, 18.214 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.427 | 54.427 | 54.427 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32421 | 0.32421 | 0.32421 | 0.0 | 0.59 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550274 ave 550274 max 550274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550274 Ave neighs/atom = 137.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235145795237, Press = 2.05062468333434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 616000 -9072.4697 -9072.4697 -9248.4477 -9248.4477 340.44138 340.44138 95140.786 95140.786 1459.2305 1459.2305 617000 -9080.1493 -9080.1493 -9249.3552 -9249.3552 327.34034 327.34034 95144.284 95144.284 1640.2551 1640.2551 Loop time of 57.3368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.927 hours/ns, 17.441 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.834 | 56.834 | 56.834 | 0.0 | 99.12 Neigh | 0.013212 | 0.013212 | 0.013212 | 0.0 | 0.02 Comm | 0.086249 | 0.086249 | 0.086249 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38313 | 0.38313 | 0.38313 | 0.0 | 0.67 Other | | 0.02034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550412 ave 550412 max 550412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550412 Ave neighs/atom = 137.603 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2385351983, Press = 2.05924619780861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 617000 -9080.1493 -9080.1493 -9249.3552 -9249.3552 327.34034 327.34034 95144.284 95144.284 1640.2551 1640.2551 618000 -9081.5086 -9081.5086 -9252.641 -9252.641 331.06721 331.06721 95108.754 95108.754 3624.2213 3624.2213 Loop time of 54.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.215 hours/ns, 18.257 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.032 | 54.032 | 54.032 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.55363 | 0.55363 | 0.55363 | 0.0 | 1.01 Other | | 0.04055 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550334 ave 550334 max 550334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550334 Ave neighs/atom = 137.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.237545005288, Press = 1.9947887251971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 618000 -9081.5086 -9081.5086 -9252.641 -9252.641 331.06721 331.06721 95108.754 95108.754 3624.2213 3624.2213 619000 -9075.5409 -9075.5409 -9249.2671 -9249.2671 336.08503 336.08503 95173.839 95173.839 -1660.3769 -1660.3769 Loop time of 56.6106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.725 hours/ns, 17.665 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.978 | 55.978 | 55.978 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44512 | 0.44512 | 0.44512 | 0.0 | 0.79 Other | | 0.08073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550500 ave 550500 max 550500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550500 Ave neighs/atom = 137.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235582198307, Press = 2.03471906207734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 619000 -9075.5409 -9075.5409 -9249.2671 -9249.2671 336.08503 336.08503 95173.839 95173.839 -1660.3769 -1660.3769 620000 -9083.4442 -9083.4442 -9252.8701 -9252.8701 327.76598 327.76598 95127.879 95127.879 624.45734 624.45734 Loop time of 55.8582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.516 hours/ns, 17.902 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.148 | 55.148 | 55.148 | 0.0 | 98.73 Neigh | 0.059344 | 0.059344 | 0.059344 | 0.0 | 0.11 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46374 | 0.46374 | 0.46374 | 0.0 | 0.83 Other | | 0.06032 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550182 ave 550182 max 550182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550182 Ave neighs/atom = 137.546 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232827942936, Press = 2.01701682446412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 620000 -9083.4442 -9083.4442 -9252.8701 -9252.8701 327.76598 327.76598 95127.879 95127.879 624.45734 624.45734 621000 -9078.3379 -9078.3379 -9249.9126 -9249.9126 331.92271 331.92271 95048.454 95048.454 3078.4571 3078.4571 Loop time of 51.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.275 hours/ns, 19.459 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.743 | 50.743 | 50.743 | 0.0 | 98.74 Neigh | 0.055649 | 0.055649 | 0.055649 | 0.0 | 0.11 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34309 | 0.34309 | 0.34309 | 0.0 | 0.67 Other | | 0.1208 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550820 ave 550820 max 550820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550820 Ave neighs/atom = 137.705 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231843325787, Press = 2.04452853848638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 621000 -9078.3379 -9078.3379 -9249.9126 -9249.9126 331.92271 331.92271 95048.454 95048.454 3078.4571 3078.4571 622000 -9076.3952 -9076.3952 -9250.8443 -9250.8443 337.48366 337.48366 95152.861 95152.861 -1584.7922 -1584.7922 Loop time of 49.4722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.213 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.961 | 48.961 | 48.961 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38314 | 0.38314 | 0.38314 | 0.0 | 0.77 Other | | 0.02033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550910 ave 550910 max 550910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550910 Ave neighs/atom = 137.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231069373802, Press = 1.99896201455925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 622000 -9076.3952 -9076.3952 -9250.8443 -9250.8443 337.48366 337.48366 95152.861 95152.861 -1584.7922 -1584.7922 623000 -9077.5921 -9077.5921 -9251.2907 -9251.2907 336.0318 336.0318 95152.702 95152.702 -3417.3706 -3417.3706 Loop time of 48.3953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.443 hours/ns, 20.663 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.926 | 47.926 | 47.926 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065761 | 0.065761 | 0.065761 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30336 | 0.30336 | 0.30336 | 0.0 | 0.63 Other | | 0.1005 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550268 ave 550268 max 550268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550268 Ave neighs/atom = 137.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231065113957, Press = 2.01604899533836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 623000 -9077.5921 -9077.5921 -9251.2907 -9251.2907 336.0318 336.0318 95152.702 95152.702 -3417.3706 -3417.3706 624000 -9080.4643 -9080.4643 -9253.3662 -9253.3662 334.49045 334.49045 95118.276 95118.276 1185.4412 1185.4412 Loop time of 46.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.454 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.121 | 46.121 | 46.121 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086001 | 0.086001 | 0.086001 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31447 | 0.31447 | 0.31447 | 0.0 | 0.67 Other | | 0.0905 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550246 ave 550246 max 550246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550246 Ave neighs/atom = 137.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22952434656, Press = 2.03223540304809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 624000 -9080.4643 -9080.4643 -9253.3662 -9253.3662 334.49045 334.49045 95118.276 95118.276 1185.4412 1185.4412 625000 -9073.8628 -9073.8628 -9250.9265 -9250.9265 342.54171 342.54171 95167.317 95167.317 -1833.7602 -1833.7602 Loop time of 45.8916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.790 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.241 | 45.241 | 45.241 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40329 | 0.40329 | 0.40329 | 0.0 | 0.88 Other | | 0.1005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550392 ave 550392 max 550392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550392 Ave neighs/atom = 137.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230798840562, Press = 2.02738322643693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 625000 -9073.8628 -9073.8628 -9250.9265 -9250.9265 342.54171 342.54171 95167.317 95167.317 -1833.7602 -1833.7602 626000 -9080.3483 -9080.3483 -9254.0874 -9254.0874 336.10999 336.10999 95228.229 95228.229 -3197.5847 -3197.5847 Loop time of 43.7326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.148 hours/ns, 22.866 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.154 | 43.154 | 43.154 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43179 | 0.43179 | 0.43179 | 0.0 | 0.99 Other | | 0.04062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550036 ave 550036 max 550036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550036 Ave neighs/atom = 137.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.232849949527, Press = 2.00891376024127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 626000 -9080.3483 -9080.3483 -9254.0874 -9254.0874 336.10999 336.10999 95228.229 95228.229 -3197.5847 -3197.5847 627000 -9070.8177 -9070.8177 -9247.5803 -9247.5803 341.95913 341.95913 95137.042 95137.042 2298.2521 2298.2521 Loop time of 39.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.890 hours/ns, 25.506 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.677 | 38.677 | 38.677 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36328 | 0.36328 | 0.36328 | 0.0 | 0.93 Other | | 0.05892 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549954 ave 549954 max 549954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549954 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234591924814, Press = 1.98138575010722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 627000 -9070.8177 -9070.8177 -9247.5803 -9247.5803 341.95913 341.95913 95137.042 95137.042 2298.2521 2298.2521 628000 -9076.1761 -9076.1761 -9252.4645 -9252.4645 341.04204 341.04204 95188.781 95188.781 -1632.6578 -1632.6578 Loop time of 40.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.310 hours/ns, 24.560 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.383 | 40.383 | 40.383 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0459 | 0.0459 | 0.0459 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22761 | 0.22761 | 0.22761 | 0.0 | 0.56 Other | | 0.06031 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550236 ave 550236 max 550236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550236 Ave neighs/atom = 137.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.23576019496, Press = 1.96438965362403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 628000 -9076.1761 -9076.1761 -9252.4645 -9252.4645 341.04204 341.04204 95188.781 95188.781 -1632.6578 -1632.6578 629000 -9082.2367 -9082.2367 -9252.6343 -9252.6343 329.64575 329.64575 95084.942 95084.942 1979.4381 1979.4381 Loop time of 40.2202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.172 hours/ns, 24.863 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.77 | 39.77 | 39.77 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32357 | 0.32357 | 0.32357 | 0.0 | 0.80 Other | | 0.02041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549732 ave 549732 max 549732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549732 Ave neighs/atom = 137.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.235239355169, Press = 2.03819486537557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 629000 -9082.2367 -9082.2367 -9252.6343 -9252.6343 329.64575 329.64575 95084.942 95084.942 1979.4381 1979.4381 630000 -9077.1795 -9077.1795 -9247.608 -9247.608 329.70546 329.70546 95214.185 95214.185 -2157.8808 -2157.8808 Loop time of 39.885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.079 hours/ns, 25.072 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 99.13 Neigh | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.04 Comm | 0.086185 | 0.086185 | 0.086185 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22128 | 0.22128 | 0.22128 | 0.0 | 0.55 Other | | 0.02033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550928 ave 550928 max 550928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550928 Ave neighs/atom = 137.732 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233138874613, Press = 1.98883602890769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 630000 -9077.1795 -9077.1795 -9247.608 -9247.608 329.70546 329.70546 95214.185 95214.185 -2157.8808 -2157.8808 631000 -9080.4828 -9080.4828 -9250.4616 -9250.4616 328.83568 328.83568 95127.211 95127.211 950.37671 950.37671 Loop time of 38.2434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.623 hours/ns, 26.148 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.942 | 37.942 | 37.942 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.43 Other | | 0.03609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549666 ave 549666 max 549666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549666 Ave neighs/atom = 137.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230362946338, Press = 1.99746493440556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 631000 -9080.4828 -9080.4828 -9250.4616 -9250.4616 328.83568 328.83568 95127.211 95127.211 950.37671 950.37671 632000 -9077.2946 -9077.2946 -9250.5229 -9250.5229 335.1219 335.1219 95113.431 95113.431 -804.13387 -804.13387 Loop time of 42.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.677 hours/ns, 23.789 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.615 | 41.615 | 41.615 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 0.11 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.33446 | 0.33446 | 0.33446 | 0.0 | 0.80 Other | | 0.04036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550330 ave 550330 max 550330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550330 Ave neighs/atom = 137.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233170711383, Press = 1.97623216141489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 632000 -9077.2946 -9077.2946 -9250.5229 -9250.5229 335.1219 335.1219 95113.431 95113.431 -804.13387 -804.13387 633000 -9075.473 -9075.473 -9249.6693 -9249.6693 336.99444 336.99444 95204.53 95204.53 -1528.0381 -1528.0381 Loop time of 40.4519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.237 hours/ns, 24.721 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.139 | 40.139 | 40.139 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066625 | 0.066625 | 0.066625 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22527 | 0.22527 | 0.22527 | 0.0 | 0.56 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550436 ave 550436 max 550436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550436 Ave neighs/atom = 137.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.234131788056, Press = 1.98475294203728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 633000 -9075.473 -9075.473 -9249.6693 -9249.6693 336.99444 336.99444 95204.53 95204.53 -1528.0381 -1528.0381 634000 -9082.8554 -9082.8554 -9252.4123 -9252.4123 328.01938 328.01938 95127.646 95127.646 985.24701 985.24701 Loop time of 33.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.572 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.471 | 33.471 | 33.471 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046269 | 0.046269 | 0.046269 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25835 | 0.25835 | 0.25835 | 0.0 | 0.76 Other | | 0.04063 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550034 ave 550034 max 550034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550034 Ave neighs/atom = 137.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.233160792487, Press = 1.94827721584366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 634000 -9082.8554 -9082.8554 -9252.4123 -9252.4123 328.01938 328.01938 95127.646 95127.646 985.24701 985.24701 635000 -9075.3719 -9075.3719 -9246.102 -9246.102 330.2889 330.2889 95107.654 95107.654 640.53918 640.53918 Loop time of 43.4946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.082 hours/ns, 22.991 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.032 | 43.032 | 43.032 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2758 | 0.2758 | 0.2758 | 0.0 | 0.63 Other | | 0.06073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550630 ave 550630 max 550630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550630 Ave neighs/atom = 137.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230753656461, Press = 1.97333975371884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 635000 -9075.3719 -9075.3719 -9246.102 -9246.102 330.2889 330.2889 95107.654 95107.654 640.53918 640.53918 636000 -9079.9282 -9079.9282 -9250.941 -9250.941 330.83586 330.83586 95128.682 95128.682 1030.5446 1030.5446 Loop time of 45.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.764 hours/ns, 21.762 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.501 | 45.501 | 45.501 | 0.0 | 99.02 Neigh | 0.03921 | 0.03921 | 0.03921 | 0.0 | 0.09 Comm | 0.066546 | 0.066546 | 0.066546 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32426 | 0.32426 | 0.32426 | 0.0 | 0.71 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550778 ave 550778 max 550778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550778 Ave neighs/atom = 137.695 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231601835272, Press = 1.89948229412049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 636000 -9079.9282 -9079.9282 -9250.941 -9250.941 330.83586 330.83586 95128.682 95128.682 1030.5446 1030.5446 637000 -9078.292 -9078.292 -9251.5513 -9251.5513 335.18198 335.18198 95158.159 95158.159 -428.4544 -428.4544 Loop time of 42.7188 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.866 hours/ns, 23.409 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.276 | 42.276 | 42.276 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076255 | 0.076255 | 0.076255 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3259 | 0.3259 | 0.3259 | 0.0 | 0.76 Other | | 0.04065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550364 ave 550364 max 550364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550364 Ave neighs/atom = 137.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22781441488, Press = 1.97522179100127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 637000 -9078.292 -9078.292 -9251.5513 -9251.5513 335.18198 335.18198 95158.159 95158.159 -428.4544 -428.4544 638000 -9077.815 -9077.815 -9249.8549 -9249.8549 332.8228 332.8228 95213.033 95213.033 2155.4703 2155.4703 Loop time of 44.0556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.699 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.742 | 43.742 | 43.742 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046531 | 0.046531 | 0.046531 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2262 | 0.2262 | 0.2262 | 0.0 | 0.51 Other | | 0.04065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550472 ave 550472 max 550472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550472 Ave neighs/atom = 137.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228111863258, Press = 1.93820348870042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 638000 -9077.815 -9077.815 -9249.8549 -9249.8549 332.8228 332.8228 95213.033 95213.033 2155.4703 2155.4703 639000 -9083.9994 -9083.9994 -9253.2032 -9253.2032 327.33629 327.33629 95146.685 95146.685 -2305.814 -2305.814 Loop time of 45.706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.416 | 45.416 | 45.416 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045924 | 0.045924 | 0.045924 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22381 | 0.22381 | 0.22381 | 0.0 | 0.49 Other | | 0.02033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549972 ave 549972 max 549972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549972 Ave neighs/atom = 137.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227523487353, Press = 1.89324551055093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 639000 -9083.9994 -9083.9994 -9253.2032 -9253.2032 327.33629 327.33629 95146.685 95146.685 -2305.814 -2305.814 640000 -9075.0787 -9075.0787 -9249.3346 -9249.3346 337.10982 337.10982 95241.052 95241.052 -3652.0072 -3652.0072 Loop time of 43.593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.109 hours/ns, 22.939 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.169 | 43.169 | 43.169 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046175 | 0.046175 | 0.046175 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33736 | 0.33736 | 0.33736 | 0.0 | 0.77 Other | | 0.04063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550356 ave 550356 max 550356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550356 Ave neighs/atom = 137.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224527554466, Press = 1.93616639995798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 640000 -9075.0787 -9075.0787 -9249.3346 -9249.3346 337.10982 337.10982 95241.052 95241.052 -3652.0072 -3652.0072 641000 -9079.811 -9079.811 -9249.4128 -9249.4128 328.1062 328.1062 95201.462 95201.462 1256.8228 1256.8228 Loop time of 44.683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.412 hours/ns, 22.380 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.226 | 44.226 | 44.226 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32964 | 0.32964 | 0.32964 | 0.0 | 0.74 Other | | 0.02045 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549508 ave 549508 max 549508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549508 Ave neighs/atom = 137.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.222970517692, Press = 1.98306281170378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 641000 -9079.811 -9079.811 -9249.4128 -9249.4128 328.1062 328.1062 95201.462 95201.462 1256.8228 1256.8228 642000 -9078.9542 -9078.9542 -9252.0938 -9252.0938 334.95032 334.95032 95130.793 95130.793 -373.74873 -373.74873 Loop time of 42.7052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.863 hours/ns, 23.416 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.117 | 42.117 | 42.117 | 0.0 | 98.62 Neigh | 0.036179 | 0.036179 | 0.036179 | 0.0 | 0.08 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38511 | 0.38511 | 0.38511 | 0.0 | 0.90 Other | | 0.04038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550612 ave 550612 max 550612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550612 Ave neighs/atom = 137.653 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221748048295, Press = 1.97770660622849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 642000 -9078.9542 -9078.9542 -9252.0938 -9252.0938 334.95032 334.95032 95130.793 95130.793 -373.74873 -373.74873 643000 -9082.0531 -9082.0531 -9250.9675 -9250.9675 326.77647 326.77647 95236.99 95236.99 -2174.0574 -2174.0574 Loop time of 48.6167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.505 hours/ns, 20.569 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.187 | 48.187 | 48.187 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045995 | 0.045995 | 0.045995 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32332 | 0.32332 | 0.32332 | 0.0 | 0.67 Other | | 0.06059 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550390 ave 550390 max 550390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550390 Ave neighs/atom = 137.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218103256318, Press = 1.92530737315948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 643000 -9082.0531 -9082.0531 -9250.9675 -9250.9675 326.77647 326.77647 95236.99 95236.99 -2174.0574 -2174.0574 644000 -9079.0525 -9079.0525 -9249.6219 -9249.6219 329.97794 329.97794 95248.481 95248.481 -2986.0664 -2986.0664 Loop time of 51.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.364 hours/ns, 19.339 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.103 | 51.103 | 51.103 | 0.0 | 98.83 Neigh | 0.038867 | 0.038867 | 0.038867 | 0.0 | 0.08 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39044 | 0.39044 | 0.39044 | 0.0 | 0.76 Other | | 0.06105 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550004 ave 550004 max 550004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550004 Ave neighs/atom = 137.501 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217533044389, Press = 1.98812483108481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 644000 -9079.0525 -9079.0525 -9249.6219 -9249.6219 329.97794 329.97794 95248.481 95248.481 -2986.0664 -2986.0664 645000 -9079.4127 -9079.4127 -9252.0548 -9252.0548 333.98784 333.98784 95208.92 95208.92 -3261.208 -3261.208 Loop time of 48.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.506 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.195 | 48.195 | 48.195 | 0.0 | 98.83 Neigh | 0.034274 | 0.034274 | 0.034274 | 0.0 | 0.07 Comm | 0.13575 | 0.13575 | 0.13575 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34113 | 0.34113 | 0.34113 | 0.0 | 0.70 Other | | 0.06041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550392 ave 550392 max 550392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550392 Ave neighs/atom = 137.598 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.213637045024, Press = 1.94092898049906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 645000 -9079.4127 -9079.4127 -9252.0548 -9252.0548 333.98784 333.98784 95208.92 95208.92 -3261.208 -3261.208 646000 -9078.2145 -9078.2145 -9252.1287 -9252.1287 336.44878 336.44878 95277.485 95277.485 -2673.2839 -2673.2839 Loop time of 47.4823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.190 hours/ns, 21.060 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.09 | 47.09 | 47.09 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23559 | 0.23559 | 0.23559 | 0.0 | 0.50 Other | | 0.0205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549734 ave 549734 max 549734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549734 Ave neighs/atom = 137.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212887019104, Press = 1.93741802489874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 646000 -9078.2145 -9078.2145 -9252.1287 -9252.1287 336.44878 336.44878 95277.485 95277.485 -2673.2839 -2673.2839 647000 -9083.8637 -9083.8637 -9254.0524 -9254.0524 329.24161 329.24161 95144.36 95144.36 1499.2519 1499.2519 Loop time of 46.4179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.785 | 45.785 | 45.785 | 0.0 | 98.64 Neigh | 0.038946 | 0.038946 | 0.038946 | 0.0 | 0.08 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42695 | 0.42695 | 0.42695 | 0.0 | 0.92 Other | | 0.0404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549884 ave 549884 max 549884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549884 Ave neighs/atom = 137.471 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209365283039, Press = 1.87762175332508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 647000 -9083.8637 -9083.8637 -9254.0524 -9254.0524 329.24161 329.24161 95144.36 95144.36 1499.2519 1499.2519 648000 -9079.042 -9079.042 -9250.8896 -9250.8896 332.45092 332.45092 95229.41 95229.41 -1308.7134 -1308.7134 Loop time of 44.7587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.342 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.317 | 44.317 | 44.317 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27503 | 0.27503 | 0.27503 | 0.0 | 0.61 Other | | 0.04051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550380 ave 550380 max 550380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550380 Ave neighs/atom = 137.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209053442768, Press = 1.89508569583334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 648000 -9079.042 -9079.042 -9250.8896 -9250.8896 332.45092 332.45092 95229.41 95229.41 -1308.7134 -1308.7134 649000 -9080.9878 -9080.9878 -9251.0966 -9251.0966 329.08705 329.08705 95129.105 95129.105 -834.72496 -834.72496 Loop time of 51.6348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.343 hours/ns, 19.367 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.092 | 51.092 | 51.092 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085687 | 0.085687 | 0.085687 | 0.0 | 0.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.41713 | 0.41713 | 0.41713 | 0.0 | 0.81 Other | | 0.04024 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549618 ave 549618 max 549618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549618 Ave neighs/atom = 137.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207539953851, Press = 1.98385810632842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 649000 -9080.9878 -9080.9878 -9251.0966 -9251.0966 329.08705 329.08705 95129.105 95129.105 -834.72496 -834.72496 650000 -9083.5299 -9083.5299 -9251.1014 -9251.1014 324.17842 324.17842 95175.333 95175.333 3691.5535 3691.5535 Loop time of 53.1103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.753 hours/ns, 18.829 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.408 | 52.408 | 52.408 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14511 | 0.14511 | 0.14511 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51657 | 0.51657 | 0.51657 | 0.0 | 0.97 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550368 ave 550368 max 550368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550368 Ave neighs/atom = 137.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206754188466, Press = 1.90847827884012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 650000 -9083.5299 -9083.5299 -9251.1014 -9251.1014 324.17842 324.17842 95175.333 95175.333 3691.5535 3691.5535 651000 -9078.6057 -9078.6057 -9250.913 -9250.913 333.3402 333.3402 95242.515 95242.515 -1351.391 -1351.391 Loop time of 52.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.522 hours/ns, 19.128 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.554 | 51.554 | 51.554 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18543 | 0.18543 | 0.18543 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48096 | 0.48096 | 0.48096 | 0.0 | 0.92 Other | | 0.05888 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550074 ave 550074 max 550074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550074 Ave neighs/atom = 137.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206055277828, Press = 1.89180150622399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 651000 -9078.6057 -9078.6057 -9250.913 -9250.913 333.3402 333.3402 95242.515 95242.515 -1351.391 -1351.391 652000 -9080.4605 -9080.4605 -9253.3043 -9253.3043 334.37802 334.37802 95132.542 95132.542 3118.8732 3118.8732 Loop time of 47.4728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.187 hours/ns, 21.065 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.998 | 46.998 | 46.998 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1653 | 0.1653 | 0.1653 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2894 | 0.2894 | 0.2894 | 0.0 | 0.61 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549722 ave 549722 max 549722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549722 Ave neighs/atom = 137.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206781549171, Press = 1.92949640113389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 652000 -9080.4605 -9080.4605 -9253.3043 -9253.3043 334.37802 334.37802 95132.542 95132.542 3118.8732 3118.8732 653000 -9079.6134 -9079.6134 -9250.7519 -9250.7519 331.07903 331.07903 95250.681 95250.681 -611.88567 -611.88567 Loop time of 47.4665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.185 hours/ns, 21.067 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.911 | 46.911 | 46.911 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065778 | 0.065778 | 0.065778 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46988 | 0.46988 | 0.46988 | 0.0 | 0.99 Other | | 0.02007 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550622 ave 550622 max 550622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550622 Ave neighs/atom = 137.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202839497945, Press = 1.9308549404496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 653000 -9079.6134 -9079.6134 -9250.7519 -9250.7519 331.07903 331.07903 95250.681 95250.681 -611.88567 -611.88567 654000 -9081.6375 -9081.6375 -9249.6819 -9249.6819 325.09331 325.09331 95217.435 95217.435 -2418.9952 -2418.9952 Loop time of 46.4724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.909 hours/ns, 21.518 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.842 | 45.842 | 45.842 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41198 | 0.41198 | 0.41198 | 0.0 | 0.89 Other | | 0.09457 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549750 ave 549750 max 549750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549750 Ave neighs/atom = 137.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203690646, Press = 1.91488006566741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 654000 -9081.6375 -9081.6375 -9249.6819 -9249.6819 325.09331 325.09331 95217.435 95217.435 -2418.9952 -2418.9952 655000 -9077.542 -9077.542 -9249.2852 -9249.2852 332.24888 332.24888 95202.707 95202.707 152.73265 152.73265 Loop time of 47.7067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.252 hours/ns, 20.961 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.231 | 47.231 | 47.231 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30966 | 0.30966 | 0.30966 | 0.0 | 0.65 Other | | 0.04026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549880 ave 549880 max 549880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549880 Ave neighs/atom = 137.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204018575989, Press = 1.89844015440111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 655000 -9077.542 -9077.542 -9249.2852 -9249.2852 332.24888 332.24888 95202.707 95202.707 152.73265 152.73265 656000 -9081.4002 -9081.4002 -9250.9812 -9250.9812 328.06608 328.06608 95153.141 95153.141 2276.0643 2276.0643 Loop time of 44.87 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.464 hours/ns, 22.287 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.395 | 44.395 | 44.395 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33914 | 0.33914 | 0.33914 | 0.0 | 0.76 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549788 ave 549788 max 549788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549788 Ave neighs/atom = 137.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206095179288, Press = 1.92656164661946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 656000 -9081.4002 -9081.4002 -9250.9812 -9250.9812 328.06608 328.06608 95153.141 95153.141 2276.0643 2276.0643 657000 -9072.3695 -9072.3695 -9247.9736 -9247.9736 339.71804 339.71804 95136.844 95136.844 1015.3572 1015.3572 Loop time of 42.7958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.888 hours/ns, 23.367 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.391 | 42.391 | 42.391 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092929 | 0.092929 | 0.092929 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29146 | 0.29146 | 0.29146 | 0.0 | 0.68 Other | | 0.01994 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550388 ave 550388 max 550388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550388 Ave neighs/atom = 137.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20882864136, Press = 1.89419001474926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 657000 -9072.3695 -9072.3695 -9247.9736 -9247.9736 339.71804 339.71804 95136.844 95136.844 1015.3572 1015.3572 658000 -9081.8816 -9081.8816 -9254.8196 -9254.8196 334.56035 334.56035 95136.465 95136.465 3316.2263 3316.2263 Loop time of 42.5454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.818 hours/ns, 23.504 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.091 | 42.091 | 42.091 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085589 | 0.085589 | 0.085589 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34807 | 0.34807 | 0.34807 | 0.0 | 0.82 Other | | 0.0203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550266 ave 550266 max 550266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550266 Ave neighs/atom = 137.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.21064613351, Press = 1.85256577911396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 658000 -9081.8816 -9081.8816 -9254.8196 -9254.8196 334.56035 334.56035 95136.465 95136.465 3316.2263 3316.2263 659000 -9075.1664 -9075.1664 -9249.3128 -9249.3128 336.89797 336.89797 95214.538 95214.538 -786.95049 -786.95049 Loop time of 45.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.889 | 44.889 | 44.889 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085305 | 0.085305 | 0.085305 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32799 | 0.32799 | 0.32799 | 0.0 | 0.72 Other | | 0.08013 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550454 ave 550454 max 550454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550454 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211600038401, Press = 1.90448506813068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 659000 -9075.1664 -9075.1664 -9249.3128 -9249.3128 336.89797 336.89797 95214.538 95214.538 -786.95049 -786.95049 660000 -9081.6151 -9081.6151 -9254.8998 -9254.8998 335.23114 335.23114 95234.828 95234.828 2130.7328 2130.7328 Loop time of 46.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.244 | 46.244 | 46.244 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054552 | 0.054552 | 0.054552 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35838 | 0.35838 | 0.35838 | 0.0 | 0.77 Other | | 0.01993 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549874 ave 549874 max 549874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549874 Ave neighs/atom = 137.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211251847247, Press = 1.85846630825928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 660000 -9081.6151 -9081.6151 -9254.8998 -9254.8998 335.23114 335.23114 95234.828 95234.828 2130.7328 2130.7328 661000 -9076.876 -9076.876 -9252.8824 -9252.8824 340.49641 340.49641 95120.29 95120.29 737.15445 737.15445 Loop time of 46.9597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.295 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.473 | 46.473 | 46.473 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31184 | 0.31184 | 0.31184 | 0.0 | 0.66 Other | | 0.04005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549842 ave 549842 max 549842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549842 Ave neighs/atom = 137.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211703111999, Press = 1.92555805357277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 661000 -9076.876 -9076.876 -9252.8824 -9252.8824 340.49641 340.49641 95120.29 95120.29 737.15445 737.15445 662000 -9084.4355 -9084.4355 -9251.3008 -9251.3008 322.81226 322.81226 95155.908 95155.908 2926.2346 2926.2346 Loop time of 46.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.042 hours/ns, 21.299 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.314 | 46.314 | 46.314 | 0.0 | 98.64 Neigh | 0.030463 | 0.030463 | 0.030463 | 0.0 | 0.06 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41678 | 0.41678 | 0.41678 | 0.0 | 0.89 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549958 ave 549958 max 549958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549958 Ave neighs/atom = 137.489 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209111848927, Press = 1.87493484296492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 662000 -9084.4355 -9084.4355 -9251.3008 -9251.3008 322.81226 322.81226 95155.908 95155.908 2926.2346 2926.2346 663000 -9077.5764 -9077.5764 -9249.057 -9249.057 331.74096 331.74096 95072.793 95072.793 471.44177 471.44177 Loop time of 46.0346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.787 hours/ns, 21.723 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.482 | 45.482 | 45.482 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084934 | 0.084934 | 0.084934 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42752 | 0.42752 | 0.42752 | 0.0 | 0.93 Other | | 0.03996 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550180 ave 550180 max 550180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550180 Ave neighs/atom = 137.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20923633713, Press = 1.90138583232341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 663000 -9077.5764 -9077.5764 -9249.057 -9249.057 331.74096 331.74096 95072.793 95072.793 471.44177 471.44177 664000 -9080.8937 -9080.8937 -9253.1892 -9253.1892 333.31733 333.31733 95164.316 95164.316 -2761.2678 -2761.2678 Loop time of 45.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.114 | 45.114 | 45.114 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32377 | 0.32377 | 0.32377 | 0.0 | 0.71 Other | | 0.04017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550732 ave 550732 max 550732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550732 Ave neighs/atom = 137.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209830219128, Press = 1.9190126098281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 664000 -9080.8937 -9080.8937 -9253.1892 -9253.1892 333.31733 333.31733 95164.316 95164.316 -2761.2678 -2761.2678 665000 -9087.039 -9087.039 -9257.7283 -9257.7283 330.21001 330.21001 95203.303 95203.303 -2430.7417 -2430.7417 Loop time of 44.1326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.728 | 43.728 | 43.728 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044161 | 0.044161 | 0.044161 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32056 | 0.32056 | 0.32056 | 0.0 | 0.73 Other | | 0.03968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550282 ave 550282 max 550282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550282 Ave neighs/atom = 137.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209630808353, Press = 1.85258701811775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 665000 -9087.039 -9087.039 -9257.7283 -9257.7283 330.21001 330.21001 95203.303 95203.303 -2430.7417 -2430.7417 666000 -9078.7198 -9078.7198 -9248.2738 -9248.2738 328.01374 328.01374 95179.051 95179.051 -701.21999 -701.21999 Loop time of 46.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.867 hours/ns, 21.589 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.831 | 45.831 | 45.831 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084862 | 0.084862 | 0.084862 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38518 | 0.38518 | 0.38518 | 0.0 | 0.83 Other | | 0.01979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549814 ave 549814 max 549814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549814 Ave neighs/atom = 137.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208264109227, Press = 1.86608816885075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 666000 -9078.7198 -9078.7198 -9248.2738 -9248.2738 328.01374 328.01374 95179.051 95179.051 -701.21999 -701.21999 667000 -9079.2293 -9079.2293 -9252.1783 -9252.1783 334.58149 334.58149 95106.331 95106.331 39.735682 39.735682 Loop time of 43.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.179 hours/ns, 22.807 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.28 | 43.28 | 43.28 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40011 | 0.40011 | 0.40011 | 0.0 | 0.91 Other | | 0.03993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550196 ave 550196 max 550196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550196 Ave neighs/atom = 137.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206993963287, Press = 1.8887317026766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 667000 -9079.2293 -9079.2293 -9252.1783 -9252.1783 334.58149 334.58149 95106.331 95106.331 39.735682 39.735682 668000 -9076.3453 -9076.3453 -9251.2384 -9251.2384 338.34252 338.34252 95163.039 95163.039 1218.1015 1218.1015 Loop time of 45.8195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.728 hours/ns, 21.825 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.353 | 45.353 | 45.353 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085926 | 0.085926 | 0.085926 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28033 | 0.28033 | 0.28033 | 0.0 | 0.61 Other | | 0.1001 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550722 ave 550722 max 550722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550722 Ave neighs/atom = 137.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207522849948, Press = 1.82810315017019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 668000 -9076.3453 -9076.3453 -9251.2384 -9251.2384 338.34252 338.34252 95163.039 95163.039 1218.1015 1218.1015 669000 -9080.002 -9080.002 -9253.5193 -9253.5193 335.68099 335.68099 95112.66 95112.66 1026.531 1026.531 Loop time of 43.391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.053 hours/ns, 23.046 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.967 | 42.967 | 42.967 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25932 | 0.25932 | 0.25932 | 0.0 | 0.60 Other | | 0.06001 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550216 ave 550216 max 550216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550216 Ave neighs/atom = 137.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208924130454, Press = 1.87147479284078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 669000 -9080.002 -9080.002 -9253.5193 -9253.5193 335.68099 335.68099 95112.66 95112.66 1026.531 1026.531 670000 -9074.0309 -9074.0309 -9247.8734 -9247.8734 336.31002 336.31002 95167.754 95167.754 -1127.1229 -1127.1229 Loop time of 43.5629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.101 hours/ns, 22.955 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.102 | 43.102 | 43.102 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084305 | 0.084305 | 0.084305 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33971 | 0.33971 | 0.33971 | 0.0 | 0.78 Other | | 0.03717 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550638 ave 550638 max 550638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550638 Ave neighs/atom = 137.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210000032833, Press = 1.78228885507424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 670000 -9074.0309 -9074.0309 -9247.8734 -9247.8734 336.31002 336.31002 95167.754 95167.754 -1127.1229 -1127.1229 671000 -9083.9833 -9083.9833 -9255.0346 -9255.0346 330.91033 330.91033 95230.645 95230.645 -2548.8289 -2548.8289 Loop time of 40.4549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.237 hours/ns, 24.719 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.971 | 39.971 | 39.971 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064321 | 0.064321 | 0.064321 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37996 | 0.37996 | 0.37996 | 0.0 | 0.94 Other | | 0.03983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550012 ave 550012 max 550012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550012 Ave neighs/atom = 137.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.21227771517, Press = 1.81962661237119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 671000 -9083.9833 -9083.9833 -9255.0346 -9255.0346 330.91033 330.91033 95230.645 95230.645 -2548.8289 -2548.8289 672000 -9076.3737 -9076.3737 -9248.3614 -9248.3614 332.72191 332.72191 95033.238 95033.238 1835.3256 1835.3256 Loop time of 40.4754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.243 hours/ns, 24.706 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.999 | 39.999 | 39.999 | 0.0 | 98.82 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 0.09 Comm | 0.044243 | 0.044243 | 0.044243 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29937 | 0.29937 | 0.29937 | 0.0 | 0.74 Other | | 0.09579 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549846 ave 549846 max 549846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549846 Ave neighs/atom = 137.462 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209951005972, Press = 1.84889662484813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 672000 -9076.3737 -9076.3737 -9248.3614 -9248.3614 332.72191 332.72191 95033.238 95033.238 1835.3256 1835.3256 673000 -9083.2999 -9083.2999 -9253.3861 -9253.3861 329.04327 329.04327 95108.442 95108.442 2103.2326 2103.2326 Loop time of 40.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.277 hours/ns, 24.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.062 | 40.062 | 40.062 | 0.0 | 98.68 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 0.04 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35888 | 0.35888 | 0.35888 | 0.0 | 0.88 Other | | 0.03977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550076 ave 550076 max 550076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550076 Ave neighs/atom = 137.519 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208504412178, Press = 1.8935644197857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 673000 -9083.2999 -9083.2999 -9253.3861 -9253.3861 329.04327 329.04327 95108.442 95108.442 2103.2326 2103.2326 674000 -9080.7335 -9080.7335 -9253.7029 -9253.7029 334.62105 334.62105 95210.825 95210.825 -2451.0712 -2451.0712 Loop time of 40.442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.234 hours/ns, 24.727 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.847 | 39.847 | 39.847 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45048 | 0.45048 | 0.45048 | 0.0 | 1.11 Other | | 0.03995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550442 ave 550442 max 550442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550442 Ave neighs/atom = 137.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207145938341, Press = 1.85374751510189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 674000 -9080.7335 -9080.7335 -9253.7029 -9253.7029 334.62105 334.62105 95210.825 95210.825 -2451.0712 -2451.0712 675000 -9080.0475 -9080.0475 -9252.6704 -9252.6704 333.95068 333.95068 95123.419 95123.419 277.20437 277.20437 Loop time of 52.1068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.474 hours/ns, 19.191 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.52 | 51.52 | 51.52 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18539 | 0.18539 | 0.18539 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3215 | 0.3215 | 0.3215 | 0.0 | 0.62 Other | | 0.0803 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549890 ave 549890 max 549890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549890 Ave neighs/atom = 137.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204258962943, Press = 1.87001067951772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 675000 -9080.0475 -9080.0475 -9252.6704 -9252.6704 333.95068 333.95068 95123.419 95123.419 277.20437 277.20437 676000 -9079.4508 -9079.4508 -9252.8951 -9252.8951 335.53976 335.53976 95140.555 95140.555 902.45946 902.45946 Loop time of 48.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.376 hours/ns, 20.767 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.584 | 47.584 | 47.584 | 0.0 | 98.82 Neigh | 0.03511 | 0.03511 | 0.03511 | 0.0 | 0.07 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37655 | 0.37655 | 0.37655 | 0.0 | 0.78 Other | | 0.03986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550402 ave 550402 max 550402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550402 Ave neighs/atom = 137.601 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204871677857, Press = 1.84227325826391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 676000 -9079.4508 -9079.4508 -9252.8951 -9252.8951 335.53976 335.53976 95140.555 95140.555 902.45946 902.45946 677000 -9079.3906 -9079.3906 -9252.345 -9252.345 334.592 334.592 95233.5 95233.5 -3015.6258 -3015.6258 Loop time of 45.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.736 hours/ns, 21.811 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.372 | 45.372 | 45.372 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085295 | 0.085295 | 0.085295 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35144 | 0.35144 | 0.35144 | 0.0 | 0.77 Other | | 0.04033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550120 ave 550120 max 550120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550120 Ave neighs/atom = 137.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.206490432332, Press = 1.86467644442511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 677000 -9079.3906 -9079.3906 -9252.345 -9252.345 334.592 334.592 95233.5 95233.5 -3015.6258 -3015.6258 678000 -9076.3652 -9076.3652 -9248.8099 -9248.8099 333.60594 333.60594 95154.458 95154.458 1189.9154 1189.9154 Loop time of 48.1599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.378 hours/ns, 20.764 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.484 | 47.484 | 47.484 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.24 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.50103 | 0.50103 | 0.50103 | 0.0 | 1.04 Other | | 0.05996 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549568 ave 549568 max 549568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549568 Ave neighs/atom = 137.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20948791891, Press = 1.89889402574268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 678000 -9076.3652 -9076.3652 -9248.8099 -9248.8099 333.60594 333.60594 95154.458 95154.458 1189.9154 1189.9154 679000 -9078.7939 -9078.7939 -9250.1 -9250.1 331.40328 331.40328 95121.992 95121.992 459.9191 459.9191 Loop time of 46.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.779 hours/ns, 21.738 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.478 | 45.478 | 45.478 | 0.0 | 98.86 Neigh | 0.017354 | 0.017354 | 0.017354 | 0.0 | 0.04 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.342 | 0.342 | 0.342 | 0.0 | 0.74 Other | | 0.04013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550320 ave 550320 max 550320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550320 Ave neighs/atom = 137.58 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210287626471, Press = 1.83933755089278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 679000 -9078.7939 -9078.7939 -9250.1 -9250.1 331.40328 331.40328 95121.992 95121.992 459.9191 459.9191 680000 -9074.8118 -9074.8118 -9250.2754 -9250.2754 339.44608 339.44608 95160.722 95160.722 385.84609 385.84609 Loop time of 42.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.260 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.445 | 42.445 | 42.445 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12447 | 0.12447 | 0.12447 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38271 | 0.38271 | 0.38271 | 0.0 | 0.89 Other | | 0.04 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550638 ave 550638 max 550638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550638 Ave neighs/atom = 137.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210293299014, Press = 1.82837343845299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 680000 -9074.8118 -9074.8118 -9250.2754 -9250.2754 339.44608 339.44608 95160.722 95160.722 385.84609 385.84609 681000 -9083.9101 -9083.9101 -9254.965 -9254.965 330.91729 330.91729 95170.963 95170.963 -1098.1991 -1098.1991 Loop time of 44.4948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.360 hours/ns, 22.475 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.001 | 44.001 | 44.001 | 0.0 | 98.89 Neigh | 0.036367 | 0.036367 | 0.036367 | 0.0 | 0.08 Comm | 0.08512 | 0.08512 | 0.08512 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35263 | 0.35263 | 0.35263 | 0.0 | 0.79 Other | | 0.02005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550640 ave 550640 max 550640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550640 Ave neighs/atom = 137.66 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20992883859, Press = 1.81610662480345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 681000 -9083.9101 -9083.9101 -9254.965 -9254.965 330.91729 330.91729 95170.963 95170.963 -1098.1991 -1098.1991 682000 -9077.2152 -9077.2152 -9251.4341 -9251.4341 337.03825 337.03825 95251.606 95251.606 -3360.7497 -3360.7497 Loop time of 42.8624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.016 ns/day, 11.906 hours/ns, 23.330 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.295 | 42.295 | 42.295 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40237 | 0.40237 | 0.40237 | 0.0 | 0.94 Other | | 0.04003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550126 ave 550126 max 550126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550126 Ave neighs/atom = 137.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208424456755, Press = 1.87720815946556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 682000 -9077.2152 -9077.2152 -9251.4341 -9251.4341 337.03825 337.03825 95251.606 95251.606 -3360.7497 -3360.7497 683000 -9082.1774 -9082.1774 -9251.7546 -9251.7546 328.05856 328.05856 95199.58 95199.58 -1704.626 -1704.626 Loop time of 44.5076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.363 hours/ns, 22.468 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 0.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.38396 | 0.38396 | 0.38396 | 0.0 | 0.86 Other | | 0.02027 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549600 ave 549600 max 549600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549600 Ave neighs/atom = 137.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2087998481, Press = 1.8098243944754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 683000 -9082.1774 -9082.1774 -9251.7546 -9251.7546 328.05856 328.05856 95199.58 95199.58 -1704.626 -1704.626 684000 -9079.5955 -9079.5955 -9253.4097 -9253.4097 336.25545 336.25545 95141.181 95141.181 -5.8236488 -5.8236488 Loop time of 43.4091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.058 hours/ns, 23.037 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.038 | 43.038 | 43.038 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089143 | 0.089143 | 0.089143 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22227 | 0.22227 | 0.22227 | 0.0 | 0.51 Other | | 0.06009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550032 ave 550032 max 550032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550032 Ave neighs/atom = 137.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208427478077, Press = 1.82712918253744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 684000 -9079.5955 -9079.5955 -9253.4097 -9253.4097 336.25545 336.25545 95141.181 95141.181 -5.8236488 -5.8236488 685000 -9079.8905 -9079.8905 -9252.5564 -9252.5564 334.03386 334.03386 95278.899 95278.899 -2354.4293 -2354.4293 Loop time of 37.8452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.423 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.457 | 37.457 | 37.457 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085592 | 0.085592 | 0.085592 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28276 | 0.28276 | 0.28276 | 0.0 | 0.75 Other | | 0.02015 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550164 ave 550164 max 550164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550164 Ave neighs/atom = 137.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207934828279, Press = 1.79876708641816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 685000 -9079.8905 -9079.8905 -9252.5564 -9252.5564 334.03386 334.03386 95278.899 95278.899 -2354.4293 -2354.4293 686000 -9074.8122 -9074.8122 -9248.4665 -9248.4665 335.94597 335.94597 95124.587 95124.587 1592.8529 1592.8529 Loop time of 39.5185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.186 ns/day, 10.977 hours/ns, 25.305 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.08 | 39.08 | 39.08 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28271 | 0.28271 | 0.28271 | 0.0 | 0.72 Other | | 0.05038 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549322 ave 549322 max 549322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549322 Ave neighs/atom = 137.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211372166153, Press = 1.78760229660161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 686000 -9074.8122 -9074.8122 -9248.4665 -9248.4665 335.94597 335.94597 95124.587 95124.587 1592.8529 1592.8529 687000 -9077.5222 -9077.5222 -9249.3974 -9249.3974 332.50417 332.50417 95204.228 95204.228 3204.9237 3204.9237 Loop time of 40.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.615 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.179 | 40.179 | 40.179 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.31 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 0.74 Other | | 0.02 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550580 ave 550580 max 550580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550580 Ave neighs/atom = 137.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211416251785, Press = 1.84481567914587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 687000 -9077.5222 -9077.5222 -9249.3974 -9249.3974 332.50417 332.50417 95204.228 95204.228 3204.9237 3204.9237 688000 -9083.9288 -9083.9288 -9255.8983 -9255.8983 332.68657 332.68657 95186.471 95186.471 -776.44845 -776.44845 Loop time of 39.2034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.204 ns/day, 10.890 hours/ns, 25.508 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.753 | 38.753 | 38.753 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.40 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.27317 | 0.27317 | 0.27317 | 0.0 | 0.70 Other | | 0.02001 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549780 ave 549780 max 549780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549780 Ave neighs/atom = 137.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210807435073, Press = 1.82070068229017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 688000 -9083.9288 -9083.9288 -9255.8983 -9255.8983 332.68657 332.68657 95186.471 95186.471 -776.44845 -776.44845 689000 -9077.0911 -9077.0911 -9251.2076 -9251.2076 336.84033 336.84033 95166.828 95166.828 -1067.6085 -1067.6085 Loop time of 36.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.372 ns/day, 10.116 hours/ns, 27.459 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.011 | 36.011 | 36.011 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085491 | 0.085491 | 0.085491 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30188 | 0.30188 | 0.30188 | 0.0 | 0.83 Other | | 0.02019 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550066 ave 550066 max 550066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550066 Ave neighs/atom = 137.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209900926398, Press = 1.83049643548313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 689000 -9077.0911 -9077.0911 -9251.2076 -9251.2076 336.84033 336.84033 95166.828 95166.828 -1067.6085 -1067.6085 690000 -9079.1709 -9079.1709 -9251.7921 -9251.7921 333.94748 333.94748 95187.607 95187.607 1161.9475 1161.9475 Loop time of 38.0006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.315 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.574 | 37.574 | 37.574 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085281 | 0.085281 | 0.085281 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26083 | 0.26083 | 0.26083 | 0.0 | 0.69 Other | | 0.08078 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550102 ave 550102 max 550102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550102 Ave neighs/atom = 137.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210318384879, Press = 1.77724518350099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 690000 -9079.1709 -9079.1709 -9251.7921 -9251.7921 333.94748 333.94748 95187.607 95187.607 1161.9475 1161.9475 691000 -9081.8519 -9081.8519 -9253.5226 -9253.5226 332.10868 332.10868 95180.487 95180.487 1192.2171 1192.2171 Loop time of 36.1472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.041 hours/ns, 27.665 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.747 | 35.747 | 35.747 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044832 | 0.044832 | 0.044832 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30588 | 0.30588 | 0.30588 | 0.0 | 0.85 Other | | 0.0499 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550020 ave 550020 max 550020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550020 Ave neighs/atom = 137.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211429310393, Press = 1.82699403496508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 691000 -9081.8519 -9081.8519 -9253.5226 -9253.5226 332.10868 332.10868 95180.487 95180.487 1192.2171 1192.2171 692000 -9075.5691 -9075.5691 -9251.1257 -9251.1257 339.6261 339.6261 95157.454 95157.454 2914.1509 2914.1509 Loop time of 35.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.913 hours/ns, 28.023 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.268 | 35.268 | 35.268 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087049 | 0.087049 | 0.087049 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29031 | 0.29031 | 0.29031 | 0.0 | 0.81 Other | | 0.03979 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549900 ave 549900 max 549900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549900 Ave neighs/atom = 137.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.211464450396, Press = 1.84076759029239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 692000 -9075.5691 -9075.5691 -9251.1257 -9251.1257 339.6261 339.6261 95157.454 95157.454 2914.1509 2914.1509 693000 -9080.2865 -9080.2865 -9249.5224 -9249.5224 327.39827 327.39827 95125.838 95125.838 3736.0848 3736.0848 Loop time of 34.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.669 hours/ns, 28.729 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.443 | 34.443 | 34.443 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084672 | 0.084672 | 0.084672 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23989 | 0.23989 | 0.23989 | 0.0 | 0.69 Other | | 0.04006 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550210 ave 550210 max 550210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550210 Ave neighs/atom = 137.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212772852772, Press = 1.78479795392345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 693000 -9080.2865 -9080.2865 -9249.5224 -9249.5224 327.39827 327.39827 95125.838 95125.838 3736.0848 3736.0848 694000 -9086.0661 -9086.0661 -9254.7714 -9254.7714 326.3719 326.3719 95192.05 95192.05 162.92463 162.92463 Loop time of 35.5613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.120 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.994 | 34.994 | 34.994 | 0.0 | 98.41 Neigh | 0.038362 | 0.038362 | 0.038362 | 0.0 | 0.11 Comm | 0.084704 | 0.084704 | 0.084704 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34407 | 0.34407 | 0.34407 | 0.0 | 0.97 Other | | 0.09992 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550084 ave 550084 max 550084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550084 Ave neighs/atom = 137.521 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212449884225, Press = 1.78989836586803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 694000 -9086.0661 -9086.0661 -9254.7714 -9254.7714 326.3719 326.3719 95192.05 95192.05 162.92463 162.92463 695000 -9078.067 -9078.067 -9248.6514 -9248.6514 330.00699 330.00699 95155.996 95155.996 -221.75637 -221.75637 Loop time of 36.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.369 ns/day, 10.132 hours/ns, 27.416 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.048 | 36.048 | 36.048 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14564 | 0.14564 | 0.14564 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22171 | 0.22171 | 0.22171 | 0.0 | 0.61 Other | | 0.06015 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549888 ave 549888 max 549888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549888 Ave neighs/atom = 137.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20921451542, Press = 1.79406115515035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 695000 -9078.067 -9078.067 -9248.6514 -9248.6514 330.00699 330.00699 95155.996 95155.996 -221.75637 -221.75637 696000 -9080.8165 -9080.8165 -9253.0185 -9253.0185 333.1365 333.1365 95195.226 95195.226 -2062.2906 -2062.2906 Loop time of 32.4373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.010 hours/ns, 30.829 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.11 | 32.11 | 32.11 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06466 | 0.06466 | 0.06466 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24239 | 0.24239 | 0.24239 | 0.0 | 0.75 Other | | 0.02016 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550110 ave 550110 max 550110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550110 Ave neighs/atom = 137.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207753529234, Press = 1.75808592842322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 696000 -9080.8165 -9080.8165 -9253.0185 -9253.0185 333.1365 333.1365 95195.226 95195.226 -2062.2906 -2062.2906 697000 -9079.3746 -9079.3746 -9249.1707 -9249.1707 328.48199 328.48199 95215.074 95215.074 -1194.9887 -1194.9887 Loop time of 32.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.132 hours/ns, 30.417 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.516 | 32.516 | 32.516 | 0.0 | 98.90 Neigh | 0.054725 | 0.054725 | 0.054725 | 0.0 | 0.17 Comm | 0.065091 | 0.065091 | 0.065091 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 0.61 Other | | 0.03989 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550076 ave 550076 max 550076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550076 Ave neighs/atom = 137.519 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20572449376, Press = 1.76650099022992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 697000 -9079.3746 -9079.3746 -9249.1707 -9249.1707 328.48199 328.48199 95215.074 95215.074 -1194.9887 -1194.9887 698000 -9086.5776 -9086.5776 -9254.5564 -9254.5564 324.96635 324.96635 95097.406 95097.406 3766.9315 3766.9315 Loop time of 36.6171 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.171 hours/ns, 27.310 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.211 | 36.211 | 36.211 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30173 | 0.30173 | 0.30173 | 0.0 | 0.82 Other | | 0.05992 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549854 ave 549854 max 549854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549854 Ave neighs/atom = 137.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204802148817, Press = 1.78957349979122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 698000 -9086.5776 -9086.5776 -9254.5564 -9254.5564 324.96635 324.96635 95097.406 95097.406 3766.9315 3766.9315 699000 -9077.7887 -9077.7887 -9249.163 -9249.163 331.53521 331.53521 95219.364 95219.364 807.23017 807.23017 Loop time of 37.504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.664 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.097 | 37.097 | 37.097 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 0.70 Other | | 0.02011 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550450 ave 550450 max 550450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550450 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202546842952, Press = 1.7793840355144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 699000 -9077.7887 -9077.7887 -9249.163 -9249.163 331.53521 331.53521 95219.364 95219.364 807.23017 807.23017 700000 -9082.2983 -9082.2983 -9255.2554 -9255.2554 334.59709 334.59709 95151.67 95151.67 -2339.0814 -2339.0814 Loop time of 34.6654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.629 hours/ns, 28.847 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.271 | 34.271 | 34.271 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074661 | 0.074661 | 0.074661 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3002 | 0.3002 | 0.3002 | 0.0 | 0.87 Other | | 0.02 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549806 ave 549806 max 549806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549806 Ave neighs/atom = 137.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198922392202, Press = 1.7587198456825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 700000 -9082.2983 -9082.2983 -9255.2554 -9255.2554 334.59709 334.59709 95151.67 95151.67 -2339.0814 -2339.0814 701000 -9079.0578 -9079.0578 -9250.784 -9250.784 332.21603 332.21603 95219.629 95219.629 -4152.2136 -4152.2136 Loop time of 36.2819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.078 hours/ns, 27.562 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.792 | 35.792 | 35.792 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18497 | 0.18497 | 0.18497 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26172 | 0.26172 | 0.26172 | 0.0 | 0.72 Other | | 0.04293 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549952 ave 549952 max 549952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549952 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198061277198, Press = 1.77376307783641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 701000 -9079.0578 -9079.0578 -9250.784 -9250.784 332.21603 332.21603 95219.629 95219.629 -4152.2136 -4152.2136 702000 -9075.3775 -9075.3775 -9249.4611 -9249.4611 336.77646 336.77646 95136.908 95136.908 1364.8039 1364.8039 Loop time of 34.1449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.530 ns/day, 9.485 hours/ns, 29.287 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.719 | 33.719 | 33.719 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085219 | 0.085219 | 0.085219 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30083 | 0.30083 | 0.30083 | 0.0 | 0.88 Other | | 0.04017 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549658 ave 549658 max 549658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549658 Ave neighs/atom = 137.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196202693753, Press = 1.80235987859527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 702000 -9075.3775 -9075.3775 -9249.4611 -9249.4611 336.77646 336.77646 95136.908 95136.908 1364.8039 1364.8039 703000 -9080.6369 -9080.6369 -9254.2309 -9254.2309 335.82928 335.82928 95231.721 95231.721 -1718.6435 -1718.6435 Loop time of 35.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.297 | 35.297 | 35.297 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084748 | 0.084748 | 0.084748 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32075 | 0.32075 | 0.32075 | 0.0 | 0.90 Other | | 0.01983 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550582 ave 550582 max 550582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550582 Ave neighs/atom = 137.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196769493548, Press = 1.78649603842101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 703000 -9080.6369 -9080.6369 -9254.2309 -9254.2309 335.82928 335.82928 95231.721 95231.721 -1718.6435 -1718.6435 704000 -9074.566 -9074.566 -9245.878 -9245.878 331.41466 331.41466 95207.84 95207.84 -193.89717 -193.89717 Loop time of 36.9873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.274 hours/ns, 27.036 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.512 | 36.512 | 36.512 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065036 | 0.065036 | 0.065036 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39003 | 0.39003 | 0.39003 | 0.0 | 1.05 Other | | 0.02004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549568 ave 549568 max 549568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549568 Ave neighs/atom = 137.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.199499301125, Press = 1.75546751412597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 704000 -9074.566 -9074.566 -9245.878 -9245.878 331.41466 331.41466 95207.84 95207.84 -193.89717 -193.89717 705000 -9080.4343 -9080.4343 -9250.5085 -9250.5085 329.02024 329.02024 95113.834 95113.834 -964.04633 -964.04633 Loop time of 34.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.560 hours/ns, 29.056 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.991 | 33.991 | 33.991 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084659 | 0.084659 | 0.084659 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30036 | 0.30036 | 0.30036 | 0.0 | 0.87 Other | | 0.0401 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550034 ave 550034 max 550034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550034 Ave neighs/atom = 137.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200830022277, Press = 1.7693075752067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 705000 -9080.4343 -9080.4343 -9250.5085 -9250.5085 329.02024 329.02024 95113.834 95113.834 -964.04633 -964.04633 706000 -9083.1139 -9083.1139 -9252.7702 -9252.7702 328.21161 328.21161 95150.828 95150.828 1396.1818 1396.1818 Loop time of 38.5644 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.712 hours/ns, 25.931 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.079 | 38.079 | 38.079 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33597 | 0.33597 | 0.33597 | 0.0 | 0.87 Other | | 0.04024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550508 ave 550508 max 550508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550508 Ave neighs/atom = 137.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202362117842, Press = 1.76410852013334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 706000 -9083.1139 -9083.1139 -9252.7702 -9252.7702 328.21161 328.21161 95150.828 95150.828 1396.1818 1396.1818 707000 -9077.6472 -9077.6472 -9252.4836 -9252.4836 338.23297 338.23297 95290.601 95290.601 -3791.7918 -3791.7918 Loop time of 40.0728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.131 hours/ns, 24.955 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.609 | 39.609 | 39.609 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044345 | 0.044345 | 0.044345 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35928 | 0.35928 | 0.35928 | 0.0 | 0.90 Other | | 0.0601 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550264 ave 550264 max 550264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550264 Ave neighs/atom = 137.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201624902128, Press = 1.77857661986734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 707000 -9077.6472 -9077.6472 -9252.4836 -9252.4836 338.23297 338.23297 95290.601 95290.601 -3791.7918 -3791.7918 708000 -9080.1824 -9080.1824 -9251.8751 -9251.8751 332.15109 332.15109 95168.857 95168.857 -244.72464 -244.72464 Loop time of 42.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.261 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.506 | 42.506 | 42.506 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083835 | 0.083835 | 0.083835 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3801 | 0.3801 | 0.3801 | 0.0 | 0.88 Other | | 0.02 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549336 ave 549336 max 549336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549336 Ave neighs/atom = 137.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198590332777, Press = 1.83252121456165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 708000 -9080.1824 -9080.1824 -9251.8751 -9251.8751 332.15109 332.15109 95168.857 95168.857 -244.72464 -244.72464 709000 -9079.8569 -9079.8569 -9251.1562 -9251.1562 331.39008 331.39008 95199.278 95199.278 970.37142 970.37142 Loop time of 48.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.583 hours/ns, 20.451 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.346 | 48.346 | 48.346 | 0.0 | 98.87 Neigh | 0.057969 | 0.057969 | 0.057969 | 0.0 | 0.12 Comm | 0.083971 | 0.083971 | 0.083971 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38983 | 0.38983 | 0.38983 | 0.0 | 0.80 Other | | 0.01971 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549696 ave 549696 max 549696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549696 Ave neighs/atom = 137.424 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198385907373, Press = 1.74381436678658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 709000 -9079.8569 -9079.8569 -9251.1562 -9251.1562 331.39008 331.39008 95199.278 95199.278 970.37142 970.37142 710000 -9075.1693 -9075.1693 -9250.1652 -9250.1652 338.54132 338.54132 95105.08 95105.08 1297.9414 1297.9414 Loop time of 48.5384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.483 hours/ns, 20.602 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.884 | 47.884 | 47.884 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14482 | 0.14482 | 0.14482 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41979 | 0.41979 | 0.41979 | 0.0 | 0.86 Other | | 0.08995 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549884 ave 549884 max 549884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549884 Ave neighs/atom = 137.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19978177072, Press = 1.72191788138698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 710000 -9075.1693 -9075.1693 -9250.1652 -9250.1652 338.54132 338.54132 95105.08 95105.08 1297.9414 1297.9414 711000 -9077.9862 -9077.9862 -9250.1754 -9250.1754 333.11153 333.11153 95164.776 95164.776 -2669.3802 -2669.3802 Loop time of 49.832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.842 hours/ns, 20.067 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.173 | 49.173 | 49.173 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43562 | 0.43562 | 0.43562 | 0.0 | 0.87 Other | | 0.0599 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550512 ave 550512 max 550512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550512 Ave neighs/atom = 137.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198951001827, Press = 1.76900921727769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 711000 -9077.9862 -9077.9862 -9250.1754 -9250.1754 333.11153 333.11153 95164.776 95164.776 -2669.3802 -2669.3802 712000 -9081.8225 -9081.8225 -9252.9771 -9252.9771 331.11012 331.11012 95059.802 95059.802 4671.1311 4671.1311 Loop time of 48.9674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.602 hours/ns, 20.422 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.541 | 48.541 | 48.541 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2702 | 0.2702 | 0.2702 | 0.0 | 0.55 Other | | 0.04976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550172 ave 550172 max 550172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550172 Ave neighs/atom = 137.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200485313919, Press = 1.800888721999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 712000 -9081.8225 -9081.8225 -9252.9771 -9252.9771 331.11012 331.11012 95059.802 95059.802 4671.1311 4671.1311 713000 -9077.8486 -9077.8486 -9250.2072 -9250.2072 333.43945 333.43945 95073.221 95073.221 1444.2192 1444.2192 Loop time of 49.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.807 hours/ns, 20.119 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.281 | 49.281 | 49.281 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064178 | 0.064178 | 0.064178 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31972 | 0.31972 | 0.31972 | 0.0 | 0.64 Other | | 0.03968 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550870 ave 550870 max 550870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550870 Ave neighs/atom = 137.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200842483204, Press = 1.75949280028414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 713000 -9077.8486 -9077.8486 -9250.2072 -9250.2072 333.43945 333.43945 95073.221 95073.221 1444.2192 1444.2192 714000 -9083.4839 -9083.4839 -9253.2601 -9253.2601 328.44347 328.44347 95140.187 95140.187 269.4725 269.4725 Loop time of 47.5856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.021 | 47.021 | 47.021 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084662 | 0.084662 | 0.084662 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37974 | 0.37974 | 0.37974 | 0.0 | 0.80 Other | | 0.09994 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550812 ave 550812 max 550812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550812 Ave neighs/atom = 137.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20004786125, Press = 1.75157353514909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 714000 -9083.4839 -9083.4839 -9253.2601 -9253.2601 328.44347 328.44347 95140.187 95140.187 269.4725 269.4725 715000 -9085.3172 -9085.3172 -9257.8105 -9257.8105 333.69998 333.69998 95135.997 95135.997 -1180.998 -1180.998 Loop time of 46.3512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.875 hours/ns, 21.574 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.846 | 45.846 | 45.846 | 0.0 | 98.91 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 0.08 Comm | 0.10397 | 0.10397 | 0.10397 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32383 | 0.32383 | 0.32383 | 0.0 | 0.70 Other | | 0.03979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549856 ave 549856 max 549856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549856 Ave neighs/atom = 137.464 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198589324894, Press = 1.79414734813452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 715000 -9085.3172 -9085.3172 -9257.8105 -9257.8105 333.69998 333.69998 95135.997 95135.997 -1180.998 -1180.998 716000 -9081.298 -9081.298 -9252.7713 -9252.7713 331.72668 331.72668 95203.252 95203.252 -224.59534 -224.59534 Loop time of 46.3699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.881 hours/ns, 21.566 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.921 | 45.921 | 45.921 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072255 | 0.072255 | 0.072255 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35647 | 0.35647 | 0.35647 | 0.0 | 0.77 Other | | 0.02006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550334 ave 550334 max 550334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550334 Ave neighs/atom = 137.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197962286155, Press = 1.76962320838072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 716000 -9081.298 -9081.298 -9252.7713 -9252.7713 331.72668 331.72668 95203.252 95203.252 -224.59534 -224.59534 717000 -9080.1885 -9080.1885 -9252.8714 -9252.8714 334.06676 334.06676 95097.792 95097.792 1579.1387 1579.1387 Loop time of 46.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.893 hours/ns, 21.544 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.913 | 45.913 | 45.913 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30865 | 0.30865 | 0.30865 | 0.0 | 0.66 Other | | 0.03995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549810 ave 549810 max 549810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549810 Ave neighs/atom = 137.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195781919682, Press = 1.75474747180474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 717000 -9080.1885 -9080.1885 -9252.8714 -9252.8714 334.06676 334.06676 95097.792 95097.792 1579.1387 1579.1387 718000 -9081.0841 -9081.0841 -9251.3025 -9251.3025 329.29897 329.29897 95139.7 95139.7 2271.923 2271.923 Loop time of 45.705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.264 | 45.264 | 45.264 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084044 | 0.084044 | 0.084044 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29749 | 0.29749 | 0.29749 | 0.0 | 0.65 Other | | 0.05989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550590 ave 550590 max 550590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550590 Ave neighs/atom = 137.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196572948207, Press = 1.7421489235032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 718000 -9081.0841 -9081.0841 -9251.3025 -9251.3025 329.29897 329.29897 95139.7 95139.7 2271.923 2271.923 719000 -9075.5798 -9075.5798 -9250.1041 -9250.1041 337.62916 337.62916 95219.613 95219.613 1343.6116 1343.6116 Loop time of 45.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.679 hours/ns, 21.908 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.088 | 45.088 | 45.088 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41283 | 0.41283 | 0.41283 | 0.0 | 0.90 Other | | 0.04023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550360 ave 550360 max 550360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550360 Ave neighs/atom = 137.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197214770562, Press = 1.72496414527495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 719000 -9075.5798 -9075.5798 -9250.1041 -9250.1041 337.62916 337.62916 95219.613 95219.613 1343.6116 1343.6116 720000 -9081.4053 -9081.4053 -9253.5918 -9253.5918 333.10639 333.10639 95037.075 95037.075 1833.6863 1833.6863 Loop time of 43.989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.733 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.528 | 43.528 | 43.528 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071533 | 0.071533 | 0.071533 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32989 | 0.32989 | 0.32989 | 0.0 | 0.75 Other | | 0.05997 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549700 ave 549700 max 549700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549700 Ave neighs/atom = 137.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198679250752, Press = 1.74901263958814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 720000 -9081.4053 -9081.4053 -9253.5918 -9253.5918 333.10639 333.10639 95037.075 95037.075 1833.6863 1833.6863 721000 -9084.467 -9084.467 -9256.7129 -9256.7129 333.22135 333.22135 95219.087 95219.087 1422.0955 1422.0955 Loop time of 49.8276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.157 | 49.157 | 49.157 | 0.0 | 98.65 Neigh | 0.040799 | 0.040799 | 0.040799 | 0.0 | 0.08 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41691 | 0.41691 | 0.41691 | 0.0 | 0.84 Other | | 0.06906 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550092 ave 550092 max 550092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550092 Ave neighs/atom = 137.523 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198698505587, Press = 1.76004924345192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 721000 -9084.467 -9084.467 -9256.7129 -9256.7129 333.22135 333.22135 95219.087 95219.087 1422.0955 1422.0955 722000 -9077.4382 -9077.4382 -9250.1692 -9250.1692 334.1598 334.1598 95174.061 95174.061 708.92757 708.92757 Loop time of 51.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.260 hours/ns, 19.480 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.896 | 50.896 | 50.896 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084721 | 0.084721 | 0.084721 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33373 | 0.33373 | 0.33373 | 0.0 | 0.65 Other | | 0.0199 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549618 ave 549618 max 549618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549618 Ave neighs/atom = 137.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195977351278, Press = 1.74002823012618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 722000 -9077.4382 -9077.4382 -9250.1692 -9250.1692 334.1598 334.1598 95174.061 95174.061 708.92757 708.92757 723000 -9085.7094 -9085.7094 -9257.6296 -9257.6296 332.59117 332.59117 95154.313 95154.313 250.45533 250.45533 Loop time of 50.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.105 hours/ns, 19.694 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.201 | 50.201 | 50.201 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084969 | 0.084969 | 0.084969 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47086 | 0.47086 | 0.47086 | 0.0 | 0.93 Other | | 0.01981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549942 ave 549942 max 549942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549942 Ave neighs/atom = 137.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194376017431, Press = 1.69864525022732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 723000 -9085.7094 -9085.7094 -9257.6296 -9257.6296 332.59117 332.59117 95154.313 95154.313 250.45533 250.45533 724000 -9077.1885 -9077.1885 -9249.4159 -9249.4159 333.18552 333.18552 95065.816 95065.816 3743.6209 3743.6209 Loop time of 50.7131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.087 hours/ns, 19.719 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.275 | 50.275 | 50.275 | 0.0 | 99.14 Neigh | 0.014107 | 0.014107 | 0.014107 | 0.0 | 0.03 Comm | 0.12475 | 0.12475 | 0.12475 | 0.0 | 0.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.25947 | 0.25947 | 0.25947 | 0.0 | 0.51 Other | | 0.03993 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550086 ave 550086 max 550086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550086 Ave neighs/atom = 137.522 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192110788605, Press = 1.73472769665084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 724000 -9077.1885 -9077.1885 -9249.4159 -9249.4159 333.18552 333.18552 95065.816 95065.816 3743.6209 3743.6209 725000 -9082.413 -9082.413 -9253.5708 -9253.5708 331.11625 331.11625 95218.104 95218.104 -2094.2819 -2094.2819 Loop time of 49.3795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.750 ns/day, 13.717 hours/ns, 20.251 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.836 | 48.836 | 48.836 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084793 | 0.084793 | 0.084793 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41923 | 0.41923 | 0.41923 | 0.0 | 0.85 Other | | 0.03998 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550702 ave 550702 max 550702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550702 Ave neighs/atom = 137.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191913085217, Press = 1.72155984066586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 725000 -9082.413 -9082.413 -9253.5708 -9253.5708 331.11625 331.11625 95218.104 95218.104 -2094.2819 -2094.2819 726000 -9079.158 -9079.158 -9250.5635 -9250.5635 331.5955 331.5955 95199.081 95199.081 -61.066244 -61.066244 Loop time of 51.4252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.285 hours/ns, 19.446 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.996 | 50.996 | 50.996 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12528 | 0.12528 | 0.12528 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26316 | 0.26316 | 0.26316 | 0.0 | 0.51 Other | | 0.04075 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550048 ave 550048 max 550048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550048 Ave neighs/atom = 137.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193481350347, Press = 1.719661541945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 726000 -9079.158 -9079.158 -9250.5635 -9250.5635 331.5955 331.5955 95199.081 95199.081 -61.066244 -61.066244 727000 -9076.736 -9076.736 -9253.0248 -9253.0248 341.0427 341.0427 95157.228 95157.228 -1138.4604 -1138.4604 Loop time of 51.5903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.331 hours/ns, 19.383 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.963 | 50.963 | 50.963 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18846 | 0.18846 | 0.18846 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39928 | 0.39928 | 0.39928 | 0.0 | 0.77 Other | | 0.03974 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549786 ave 549786 max 549786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549786 Ave neighs/atom = 137.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.193363336757, Press = 1.73396292310318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 727000 -9076.736 -9076.736 -9253.0248 -9253.0248 341.0427 341.0427 95157.228 95157.228 -1138.4604 -1138.4604 728000 -9079.6661 -9079.6661 -9250.8013 -9250.8013 331.07282 331.07282 95206.675 95206.675 -2740.6768 -2740.6768 Loop time of 51.538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.015 | 51.015 | 51.015 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064252 | 0.064252 | 0.064252 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37911 | 0.37911 | 0.37911 | 0.0 | 0.74 Other | | 0.07995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550298 ave 550298 max 550298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550298 Ave neighs/atom = 137.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194869039182, Press = 1.71729823905324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 728000 -9079.6661 -9079.6661 -9250.8013 -9250.8013 331.07282 331.07282 95206.675 95206.675 -2740.6768 -2740.6768 729000 -9076.0896 -9076.0896 -9249.3357 -9249.3357 335.15631 335.15631 95168.801 95168.801 -556.51828 -556.51828 Loop time of 51.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.241 hours/ns, 19.505 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.692 | 50.692 | 50.692 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13499 | 0.13499 | 0.13499 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4012 | 0.4012 | 0.4012 | 0.0 | 0.78 Other | | 0.03984 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550090 ave 550090 max 550090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550090 Ave neighs/atom = 137.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196000195143, Press = 1.70217662198507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 729000 -9076.0896 -9076.0896 -9249.3357 -9249.3357 335.15631 335.15631 95168.801 95168.801 -556.51828 -556.51828 730000 -9082.4742 -9082.4742 -9255.4129 -9255.4129 334.56151 334.56151 95199.583 95199.583 -1482.2083 -1482.2083 Loop time of 50.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.038 hours/ns, 19.788 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.951 | 49.951 | 49.951 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084634 | 0.084634 | 0.084634 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.46029 | 0.46029 | 0.46029 | 0.0 | 0.91 Other | | 0.03982 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550404 ave 550404 max 550404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550404 Ave neighs/atom = 137.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194772152331, Press = 1.6921254907911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 730000 -9082.4742 -9082.4742 -9255.4129 -9255.4129 334.56151 334.56151 95199.583 95199.583 -1482.2083 -1482.2083 731000 -9081.3211 -9081.3211 -9254.7505 -9254.7505 335.51093 335.51093 95102.467 95102.467 4227.893 4227.893 Loop time of 50.7171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.088 hours/ns, 19.717 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.186 | 50.186 | 50.186 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08217 | 0.08217 | 0.08217 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40938 | 0.40938 | 0.40938 | 0.0 | 0.81 Other | | 0.03979 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550160 ave 550160 max 550160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550160 Ave neighs/atom = 137.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195471039471, Press = 1.70745970598044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 731000 -9081.3211 -9081.3211 -9254.7505 -9254.7505 335.51093 335.51093 95102.467 95102.467 4227.893 4227.893 732000 -9074.8164 -9074.8164 -9248.5286 -9248.5286 336.05815 336.05815 95238.946 95238.946 242.54281 242.54281 Loop time of 51.7844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.385 hours/ns, 19.311 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.318 | 51.318 | 51.318 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044698 | 0.044698 | 0.044698 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36206 | 0.36206 | 0.36206 | 0.0 | 0.70 Other | | 0.06009 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550500 ave 550500 max 550500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550500 Ave neighs/atom = 137.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197756213684, Press = 1.71875942789246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 732000 -9074.8164 -9074.8164 -9248.5286 -9248.5286 336.05815 336.05815 95238.946 95238.946 242.54281 242.54281 733000 -9081.7655 -9081.7655 -9252.0807 -9252.0807 329.48629 329.48629 95145.195 95145.195 556.44722 556.44722 Loop time of 49.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.810 hours/ns, 20.114 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.121 | 49.121 | 49.121 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45001 | 0.45001 | 0.45001 | 0.0 | 0.91 Other | | 0.01996 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549660 ave 549660 max 549660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549660 Ave neighs/atom = 137.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1983906023, Press = 1.70764400371134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 733000 -9081.7655 -9081.7655 -9252.0807 -9252.0807 329.48629 329.48629 95145.195 95145.195 556.44722 556.44722 734000 -9076.1166 -9076.1166 -9250.0409 -9250.0409 336.4685 336.4685 95122.044 95122.044 -859.48327 -859.48327 Loop time of 45.3582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.047 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.916 | 44.916 | 44.916 | 0.0 | 99.03 Neigh | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.04 Comm | 0.064234 | 0.064234 | 0.064234 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31939 | 0.31939 | 0.31939 | 0.0 | 0.70 Other | | 0.03971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549900 ave 549900 max 549900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549900 Ave neighs/atom = 137.475 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200702091567, Press = 1.71137712473788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 734000 -9076.1166 -9076.1166 -9250.0409 -9250.0409 336.4685 336.4685 95122.044 95122.044 -859.48327 -859.48327 735000 -9081.5359 -9081.5359 -9249.0469 -9249.0469 324.06142 324.06142 95100.534 95100.534 851.08717 851.08717 Loop time of 47.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.171 hours/ns, 21.090 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.881 | 46.881 | 46.881 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084414 | 0.084414 | 0.084414 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37963 | 0.37963 | 0.37963 | 0.0 | 0.80 Other | | 0.06986 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550308 ave 550308 max 550308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550308 Ave neighs/atom = 137.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202067140152, Press = 1.71286540865556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 735000 -9081.5359 -9081.5359 -9249.0469 -9249.0469 324.06142 324.06142 95100.534 95100.534 851.08717 851.08717 736000 -9070.3322 -9070.3322 -9247.5222 -9247.5222 342.78596 342.78596 95217.453 95217.453 148.79974 148.79974 Loop time of 47.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.241 hours/ns, 20.979 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.164 | 47.164 | 47.164 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064453 | 0.064453 | 0.064453 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37943 | 0.37943 | 0.37943 | 0.0 | 0.80 Other | | 0.05995 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550522 ave 550522 max 550522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550522 Ave neighs/atom = 137.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204344812698, Press = 1.7051854889159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 736000 -9070.3322 -9070.3322 -9247.5222 -9247.5222 342.78596 342.78596 95217.453 95217.453 148.79974 148.79974 737000 -9080.9237 -9080.9237 -9252.6725 -9252.6725 332.25977 332.25977 95177.18 95177.18 -2408.7265 -2408.7265 Loop time of 47.6432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.234 hours/ns, 20.989 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.909 | 46.909 | 46.909 | 0.0 | 98.46 Neigh | 0.058594 | 0.058594 | 0.058594 | 0.0 | 0.12 Comm | 0.18516 | 0.18516 | 0.18516 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47096 | 0.47096 | 0.47096 | 0.0 | 0.99 Other | | 0.01978 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550012 ave 550012 max 550012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550012 Ave neighs/atom = 137.503 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20498425757, Press = 1.67807819709967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 737000 -9080.9237 -9080.9237 -9252.6725 -9252.6725 332.25977 332.25977 95177.18 95177.18 -2408.7265 -2408.7265 738000 -9082.2327 -9082.2327 -9251.4336 -9251.4336 327.33075 327.33075 95040.978 95040.978 3228.7604 3228.7604 Loop time of 54.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.768 | 53.768 | 53.768 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065047 | 0.065047 | 0.065047 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49176 | 0.49176 | 0.49176 | 0.0 | 0.90 Other | | 0.01988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550000 ave 550000 max 550000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550000 Ave neighs/atom = 137.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204884713423, Press = 1.71516602030152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 738000 -9082.2327 -9082.2327 -9251.4336 -9251.4336 327.33075 327.33075 95040.978 95040.978 3228.7604 3228.7604 739000 -9080.4048 -9080.4048 -9254.5031 -9254.5031 336.80502 336.80502 95162.883 95162.883 738.03521 738.03521 Loop time of 54.4942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.137 hours/ns, 18.351 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.858 | 53.858 | 53.858 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085023 | 0.085023 | 0.085023 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49061 | 0.49061 | 0.49061 | 0.0 | 0.90 Other | | 0.06012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550584 ave 550584 max 550584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550584 Ave neighs/atom = 137.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20164085661, Press = 1.73122857130774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 739000 -9080.4048 -9080.4048 -9254.5031 -9254.5031 336.80502 336.80502 95162.883 95162.883 738.03521 738.03521 740000 -9083.0038 -9083.0038 -9251.8249 -9251.8249 326.59586 326.59586 95191.751 95191.751 -1207.0664 -1207.0664 Loop time of 53.227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.787 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.743 | 52.743 | 52.743 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33026 | 0.33026 | 0.33026 | 0.0 | 0.62 Other | | 0.04009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550236 ave 550236 max 550236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550236 Ave neighs/atom = 137.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201942231952, Press = 1.68084820368091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 740000 -9083.0038 -9083.0038 -9251.8249 -9251.8249 326.59586 326.59586 95191.751 95191.751 -1207.0664 -1207.0664 741000 -9079.0071 -9079.0071 -9251.2445 -9251.2445 333.20487 333.20487 95084.263 95084.263 2381.6055 2381.6055 Loop time of 54.6915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.192 hours/ns, 18.284 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.989 | 53.989 | 53.989 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54246 | 0.54246 | 0.54246 | 0.0 | 0.99 Other | | 0.03398 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550188 ave 550188 max 550188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550188 Ave neighs/atom = 137.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200965273452, Press = 1.64504171216768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 741000 -9079.0071 -9079.0071 -9251.2445 -9251.2445 333.20487 333.20487 95084.263 95084.263 2381.6055 2381.6055 742000 -9073.4713 -9073.4713 -9248.9271 -9248.9271 339.43122 339.43122 95177.914 95177.914 -979.02963 -979.02963 Loop time of 51.8023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.390 hours/ns, 19.304 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.128 | 51.128 | 51.128 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12476 | 0.12476 | 0.12476 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46973 | 0.46973 | 0.46973 | 0.0 | 0.91 Other | | 0.07995 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550600 ave 550600 max 550600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550600 Ave neighs/atom = 137.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201522668182, Press = 1.71464197078987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 742000 -9073.4713 -9073.4713 -9248.9271 -9248.9271 339.43122 339.43122 95177.914 95177.914 -979.02963 -979.02963 743000 -9080.8245 -9080.8245 -9254.5384 -9254.5384 336.06129 336.06129 95146.19 95146.19 963.74497 963.74497 Loop time of 53.9665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.991 hours/ns, 18.530 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.438 | 53.438 | 53.438 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065441 | 0.065441 | 0.065441 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3829 | 0.3829 | 0.3829 | 0.0 | 0.71 Other | | 0.07992 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549912 ave 549912 max 549912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549912 Ave neighs/atom = 137.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203478470676, Press = 1.71268167978218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 743000 -9080.8245 -9080.8245 -9254.5384 -9254.5384 336.06129 336.06129 95146.19 95146.19 963.74497 963.74497 744000 -9074.6788 -9074.6788 -9249.7933 -9249.7933 338.77091 338.77091 95202.074 95202.074 -1039.1368 -1039.1368 Loop time of 53.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.751 hours/ns, 18.831 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.656 | 52.656 | 52.656 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065185 | 0.065185 | 0.065185 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3619 | 0.3619 | 0.3619 | 0.0 | 0.68 Other | | 0.02015 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550270 ave 550270 max 550270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550270 Ave neighs/atom = 137.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205504797731, Press = 1.70777666599758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 744000 -9074.6788 -9074.6788 -9249.7933 -9249.7933 338.77091 338.77091 95202.074 95202.074 -1039.1368 -1039.1368 745000 -9081.8322 -9081.8322 -9254.2754 -9254.2754 333.60294 333.60294 95172.068 95172.068 1389.3966 1389.3966 Loop time of 50.323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.979 hours/ns, 19.872 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.755 | 49.755 | 49.755 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.42117 | 0.42117 | 0.42117 | 0.0 | 0.84 Other | | 0.04002 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549864 ave 549864 max 549864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549864 Ave neighs/atom = 137.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207294648438, Press = 1.69602579064725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 745000 -9081.8322 -9081.8322 -9254.2754 -9254.2754 333.60294 333.60294 95172.068 95172.068 1389.3966 1389.3966 746000 -9080.717 -9080.717 -9252.5661 -9252.5661 332.45376 332.45376 95246.032 95246.032 102.65618 102.65618 Loop time of 48.8231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.562 hours/ns, 20.482 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.278 | 48.278 | 48.278 | 0.0 | 98.88 Neigh | 0.058541 | 0.058541 | 0.058541 | 0.0 | 0.12 Comm | 0.085217 | 0.085217 | 0.085217 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36167 | 0.36167 | 0.36167 | 0.0 | 0.74 Other | | 0.04006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550326 ave 550326 max 550326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550326 Ave neighs/atom = 137.582 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208010911721, Press = 1.71516944373782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 746000 -9080.717 -9080.717 -9252.5661 -9252.5661 332.45376 332.45376 95246.032 95246.032 102.65618 102.65618 747000 -9075.4568 -9075.4568 -9251.3991 -9251.3991 340.37228 340.37228 95232.332 95232.332 -4476.9255 -4476.9255 Loop time of 49.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.753 ns/day, 13.688 hours/ns, 20.293 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.644 | 48.644 | 48.644 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43215 | 0.43215 | 0.43215 | 0.0 | 0.88 Other | | 0.08056 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549608 ave 549608 max 549608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549608 Ave neighs/atom = 137.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207971230889, Press = 1.71628126204365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 747000 -9075.4568 -9075.4568 -9251.3991 -9251.3991 340.37228 340.37228 95232.332 95232.332 -4476.9255 -4476.9255 748000 -9084.8716 -9084.8716 -9255.1538 -9255.1538 329.42262 329.42262 95144.843 95144.843 -968.38789 -968.38789 Loop time of 50.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.894 hours/ns, 19.993 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.459 | 49.459 | 49.459 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43433 | 0.43433 | 0.43433 | 0.0 | 0.87 Other | | 0.02023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549724 ave 549724 max 549724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549724 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207431548149, Press = 1.66032094703296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 748000 -9084.8716 -9084.8716 -9255.1538 -9255.1538 329.42262 329.42262 95144.843 95144.843 -968.38789 -968.38789 749000 -9081.7192 -9081.7192 -9254.0097 -9254.0097 333.30754 333.30754 95136.703 95136.703 284.67737 284.67737 Loop time of 50.0729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.909 hours/ns, 19.971 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.636 | 49.636 | 49.636 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.58 Other | | 0.04011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550288 ave 550288 max 550288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550288 Ave neighs/atom = 137.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207403286309, Press = 1.65959395969342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 749000 -9081.7192 -9081.7192 -9254.0097 -9254.0097 333.30754 333.30754 95136.703 95136.703 284.67737 284.67737 750000 -9075.0571 -9075.0571 -9248.5455 -9248.5455 335.62497 335.62497 95174.464 95174.464 -2405.6251 -2405.6251 Loop time of 49.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.673 hours/ns, 20.315 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.677 | 48.677 | 48.677 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34009 | 0.34009 | 0.34009 | 0.0 | 0.69 Other | | 0.08168 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550226 ave 550226 max 550226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550226 Ave neighs/atom = 137.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208774267142, Press = 1.63961599551487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 750000 -9075.0571 -9075.0571 -9248.5455 -9248.5455 335.62497 335.62497 95174.464 95174.464 -2405.6251 -2405.6251 751000 -9080.9252 -9080.9252 -9253.7874 -9253.7874 334.41366 334.41366 95061.262 95061.262 2468.6222 2468.6222 Loop time of 49.6871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.802 hours/ns, 20.126 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.161 | 49.161 | 49.161 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085383 | 0.085383 | 0.085383 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39998 | 0.39998 | 0.39998 | 0.0 | 0.80 Other | | 0.04031 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550090 ave 550090 max 550090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550090 Ave neighs/atom = 137.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210138052559, Press = 1.64645372488818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 751000 -9080.9252 -9080.9252 -9253.7874 -9253.7874 334.41366 334.41366 95061.262 95061.262 2468.6222 2468.6222 752000 -9076.1229 -9076.1229 -9248.6803 -9248.6803 333.82396 333.82396 95181.045 95181.045 1136.2896 1136.2896 Loop time of 50.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.144 hours/ns, 19.640 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.467 | 50.467 | 50.467 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084957 | 0.084957 | 0.084957 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29196 | 0.29196 | 0.29196 | 0.0 | 0.57 Other | | 0.07329 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550564 ave 550564 max 550564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550564 Ave neighs/atom = 137.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210073506522, Press = 1.67732137821067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 752000 -9076.1229 -9076.1229 -9248.6803 -9248.6803 333.82396 333.82396 95181.045 95181.045 1136.2896 1136.2896 753000 -9079.6317 -9079.6317 -9247.5284 -9247.5284 324.80758 324.80758 95185.178 95185.178 -427.41001 -427.41001 Loop time of 48.038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.344 hours/ns, 20.817 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.64 | 47.64 | 47.64 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045167 | 0.045167 | 0.045167 | 0.0 | 0.09 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.31297 | 0.31297 | 0.31297 | 0.0 | 0.65 Other | | 0.04023 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549818 ave 549818 max 549818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549818 Ave neighs/atom = 137.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210137115418, Press = 1.71869097309462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 753000 -9079.6317 -9079.6317 -9247.5284 -9247.5284 324.80758 324.80758 95185.178 95185.178 -427.41001 -427.41001 754000 -9080.7239 -9080.7239 -9254.413 -9254.413 336.01332 336.01332 95163.772 95163.772 -1284.9047 -1284.9047 Loop time of 45.982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.773 hours/ns, 21.748 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.323 | 45.323 | 45.323 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47804 | 0.47804 | 0.47804 | 0.0 | 1.04 Other | | 0.03306 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549956 ave 549956 max 549956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549956 Ave neighs/atom = 137.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210641011953, Press = 1.67664903424708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 754000 -9080.7239 -9080.7239 -9254.413 -9254.413 336.01332 336.01332 95163.772 95163.772 -1284.9047 -1284.9047 755000 -9076.8328 -9076.8328 -9246.898 -9246.898 329.00269 329.00269 95174.721 95174.721 -3276.3983 -3276.3983 Loop time of 47.517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.199 hours/ns, 21.045 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.992 | 46.992 | 46.992 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35949 | 0.35949 | 0.35949 | 0.0 | 0.76 Other | | 0.06011 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550370 ave 550370 max 550370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550370 Ave neighs/atom = 137.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207818848629, Press = 1.65549378024662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 755000 -9076.8328 -9076.8328 -9246.898 -9246.898 329.00269 329.00269 95174.721 95174.721 -3276.3983 -3276.3983 756000 -9081.7971 -9081.7971 -9254.5106 -9254.5106 334.12594 334.12594 95171.367 95171.367 843.49206 843.49206 Loop time of 47.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.230 hours/ns, 20.996 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.28 | 47.28 | 47.28 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045557 | 0.045557 | 0.045557 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28305 | 0.28305 | 0.28305 | 0.0 | 0.59 Other | | 0.0205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550142 ave 550142 max 550142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550142 Ave neighs/atom = 137.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20692396184, Press = 1.6665509644807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 756000 -9081.7971 -9081.7971 -9254.5106 -9254.5106 334.12594 334.12594 95171.367 95171.367 843.49206 843.49206 757000 -9078.8553 -9078.8553 -9247.815 -9247.815 326.86405 326.86405 95167.25 95167.25 1745.9464 1745.9464 Loop time of 47.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.311 hours/ns, 20.869 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.492 | 47.492 | 47.492 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.28126 | 0.28126 | 0.28126 | 0.0 | 0.59 Other | | 0.03992 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549914 ave 549914 max 549914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549914 Ave neighs/atom = 137.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208232433825, Press = 1.6371050589468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 757000 -9078.8553 -9078.8553 -9247.815 -9247.815 326.86405 326.86405 95167.25 95167.25 1745.9464 1745.9464 758000 -9078.8311 -9078.8311 -9250.6672 -9250.6672 332.42863 332.42863 95209.43 95209.43 -1380.297 -1380.297 Loop time of 47.9808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.328 hours/ns, 20.842 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.481 | 47.481 | 47.481 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35324 | 0.35324 | 0.35324 | 0.0 | 0.74 Other | | 0.04033 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550266 ave 550266 max 550266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550266 Ave neighs/atom = 137.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207079487434, Press = 1.63253764098344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 758000 -9078.8311 -9078.8311 -9250.6672 -9250.6672 332.42863 332.42863 95209.43 95209.43 -1380.297 -1380.297 759000 -9076.976 -9076.976 -9248.2479 -9248.2479 331.33709 331.33709 95137.264 95137.264 -2707.1879 -2707.1879 Loop time of 46.7196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.148 | 46.148 | 46.148 | 0.0 | 98.78 Neigh | 0.035198 | 0.035198 | 0.035198 | 0.0 | 0.08 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38082 | 0.38082 | 0.38082 | 0.0 | 0.82 Other | | 0.02997 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549970 ave 549970 max 549970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549970 Ave neighs/atom = 137.493 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204855311478, Press = 1.65952851953528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 759000 -9076.976 -9076.976 -9248.2479 -9248.2479 331.33709 331.33709 95137.264 95137.264 -2707.1879 -2707.1879 760000 -9080.4695 -9080.4695 -9252.0073 -9252.0073 331.85136 331.85136 95074.417 95074.417 1118.6521 1118.6521 Loop time of 56.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.691 hours/ns, 17.702 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.902 | 55.902 | 55.902 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40147 | 0.40147 | 0.40147 | 0.0 | 0.71 Other | | 0.06004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550562 ave 550562 max 550562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550562 Ave neighs/atom = 137.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205274908251, Press = 1.6651324985579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 760000 -9080.4695 -9080.4695 -9252.0073 -9252.0073 331.85136 331.85136 95074.417 95074.417 1118.6521 1118.6521 761000 -9073.3294 -9073.3294 -9250.5686 -9250.5686 342.88116 342.88116 95236.409 95236.409 -1213.0908 -1213.0908 Loop time of 55.0386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.289 hours/ns, 18.169 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.584 | 54.584 | 54.584 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085309 | 0.085309 | 0.085309 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32934 | 0.32934 | 0.32934 | 0.0 | 0.60 Other | | 0.03996 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550720 ave 550720 max 550720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550720 Ave neighs/atom = 137.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207850872423, Press = 1.64710740711312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 761000 -9073.3294 -9073.3294 -9250.5686 -9250.5686 342.88116 342.88116 95236.409 95236.409 -1213.0908 -1213.0908 762000 -9080.7157 -9080.7157 -9250.0802 -9250.0802 327.64719 327.64719 95142.654 95142.654 473.93563 473.93563 Loop time of 47.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.193 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.62 | 46.62 | 46.62 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086214 | 0.086214 | 0.086214 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43851 | 0.43851 | 0.43851 | 0.0 | 0.93 Other | | 0.04038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549902 ave 549902 max 549902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549902 Ave neighs/atom = 137.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207932447205, Press = 1.65978423215988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 762000 -9080.7157 -9080.7157 -9250.0802 -9250.0802 327.64719 327.64719 95142.654 95142.654 473.93563 473.93563 763000 -9080.8261 -9080.8261 -9250.8548 -9250.8548 328.93213 328.93213 95093.462 95093.462 -56.681394 -56.681394 Loop time of 53.6579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.905 hours/ns, 18.637 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.192 | 53.192 | 53.192 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3214 | 0.3214 | 0.3214 | 0.0 | 0.60 Other | | 0.03983 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550136 ave 550136 max 550136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550136 Ave neighs/atom = 137.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.209515251086, Press = 1.64044178750021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 763000 -9080.8261 -9080.8261 -9250.8548 -9250.8548 328.93213 328.93213 95093.462 95093.462 -56.681394 -56.681394 764000 -9082.4215 -9082.4215 -9251.9445 -9251.9445 327.95378 327.95378 95146.381 95146.381 -1146.9763 -1146.9763 Loop time of 54.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.258 hours/ns, 18.206 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.542 | 54.542 | 54.542 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084892 | 0.084892 | 0.084892 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2614 | 0.2614 | 0.2614 | 0.0 | 0.48 Other | | 0.04003 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550834 ave 550834 max 550834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550834 Ave neighs/atom = 137.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208416892057, Press = 1.69554961275355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 764000 -9082.4215 -9082.4215 -9251.9445 -9251.9445 327.95378 327.95378 95146.381 95146.381 -1146.9763 -1146.9763 765000 -9079.6464 -9079.6464 -9249.4002 -9249.4002 328.40038 328.40038 95109.634 95109.634 2761.9603 2761.9603 Loop time of 50.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.935 hours/ns, 19.934 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.516 | 49.516 | 49.516 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15558 | 0.15558 | 0.15558 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4729 | 0.4729 | 0.4729 | 0.0 | 0.94 Other | | 0.02017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550336 ave 550336 max 550336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550336 Ave neighs/atom = 137.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204732195458, Press = 1.65999778540972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 765000 -9079.6464 -9079.6464 -9249.4002 -9249.4002 328.40038 328.40038 95109.634 95109.634 2761.9603 2761.9603 766000 -9084.7867 -9084.7867 -9256.0835 -9256.0835 331.38532 331.38532 95165.796 95165.796 1071.8469 1071.8469 Loop time of 52.0485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.458 hours/ns, 19.213 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.449 | 51.449 | 51.449 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16492 | 0.16492 | 0.16492 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37426 | 0.37426 | 0.37426 | 0.0 | 0.72 Other | | 0.05999 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550386 ave 550386 max 550386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550386 Ave neighs/atom = 137.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204216639359, Press = 1.67760636319093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 766000 -9084.7867 -9084.7867 -9256.0835 -9256.0835 331.38532 331.38532 95165.796 95165.796 1071.8469 1071.8469 767000 -9080.1763 -9080.1763 -9255.0785 -9255.0785 338.36018 338.36018 95247.294 95247.294 591.30244 591.30244 Loop time of 52.4949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.582 hours/ns, 19.049 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.855 | 51.855 | 51.855 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077266 | 0.077266 | 0.077266 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50306 | 0.50306 | 0.50306 | 0.0 | 0.96 Other | | 0.05998 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550340 ave 550340 max 550340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550340 Ave neighs/atom = 137.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201757452372, Press = 1.69296767992093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 767000 -9080.1763 -9080.1763 -9255.0785 -9255.0785 338.36018 338.36018 95247.294 95247.294 591.30244 591.30244 768000 -9076.312 -9076.312 -9249.4688 -9249.4688 334.98363 334.98363 95158.886 95158.886 -84.390439 -84.390439 Loop time of 43.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.177 hours/ns, 22.811 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.262 | 43.262 | 43.262 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39002 | 0.39002 | 0.39002 | 0.0 | 0.89 Other | | 0.04007 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549864 ave 549864 max 549864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549864 Ave neighs/atom = 137.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201366685868, Press = 1.67800037198773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 768000 -9076.312 -9076.312 -9249.4688 -9249.4688 334.98363 334.98363 95158.886 95158.886 -84.390439 -84.390439 769000 -9082.4463 -9082.4463 -9251.84 -9251.84 327.70357 327.70357 95141.882 95141.882 -1061.5233 -1061.5233 Loop time of 41.6541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.571 hours/ns, 24.007 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.288 | 41.288 | 41.288 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084763 | 0.084763 | 0.084763 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20105 | 0.20105 | 0.20105 | 0.0 | 0.48 Other | | 0.07995 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550106 ave 550106 max 550106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550106 Ave neighs/atom = 137.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200123291154, Press = 1.6450841405971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 769000 -9082.4463 -9082.4463 -9251.84 -9251.84 327.70357 327.70357 95141.882 95141.882 -1061.5233 -1061.5233 770000 -9080.2815 -9080.2815 -9250.8148 -9250.8148 329.90819 329.90819 95184.49 95184.49 654.31632 654.31632 Loop time of 41.3802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.088 ns/day, 11.495 hours/ns, 24.166 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.893 | 40.893 | 40.893 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065753 | 0.065753 | 0.065753 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.38137 | 0.38137 | 0.38137 | 0.0 | 0.92 Other | | 0.04008 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550270 ave 550270 max 550270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550270 Ave neighs/atom = 137.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201139517601, Press = 1.65785318686543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 770000 -9080.2815 -9080.2815 -9250.8148 -9250.8148 329.90819 329.90819 95184.49 95184.49 654.31632 654.31632 771000 -9078.1556 -9078.1556 -9249.7202 -9249.7202 331.90322 331.90322 95055.432 95055.432 913.12513 913.12513 Loop time of 37.4742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.409 hours/ns, 26.685 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.038 | 37.038 | 37.038 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065014 | 0.065014 | 0.065014 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32134 | 0.32134 | 0.32134 | 0.0 | 0.86 Other | | 0.05002 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549984 ave 549984 max 549984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549984 Ave neighs/atom = 137.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202425631645, Press = 1.64367518687058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 771000 -9078.1556 -9078.1556 -9249.7202 -9249.7202 331.90322 331.90322 95055.432 95055.432 913.12513 913.12513 772000 -9079.8708 -9079.8708 -9251.8611 -9251.8611 332.727 332.727 95111.027 95111.027 -3043.711 -3043.711 Loop time of 43.8516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.804 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.31 | 43.31 | 43.31 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37245 | 0.37245 | 0.37245 | 0.0 | 0.85 Other | | 0.03987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550968 ave 550968 max 550968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550968 Ave neighs/atom = 137.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202730187045, Press = 1.59529426422619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 772000 -9079.8708 -9079.8708 -9251.8611 -9251.8611 332.727 332.727 95111.027 95111.027 -3043.711 -3043.711 773000 -9077.8164 -9077.8164 -9251.2302 -9251.2302 335.48085 335.48085 95141.698 95141.698 -258.5357 -258.5357 Loop time of 46.845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.347 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.279 | 46.279 | 46.279 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.31 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.40256 | 0.40256 | 0.40256 | 0.0 | 0.86 Other | | 0.01973 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550490 ave 550490 max 550490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550490 Ave neighs/atom = 137.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203100991198, Press = 1.63368910207102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 773000 -9077.8164 -9077.8164 -9251.2302 -9251.2302 335.48085 335.48085 95141.698 95141.698 -258.5357 -258.5357 774000 -9080.1944 -9080.1944 -9252.1463 -9252.1463 332.6525 332.6525 95196.383 95196.383 727.81026 727.81026 Loop time of 45.1147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.532 hours/ns, 22.166 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.528 | 44.528 | 44.528 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4422 | 0.4422 | 0.4422 | 0.0 | 0.98 Other | | 0.04002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550422 ave 550422 max 550422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550422 Ave neighs/atom = 137.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202601566008, Press = 1.62828394085888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 774000 -9080.1944 -9080.1944 -9252.1463 -9252.1463 332.6525 332.6525 95196.383 95196.383 727.81026 727.81026 775000 -9085.8116 -9085.8116 -9256.0093 -9256.0093 329.25909 329.25909 95211.892 95211.892 -1220.5728 -1220.5728 Loop time of 44.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.425 hours/ns, 22.357 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.173 | 44.173 | 44.173 | 0.0 | 98.76 Neigh | 0.068313 | 0.068313 | 0.068313 | 0.0 | 0.15 Comm | 0.06496 | 0.06496 | 0.06496 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34241 | 0.34241 | 0.34241 | 0.0 | 0.77 Other | | 0.07997 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550602 ave 550602 max 550602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550602 Ave neighs/atom = 137.65 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203019325173, Press = 1.60938947668104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 775000 -9085.8116 -9085.8116 -9256.0093 -9256.0093 329.25909 329.25909 95211.892 95211.892 -1220.5728 -1220.5728 776000 -9078.6375 -9078.6375 -9249.475 -9249.475 330.49676 330.49676 95177.634 95177.634 504.58836 504.58836 Loop time of 43.2405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.998 ns/day, 12.011 hours/ns, 23.126 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.895 | 42.895 | 42.895 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064106 | 0.064106 | 0.064106 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26128 | 0.26128 | 0.26128 | 0.0 | 0.60 Other | | 0.01975 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549988 ave 549988 max 549988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549988 Ave neighs/atom = 137.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200732110313, Press = 1.61973206356237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 776000 -9078.6375 -9078.6375 -9249.475 -9249.475 330.49676 330.49676 95177.634 95177.634 504.58836 504.58836 777000 -9078.9856 -9078.9856 -9255.4867 -9255.4867 341.45333 341.45333 95149.599 95149.599 -119.4029 -119.4029 Loop time of 45.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.564 hours/ns, 22.108 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.719 | 44.719 | 44.719 | 0.0 | 98.87 Neigh | 0.036316 | 0.036316 | 0.036316 | 0.0 | 0.08 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33191 | 0.33191 | 0.33191 | 0.0 | 0.73 Other | | 0.03992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550590 ave 550590 max 550590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550590 Ave neighs/atom = 137.648 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203715019342, Press = 1.66464547639816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 777000 -9078.9856 -9078.9856 -9255.4867 -9255.4867 341.45333 341.45333 95149.599 95149.599 -119.4029 -119.4029 778000 -9080.2336 -9080.2336 -9252.8634 -9252.8634 333.96417 333.96417 95157.466 95157.466 1723.476 1723.476 Loop time of 44.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.702 | 43.702 | 43.702 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42167 | 0.42167 | 0.42167 | 0.0 | 0.95 Other | | 0.03981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550356 ave 550356 max 550356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550356 Ave neighs/atom = 137.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20293404434, Press = 1.63449247995668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 778000 -9080.2336 -9080.2336 -9252.8634 -9252.8634 333.96417 333.96417 95157.466 95157.466 1723.476 1723.476 779000 -9075.1998 -9075.1998 -9248.5199 -9248.5199 335.29962 335.29962 95156.743 95156.743 -446.43498 -446.43498 Loop time of 42.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.675 hours/ns, 23.792 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.582 | 41.582 | 41.582 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094595 | 0.094595 | 0.094595 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33526 | 0.33526 | 0.33526 | 0.0 | 0.80 Other | | 0.01968 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550162 ave 550162 max 550162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550162 Ave neighs/atom = 137.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201649956538, Press = 1.63550405453841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 779000 -9075.1998 -9075.1998 -9248.5199 -9248.5199 335.29962 335.29962 95156.743 95156.743 -446.43498 -446.43498 780000 -9080.1387 -9080.1387 -9253.9065 -9253.9065 336.16552 336.16552 95247.316 95247.316 -1664.2884 -1664.2884 Loop time of 41.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.872 | 40.872 | 40.872 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065148 | 0.065148 | 0.065148 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22186 | 0.22186 | 0.22186 | 0.0 | 0.54 Other | | 0.03985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550008 ave 550008 max 550008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550008 Ave neighs/atom = 137.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204570609781, Press = 1.63766676441021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 780000 -9080.1387 -9080.1387 -9253.9065 -9253.9065 336.16552 336.16552 95247.316 95247.316 -1664.2884 -1664.2884 781000 -9081.6398 -9081.6398 -9252.0617 -9252.0617 329.69276 329.69276 95168.276 95168.276 -78.393879 -78.393879 Loop time of 41.1564 on 1 procs for 1000 steps with 4000 atoms Performance: 2.099 ns/day, 11.432 hours/ns, 24.298 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.658 | 40.658 | 40.658 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055508 | 0.055508 | 0.055508 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37304 | 0.37304 | 0.37304 | 0.0 | 0.91 Other | | 0.0703 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549482 ave 549482 max 549482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549482 Ave neighs/atom = 137.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202937288729, Press = 1.57743237299333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 781000 -9081.6398 -9081.6398 -9252.0617 -9252.0617 329.69276 329.69276 95168.276 95168.276 -78.393879 -78.393879 782000 -9085.0767 -9085.0767 -9255.1656 -9255.1656 329.04844 329.04844 95079.556 95079.556 1499.6147 1499.6147 Loop time of 41.2581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.461 hours/ns, 24.238 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.864 | 40.864 | 40.864 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04441 | 0.04441 | 0.04441 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33013 | 0.33013 | 0.33013 | 0.0 | 0.80 Other | | 0.01982 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550362 ave 550362 max 550362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550362 Ave neighs/atom = 137.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201551273731, Press = 1.63546688321472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 782000 -9085.0767 -9085.0767 -9255.1656 -9255.1656 329.04844 329.04844 95079.556 95079.556 1499.6147 1499.6147 783000 -9078.3357 -9078.3357 -9247.9509 -9247.9509 328.1321 328.1321 95103.553 95103.553 2232.7608 2232.7608 Loop time of 41.3268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.480 hours/ns, 24.197 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.882 | 40.882 | 40.882 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090274 | 0.090274 | 0.090274 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 0.64 Other | | 0.08934 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550816 ave 550816 max 550816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550816 Ave neighs/atom = 137.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19879628522, Press = 1.65374330389966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 783000 -9078.3357 -9078.3357 -9247.9509 -9247.9509 328.1321 328.1321 95103.553 95103.553 2232.7608 2232.7608 784000 -9083.244 -9083.244 -9254.0186 -9254.0186 330.37495 330.37495 95105.588 95105.588 -204.76145 -204.76145 Loop time of 41.4385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.132 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.002 | 41.002 | 41.002 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080267 | 0.080267 | 0.080267 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31684 | 0.31684 | 0.31684 | 0.0 | 0.76 Other | | 0.03975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550850 ave 550850 max 550850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550850 Ave neighs/atom = 137.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.198776242936, Press = 1.63823486018289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 784000 -9083.244 -9083.244 -9254.0186 -9254.0186 330.37495 330.37495 95105.588 95105.588 -204.76145 -204.76145 785000 -9080.0731 -9080.0731 -9251.7291 -9251.7291 332.08022 332.08022 95103.595 95103.595 2940.8892 2940.8892 Loop time of 42.5868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.830 hours/ns, 23.481 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074657 | 0.074657 | 0.074657 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41772 | 0.41772 | 0.41772 | 0.0 | 0.98 Other | | 0.04004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550736 ave 550736 max 550736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550736 Ave neighs/atom = 137.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.199315022424, Press = 1.62691444122098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 785000 -9080.0731 -9080.0731 -9251.7291 -9251.7291 332.08022 332.08022 95103.595 95103.595 2940.8892 2940.8892 786000 -9080.968 -9080.968 -9254.8387 -9254.8387 336.36451 336.36451 95160.05 95160.05 -643.95318 -643.95318 Loop time of 47.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.230 hours/ns, 20.996 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.031 | 47.031 | 47.031 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.432 | 0.432 | 0.432 | 0.0 | 0.91 Other | | 0.05997 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550480 ave 550480 max 550480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550480 Ave neighs/atom = 137.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196428048885, Press = 1.6515247307896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 786000 -9080.968 -9080.968 -9254.8387 -9254.8387 336.36451 336.36451 95160.05 95160.05 -643.95318 -643.95318 787000 -9083.1693 -9083.1693 -9257.7637 -9257.7637 337.76474 337.76474 95152.949 95152.949 508.1825 508.1825 Loop time of 44.5092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.364 hours/ns, 22.467 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.99 | 43.99 | 43.99 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34396 | 0.34396 | 0.34396 | 0.0 | 0.77 Other | | 0.05028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549956 ave 549956 max 549956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549956 Ave neighs/atom = 137.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195218863779, Press = 1.65724475816946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 787000 -9083.1693 -9083.1693 -9257.7637 -9257.7637 337.76474 337.76474 95152.949 95152.949 508.1825 508.1825 788000 -9077.989 -9077.989 -9249.7443 -9249.7443 332.27221 332.27221 95151.94 95151.94 128.36113 128.36113 Loop time of 45.762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.712 hours/ns, 21.852 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.233 | 45.233 | 45.233 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04552 | 0.04552 | 0.04552 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46374 | 0.46374 | 0.46374 | 0.0 | 1.01 Other | | 0.01994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550268 ave 550268 max 550268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550268 Ave neighs/atom = 137.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192717470942, Press = 1.6307058549191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 788000 -9077.989 -9077.989 -9249.7443 -9249.7443 332.27221 332.27221 95151.94 95151.94 128.36113 128.36113 789000 -9080.8856 -9080.8856 -9252.6434 -9252.6434 332.27713 332.27713 95209.75 95209.75 773.5971 773.5971 Loop time of 44.8538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.459 hours/ns, 22.295 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.446 | 44.446 | 44.446 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095809 | 0.095809 | 0.095809 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28204 | 0.28204 | 0.28204 | 0.0 | 0.63 Other | | 0.03021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550556 ave 550556 max 550556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550556 Ave neighs/atom = 137.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194832493932, Press = 1.6422430876711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 789000 -9080.8856 -9080.8856 -9252.6434 -9252.6434 332.27713 332.27713 95209.75 95209.75 773.5971 773.5971 790000 -9078.8844 -9078.8844 -9249.4212 -9249.4212 329.91495 329.91495 95167.732 95167.732 -746.28622 -746.28622 Loop time of 42.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.789 hours/ns, 23.563 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.98 | 41.98 | 41.98 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065475 | 0.065475 | 0.065475 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35344 | 0.35344 | 0.35344 | 0.0 | 0.83 Other | | 0.04003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550018 ave 550018 max 550018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550018 Ave neighs/atom = 137.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19494816384, Press = 1.65851418889415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 790000 -9078.8844 -9078.8844 -9249.4212 -9249.4212 329.91495 329.91495 95167.732 95167.732 -746.28622 -746.28622 791000 -9085.1895 -9085.1895 -9255.4575 -9255.4575 329.39518 329.39518 95183.867 95183.867 450.02291 450.02291 Loop time of 43.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.175 hours/ns, 22.815 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.32 | 43.32 | 43.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30224 | 0.30224 | 0.30224 | 0.0 | 0.69 Other | | 0.06228 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550104 ave 550104 max 550104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550104 Ave neighs/atom = 137.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192809635644, Press = 1.60419816870556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 791000 -9085.1895 -9085.1895 -9255.4575 -9255.4575 329.39518 329.39518 95183.867 95183.867 450.02291 450.02291 792000 -9078.3861 -9078.3861 -9250.0646 -9250.0646 332.12382 332.12382 95211.266 95211.266 7.5848766 7.5848766 Loop time of 43.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.074 hours/ns, 23.007 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.937 | 42.937 | 42.937 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36342 | 0.36342 | 0.36342 | 0.0 | 0.84 Other | | 0.1004 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550050 ave 550050 max 550050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550050 Ave neighs/atom = 137.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19154284975, Press = 1.61871961659041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 792000 -9078.3861 -9078.3861 -9250.0646 -9250.0646 332.12382 332.12382 95211.266 95211.266 7.5848766 7.5848766 793000 -9084.7977 -9084.7977 -9257.3209 -9257.3209 333.75773 333.75773 95167.459 95167.459 14.771328 14.771328 Loop time of 42.4167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.576 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.068 | 42.068 | 42.068 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085742 | 0.085742 | 0.085742 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24279 | 0.24279 | 0.24279 | 0.0 | 0.57 Other | | 0.02041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549866 ave 549866 max 549866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549866 Ave neighs/atom = 137.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.188353095614, Press = 1.60432151538595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 793000 -9084.7977 -9084.7977 -9257.3209 -9257.3209 333.75773 333.75773 95167.459 95167.459 14.771328 14.771328 794000 -9079.2968 -9079.2968 -9251.2217 -9251.2217 332.60053 332.60053 95237.654 95237.654 993.67209 993.67209 Loop time of 43.7616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.156 hours/ns, 22.851 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.123 | 43.123 | 43.123 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46306 | 0.46306 | 0.46306 | 0.0 | 1.06 Other | | 0.04039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550238 ave 550238 max 550238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550238 Ave neighs/atom = 137.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187425367485, Press = 1.59787876635196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 794000 -9079.2968 -9079.2968 -9251.2217 -9251.2217 332.60053 332.60053 95237.654 95237.654 993.67209 993.67209 795000 -9083.9821 -9083.9821 -9256.3171 -9256.3171 333.39385 333.39385 95238.168 95238.168 -401.35435 -401.35435 Loop time of 42.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.690 hours/ns, 23.763 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.484 | 41.484 | 41.484 | 0.0 | 98.58 Neigh | 0.037779 | 0.037779 | 0.037779 | 0.0 | 0.09 Comm | 0.21456 | 0.21456 | 0.21456 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30586 | 0.30586 | 0.30586 | 0.0 | 0.73 Other | | 0.04025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550026 ave 550026 max 550026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550026 Ave neighs/atom = 137.506 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184314861322, Press = 1.61779485500584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 795000 -9083.9821 -9083.9821 -9256.3171 -9256.3171 333.39385 333.39385 95238.168 95238.168 -401.35435 -401.35435 796000 -9082.4382 -9082.4382 -9253.4994 -9253.4994 330.92963 330.92963 95224.759 95224.759 -1958.4633 -1958.4633 Loop time of 41.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.567 hours/ns, 24.016 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.209 | 41.209 | 41.209 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065458 | 0.065458 | 0.065458 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34509 | 0.34509 | 0.34509 | 0.0 | 0.83 Other | | 0.02034 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549742 ave 549742 max 549742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549742 Ave neighs/atom = 137.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183885113396, Press = 1.59001534373247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 796000 -9082.4382 -9082.4382 -9253.4994 -9253.4994 330.92963 330.92963 95224.759 95224.759 -1958.4633 -1958.4633 797000 -9083.8455 -9083.8455 -9254.7355 -9254.7355 330.59843 330.59843 95204.533 95204.533 -1003.6415 -1003.6415 Loop time of 41.5808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.550 hours/ns, 24.050 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.061 | 41.061 | 41.061 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33381 | 0.33381 | 0.33381 | 0.0 | 0.80 Other | | 0.04006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549740 ave 549740 max 549740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549740 Ave neighs/atom = 137.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18066893589, Press = 1.58530128158254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 797000 -9083.8455 -9083.8455 -9254.7355 -9254.7355 330.59843 330.59843 95204.533 95204.533 -1003.6415 -1003.6415 798000 -9082.174 -9082.174 -9255.7683 -9255.7683 335.82989 335.82989 95229.734 95229.734 -501.71062 -501.71062 Loop time of 41.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.603 hours/ns, 23.941 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.261 | 41.261 | 41.261 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32167 | 0.32167 | 0.32167 | 0.0 | 0.77 Other | | 0.08107 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549682 ave 549682 max 549682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549682 Ave neighs/atom = 137.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181117575967, Press = 1.59324789629084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 798000 -9082.174 -9082.174 -9255.7683 -9255.7683 335.82989 335.82989 95229.734 95229.734 -501.71062 -501.71062 799000 -9081.2605 -9081.2605 -9255.2516 -9255.2516 336.59751 336.59751 95305.227 95305.227 -1808.0035 -1808.0035 Loop time of 41.2972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.092 ns/day, 11.471 hours/ns, 24.215 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.739 | 40.739 | 40.739 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085298 | 0.085298 | 0.085298 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41303 | 0.41303 | 0.41303 | 0.0 | 1.00 Other | | 0.06028 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549712 ave 549712 max 549712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549712 Ave neighs/atom = 137.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180990858583, Press = 1.58691732003462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 799000 -9081.2605 -9081.2605 -9255.2516 -9255.2516 336.59751 336.59751 95305.227 95305.227 -1808.0035 -1808.0035 800000 -9080.4677 -9080.4677 -9253.5919 -9253.5919 334.92048 334.92048 95234.651 95234.651 -2004.5367 -2004.5367 Loop time of 41.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.652 hours/ns, 23.840 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.388 | 41.388 | 41.388 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36242 | 0.36242 | 0.36242 | 0.0 | 0.86 Other | | 0.0602 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549158 ave 549158 max 549158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549158 Ave neighs/atom = 137.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179479183023, Press = 1.5612459317108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 800000 -9080.4677 -9080.4677 -9253.5919 -9253.5919 334.92048 334.92048 95234.651 95234.651 -2004.5367 -2004.5367 801000 -9077.0778 -9077.0778 -9253.8315 -9253.8315 341.942 341.942 95313.623 95313.623 -542.91876 -542.91876 Loop time of 42.5189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.811 hours/ns, 23.519 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.12 | 42.12 | 42.12 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085267 | 0.085267 | 0.085267 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29384 | 0.29384 | 0.29384 | 0.0 | 0.69 Other | | 0.0199 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549754 ave 549754 max 549754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549754 Ave neighs/atom = 137.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17857055874, Press = 1.55697508090034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 801000 -9077.0778 -9077.0778 -9253.8315 -9253.8315 341.942 341.942 95313.623 95313.623 -542.91876 -542.91876 802000 -9083.4512 -9083.4512 -9255.7541 -9255.7541 333.33169 333.33169 95141.101 95141.101 1004.9463 1004.9463 Loop time of 41.0094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.392 hours/ns, 24.385 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.608 | 40.608 | 40.608 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096576 | 0.096576 | 0.096576 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25903 | 0.25903 | 0.25903 | 0.0 | 0.63 Other | | 0.0458 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549206 ave 549206 max 549206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549206 Ave neighs/atom = 137.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179619378442, Press = 1.60812587453856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 802000 -9083.4512 -9083.4512 -9255.7541 -9255.7541 333.33169 333.33169 95141.101 95141.101 1004.9463 1004.9463 803000 -9079.2924 -9079.2924 -9252.3119 -9252.3119 334.71807 334.71807 95139.844 95139.844 1600.4423 1600.4423 Loop time of 38.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.690 hours/ns, 25.984 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.014 | 38.014 | 38.014 | 0.0 | 98.77 Neigh | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.10 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30246 | 0.30246 | 0.30246 | 0.0 | 0.79 Other | | 0.02002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549966 ave 549966 max 549966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549966 Ave neighs/atom = 137.492 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180815339403, Press = 1.5616885887299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 803000 -9079.2924 -9079.2924 -9252.3119 -9252.3119 334.71807 334.71807 95139.844 95139.844 1600.4423 1600.4423 804000 -9081.2296 -9081.2296 -9252.3657 -9252.3657 331.07442 331.07442 95276.593 95276.593 1974.9286 1974.9286 Loop time of 38.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.784 hours/ns, 25.759 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.313 | 38.313 | 38.313 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34215 | 0.34215 | 0.34215 | 0.0 | 0.88 Other | | 0.01993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550440 ave 550440 max 550440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550440 Ave neighs/atom = 137.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180604906575, Press = 1.53710135817289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 804000 -9081.2296 -9081.2296 -9252.3657 -9252.3657 331.07442 331.07442 95276.593 95276.593 1974.9286 1974.9286 805000 -9079.9466 -9079.9466 -9250.7704 -9250.7704 330.47018 330.47018 95207.014 95207.014 827.06958 827.06958 Loop time of 39.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.107 hours/ns, 25.009 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.493 | 39.493 | 39.493 | 0.0 | 98.77 Neigh | 0.038666 | 0.038666 | 0.038666 | 0.0 | 0.10 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28595 | 0.28595 | 0.28595 | 0.0 | 0.72 Other | | 0.06678 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550606 ave 550606 max 550606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550606 Ave neighs/atom = 137.651 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180736882964, Press = 1.5961194330118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 805000 -9079.9466 -9079.9466 -9250.7704 -9250.7704 330.47018 330.47018 95207.014 95207.014 827.06958 827.06958 806000 -9085.6302 -9085.6302 -9258.0591 -9258.0591 333.5753 333.5753 95200.737 95200.737 1415.3771 1415.3771 Loop time of 51.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.035 | 51.035 | 51.035 | 0.0 | 98.91 Neigh | 0.037547 | 0.037547 | 0.037547 | 0.0 | 0.07 Comm | 0.09006 | 0.09006 | 0.09006 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 0.76 Other | | 0.04609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550094 ave 550094 max 550094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550094 Ave neighs/atom = 137.524 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181269893447, Press = 1.607600380102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 806000 -9085.6302 -9085.6302 -9258.0591 -9258.0591 333.5753 333.5753 95200.737 95200.737 1415.3771 1415.3771 807000 -9087.488 -9087.488 -9255.9251 -9255.9251 325.85292 325.85292 95199.207 95199.207 616.46648 616.46648 Loop time of 54.9985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.277 hours/ns, 18.182 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.237 | 54.237 | 54.237 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12476 | 0.12476 | 0.12476 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.56749 | 0.56749 | 0.56749 | 0.0 | 1.03 Other | | 0.06969 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549996 ave 549996 max 549996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549996 Ave neighs/atom = 137.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182370278006, Press = 1.59849258799429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 807000 -9087.488 -9087.488 -9255.9251 -9255.9251 325.85292 325.85292 95199.207 95199.207 616.46648 616.46648 808000 -9082.5423 -9082.5423 -9253.1727 -9253.1727 330.09608 330.09608 95180.218 95180.218 2694.4755 2694.4755 Loop time of 48.0207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.339 hours/ns, 20.824 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.418 | 47.418 | 47.418 | 0.0 | 98.74 Neigh | 0.058327 | 0.058327 | 0.058327 | 0.0 | 0.12 Comm | 0.098104 | 0.098104 | 0.098104 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40686 | 0.40686 | 0.40686 | 0.0 | 0.85 Other | | 0.03975 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549748 ave 549748 max 549748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549748 Ave neighs/atom = 137.437 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180540891868, Press = 1.5340930023799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 808000 -9082.5423 -9082.5423 -9253.1727 -9253.1727 330.09608 330.09608 95180.218 95180.218 2694.4755 2694.4755 809000 -9090.2945 -9090.2945 -9257.1659 -9257.1659 322.82396 322.82396 95265.678 95265.678 1024.9402 1024.9402 Loop time of 54.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.835 | 53.835 | 53.835 | 0.0 | 98.68 Neigh | 0.057631 | 0.057631 | 0.057631 | 0.0 | 0.11 Comm | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46327 | 0.46327 | 0.46327 | 0.0 | 0.85 Other | | 0.04848 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549812 ave 549812 max 549812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549812 Ave neighs/atom = 137.453 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177714183086, Press = 1.54371669253263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 809000 -9090.2945 -9090.2945 -9257.1659 -9257.1659 322.82396 322.82396 95265.678 95265.678 1024.9402 1024.9402 810000 -9085.6255 -9085.6255 -9256.6156 -9256.6156 330.79202 330.79202 95257.435 95257.435 -299.15313 -299.15313 Loop time of 52.6142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.615 hours/ns, 19.006 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.066 | 52.066 | 52.066 | 0.0 | 98.96 Neigh | 0.04825 | 0.04825 | 0.04825 | 0.0 | 0.09 Comm | 0.13681 | 0.13681 | 0.13681 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32157 | 0.32157 | 0.32157 | 0.0 | 0.61 Other | | 0.0411 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549334 ave 549334 max 549334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549334 Ave neighs/atom = 137.333 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177569891016, Press = 1.55324974753127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 810000 -9085.6255 -9085.6255 -9256.6156 -9256.6156 330.79202 330.79202 95257.435 95257.435 -299.15313 -299.15313 811000 -9083.5349 -9083.5349 -9254.0645 -9254.0645 329.90115 329.90115 95273.312 95273.312 -193.0043 -193.0043 Loop time of 44.4835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.357 hours/ns, 22.480 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.043 | 44.043 | 44.043 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09554 | 0.09554 | 0.09554 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3108 | 0.3108 | 0.3108 | 0.0 | 0.70 Other | | 0.03362 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549456 ave 549456 max 549456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549456 Ave neighs/atom = 137.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177556849723, Press = 1.57775377046815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 811000 -9083.5349 -9083.5349 -9254.0645 -9254.0645 329.90115 329.90115 95273.312 95273.312 -193.0043 -193.0043 812000 -9086.478 -9086.478 -9256.7023 -9256.7023 329.31048 329.31048 95269.129 95269.129 273.89215 273.89215 Loop time of 54.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.035 hours/ns, 18.475 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.435 | 53.435 | 53.435 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46424 | 0.46424 | 0.46424 | 0.0 | 0.86 Other | | 0.04571 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549744 ave 549744 max 549744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549744 Ave neighs/atom = 137.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180147255367, Press = 1.564024107301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 812000 -9086.478 -9086.478 -9256.7023 -9256.7023 329.31048 329.31048 95269.129 95269.129 273.89215 273.89215 813000 -9079.9655 -9079.9655 -9254.4732 -9254.4732 337.59692 337.59692 95225.431 95225.431 -425.18328 -425.18328 Loop time of 50.8256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.675 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.286 | 50.286 | 50.286 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098861 | 0.098861 | 0.098861 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33139 | 0.33139 | 0.33139 | 0.0 | 0.65 Other | | 0.1093 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549588 ave 549588 max 549588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549588 Ave neighs/atom = 137.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180314825722, Press = 1.58044525521814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 813000 -9079.9655 -9079.9655 -9254.4732 -9254.4732 337.59692 337.59692 95225.431 95225.431 -425.18328 -425.18328 814000 -9087.8875 -9087.8875 -9258.9871 -9258.9871 331.00388 331.00388 95258.956 95258.956 -397.16168 -397.16168 Loop time of 39.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.009 hours/ns, 25.232 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.163 | 39.163 | 39.163 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088165 | 0.088165 | 0.088165 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3607 | 0.3607 | 0.3607 | 0.0 | 0.91 Other | | 0.02004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549710 ave 549710 max 549710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549710 Ave neighs/atom = 137.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180851244882, Press = 1.53763319615267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 814000 -9087.8875 -9087.8875 -9258.9871 -9258.9871 331.00388 331.00388 95258.956 95258.956 -397.16168 -397.16168 815000 -9083.1667 -9083.1667 -9255.5855 -9255.5855 333.55582 333.55582 95338.247 95338.247 -4821.3284 -4821.3284 Loop time of 45.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.743 hours/ns, 21.799 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.4 | 45.4 | 45.4 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3273 | 0.3273 | 0.3273 | 0.0 | 0.71 Other | | 0.01949 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549768 ave 549768 max 549768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549768 Ave neighs/atom = 137.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178284905886, Press = 1.53977456395627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 815000 -9083.1667 -9083.1667 -9255.5855 -9255.5855 333.55582 333.55582 95338.247 95338.247 -4821.3284 -4821.3284 816000 -9082.0813 -9082.0813 -9251.9943 -9251.9943 328.70827 328.70827 95164.559 95164.559 -2216.7872 -2216.7872 Loop time of 48.4342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.932 | 47.932 | 47.932 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.25 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.349 | 0.349 | 0.349 | 0.0 | 0.72 Other | | 0.03333 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548936 ave 548936 max 548936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548936 Ave neighs/atom = 137.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17885254007, Press = 1.55512342525276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 816000 -9082.0813 -9082.0813 -9251.9943 -9251.9943 328.70827 328.70827 95164.559 95164.559 -2216.7872 -2216.7872 817000 -9085.5611 -9085.5611 -9256.4663 -9256.4663 330.62776 330.62776 95201.786 95201.786 294.83928 294.83928 Loop time of 46.6893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.969 hours/ns, 21.418 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.225 | 46.225 | 46.225 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051445 | 0.051445 | 0.051445 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.74 Other | | 0.06716 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549986 ave 549986 max 549986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549986 Ave neighs/atom = 137.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17859602126, Press = 1.56641970556567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 817000 -9085.5611 -9085.5611 -9256.4663 -9256.4663 330.62776 330.62776 95201.786 95201.786 294.83928 294.83928 818000 -9084.6338 -9084.6338 -9259.5675 -9259.5675 338.42103 338.42103 95260.197 95260.197 266.03853 266.03853 Loop time of 47.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.309 hours/ns, 20.872 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.307 | 47.307 | 47.307 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44537 | 0.44537 | 0.44537 | 0.0 | 0.93 Other | | 0.0553 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550094 ave 550094 max 550094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550094 Ave neighs/atom = 137.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178346782283, Press = 1.55541215566666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 818000 -9084.6338 -9084.6338 -9259.5675 -9259.5675 338.42103 338.42103 95260.197 95260.197 266.03853 266.03853 819000 -9083.9919 -9083.9919 -9254.617 -9254.617 330.08566 330.08566 95232.062 95232.062 -3713.7293 -3713.7293 Loop time of 48.7135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.532 hours/ns, 20.528 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.099 | 48.099 | 48.099 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08915 | 0.08915 | 0.08915 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43383 | 0.43383 | 0.43383 | 0.0 | 0.89 Other | | 0.09105 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549572 ave 549572 max 549572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549572 Ave neighs/atom = 137.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17780716126, Press = 1.53668448110738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 819000 -9083.9919 -9083.9919 -9254.617 -9254.617 330.08566 330.08566 95232.062 95232.062 -3713.7293 -3713.7293 820000 -9084.7405 -9084.7405 -9257.4614 -9257.4614 334.14026 334.14026 95229.528 95229.528 1587.2404 1587.2404 Loop time of 41.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.639 hours/ns, 23.866 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.439 | 41.439 | 41.439 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10731 | 0.10731 | 0.10731 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 0.80 Other | | 0.01969 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549688 ave 549688 max 549688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549688 Ave neighs/atom = 137.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175529862776, Press = 1.54838194729747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 820000 -9084.7405 -9084.7405 -9257.4614 -9257.4614 334.14026 334.14026 95229.528 95229.528 1587.2404 1587.2404 821000 -9086.3471 -9086.3471 -9255.8067 -9255.8067 327.83102 327.83102 95316.687 95316.687 -1244.2729 -1244.2729 Loop time of 30.592 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.498 hours/ns, 32.688 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.281 | 30.281 | 30.281 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047537 | 0.047537 | 0.047537 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.79 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550334 ave 550334 max 550334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550334 Ave neighs/atom = 137.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175729516875, Press = 1.53824935140337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 821000 -9086.3471 -9086.3471 -9255.8067 -9255.8067 327.83102 327.83102 95316.687 95316.687 -1244.2729 -1244.2729 822000 -9086.1843 -9086.1843 -9256.4412 -9256.4412 329.37338 329.37338 95312.121 95312.121 -2947.7848 -2947.7848 Loop time of 27.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.776 hours/ns, 35.721 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.632 | 27.632 | 27.632 | 0.0 | 98.71 Neigh | 0.018673 | 0.018673 | 0.018673 | 0.0 | 0.07 Comm | 0.082071 | 0.082071 | 0.082071 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24094 | 0.24094 | 0.24094 | 0.0 | 0.86 Other | | 0.02029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550374 ave 550374 max 550374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550374 Ave neighs/atom = 137.594 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17710049799, Press = 1.53847905753457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 822000 -9086.1843 -9086.1843 -9256.4412 -9256.4412 329.37338 329.37338 95312.121 95312.121 -2947.7848 -2947.7848 823000 -9089.4518 -9089.4518 -9259.584 -9259.584 329.13218 329.13218 95249.018 95249.018 -324.24694 -324.24694 Loop time of 25.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.173 hours/ns, 38.724 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.474 | 25.474 | 25.474 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066274 | 0.066274 | 0.066274 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26198 | 0.26198 | 0.26198 | 0.0 | 1.01 Other | | 0.0211 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549404 ave 549404 max 549404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549404 Ave neighs/atom = 137.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177614161942, Press = 1.54740099328313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 823000 -9089.4518 -9089.4518 -9259.584 -9259.584 329.13218 329.13218 95249.018 95249.018 -324.24694 -324.24694 824000 -9088.9123 -9088.9123 -9260.4095 -9260.4095 331.77303 331.77303 95231.161 95231.161 -1649.6771 -1649.6771 Loop time of 28.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 3.017 ns/day, 7.956 hours/ns, 34.916 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.323 | 28.323 | 28.323 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085996 | 0.085996 | 0.085996 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21109 | 0.21109 | 0.21109 | 0.0 | 0.74 Other | | 0.02018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549614 ave 549614 max 549614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549614 Ave neighs/atom = 137.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177412000605, Press = 1.54430203847476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 824000 -9088.9123 -9088.9123 -9260.4095 -9260.4095 331.77303 331.77303 95231.161 95231.161 -1649.6771 -1649.6771 825000 -9087.9641 -9087.9641 -9260.6788 -9260.6788 334.12838 334.12838 95182.882 95182.882 4197.0206 4197.0206 Loop time of 28.2318 on 1 procs for 1000 steps with 4000 atoms Performance: 3.060 ns/day, 7.842 hours/ns, 35.421 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.985 | 27.985 | 27.985 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045333 | 0.045333 | 0.045333 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18104 | 0.18104 | 0.18104 | 0.0 | 0.64 Other | | 0.02029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549918 ave 549918 max 549918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549918 Ave neighs/atom = 137.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178037755052, Press = 1.53244598785737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 825000 -9087.9641 -9087.9641 -9260.6788 -9260.6788 334.12838 334.12838 95182.882 95182.882 4197.0206 4197.0206 826000 -9084.3532 -9084.3532 -9260.009 -9260.009 339.81794 339.81794 95292.291 95292.291 -1538.9652 -1538.9652 Loop time of 27.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.656 | 27.656 | 27.656 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04706 | 0.04706 | 0.04706 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24828 | 0.24828 | 0.24828 | 0.0 | 0.89 Other | | 0.04085 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550224 ave 550224 max 550224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550224 Ave neighs/atom = 137.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178117299336, Press = 1.53090327904278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 826000 -9084.3532 -9084.3532 -9260.009 -9260.009 339.81794 339.81794 95292.291 95292.291 -1538.9652 -1538.9652 827000 -9087.2252 -9087.2252 -9258.0361 -9258.0361 330.44528 330.44528 95219.733 95219.733 1756.8897 1756.8897 Loop time of 30.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.769 | 29.769 | 29.769 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065521 | 0.065521 | 0.065521 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2626 | 0.2626 | 0.2626 | 0.0 | 0.87 Other | | 0.05043 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549426 ave 549426 max 549426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549426 Ave neighs/atom = 137.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178284561436, Press = 1.58940931361262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 827000 -9087.2252 -9087.2252 -9258.0361 -9258.0361 330.44528 330.44528 95219.733 95219.733 1756.8897 1756.8897 828000 -9081.3478 -9081.3478 -9253.4182 -9253.4182 332.88194 332.88194 95284.425 95284.425 1079.8159 1079.8159 Loop time of 31.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.698 hours/ns, 31.935 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.984 | 30.984 | 30.984 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066248 | 0.066248 | 0.066248 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24316 | 0.24316 | 0.24316 | 0.0 | 0.78 Other | | 0.02039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549810 ave 549810 max 549810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549810 Ave neighs/atom = 137.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178811460193, Press = 1.56978563946184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 828000 -9081.3478 -9081.3478 -9253.4182 -9253.4182 332.88194 332.88194 95284.425 95284.425 1079.8159 1079.8159 829000 -9088.5179 -9088.5179 -9259.4419 -9259.4419 330.66399 330.66399 95249.574 95249.574 -734.46197 -734.46197 Loop time of 28.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.054 ns/day, 7.860 hours/ns, 35.342 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.9 | 27.9 | 27.9 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27017 | 0.27017 | 0.27017 | 0.0 | 0.95 Other | | 0.02026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549240 ave 549240 max 549240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549240 Ave neighs/atom = 137.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180967106993, Press = 1.52382421253085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 829000 -9088.5179 -9088.5179 -9259.4419 -9259.4419 330.66399 330.66399 95249.574 95249.574 -734.46197 -734.46197 830000 -9077.0867 -9077.0867 -9254.602 -9254.602 343.41543 343.41543 95309.298 95309.298 -2741.805 -2741.805 Loop time of 29.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 2.901 ns/day, 8.272 hours/ns, 33.582 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.507 | 29.507 | 29.507 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065816 | 0.065816 | 0.065816 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18509 | 0.18509 | 0.18509 | 0.0 | 0.62 Other | | 0.02044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549678 ave 549678 max 549678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549678 Ave neighs/atom = 137.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182652207884, Press = 1.54253151187496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 830000 -9077.0867 -9077.0867 -9254.602 -9254.602 343.41543 343.41543 95309.298 95309.298 -2741.805 -2741.805 831000 -9084.2426 -9084.2426 -9256.9234 -9256.9234 334.06259 334.06259 95324.587 95324.587 1154.8934 1154.8934 Loop time of 29.25 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.125 hours/ns, 34.188 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.975 | 28.975 | 28.975 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04636 | 0.04636 | 0.04636 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.58 Other | | 0.06056 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549234 ave 549234 max 549234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549234 Ave neighs/atom = 137.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183726654585, Press = 1.52866982818397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 831000 -9084.2426 -9084.2426 -9256.9234 -9256.9234 334.06259 334.06259 95324.587 95324.587 1154.8934 1154.8934 832000 -9080.623 -9080.623 -9253.97 -9253.97 335.35136 335.35136 95259.384 95259.384 -486.38897 -486.38897 Loop time of 27.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.165 ns/day, 7.582 hours/ns, 36.636 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.956 | 26.956 | 26.956 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065422 | 0.065422 | 0.065422 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21326 | 0.21326 | 0.21326 | 0.0 | 0.78 Other | | 0.06042 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549354 ave 549354 max 549354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549354 Ave neighs/atom = 137.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.185220326782, Press = 1.51486887750134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 832000 -9080.623 -9080.623 -9253.97 -9253.97 335.35136 335.35136 95259.384 95259.384 -486.38897 -486.38897 833000 -9086.5214 -9086.5214 -9258.543 -9258.543 332.78752 332.78752 95246.894 95246.894 1316.7669 1316.7669 Loop time of 27.7333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.115 ns/day, 7.704 hours/ns, 36.058 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066043 | 0.066043 | 0.066043 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24098 | 0.24098 | 0.24098 | 0.0 | 0.87 Other | | 0.04038 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549812 ave 549812 max 549812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549812 Ave neighs/atom = 137.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184077685439, Press = 1.53952091507012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 833000 -9086.5214 -9086.5214 -9258.543 -9258.543 332.78752 332.78752 95246.894 95246.894 1316.7669 1316.7669 834000 -9086.2726 -9086.2726 -9259.0488 -9259.0488 334.24723 334.24723 95165.25 95165.25 -335.53858 -335.53858 Loop time of 28.426 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.896 hours/ns, 35.179 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.155 | 28.155 | 28.155 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046793 | 0.046793 | 0.046793 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20358 | 0.20358 | 0.20358 | 0.0 | 0.72 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550048 ave 550048 max 550048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550048 Ave neighs/atom = 137.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.185434609608, Press = 1.53626151651517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 834000 -9086.2726 -9086.2726 -9259.0488 -9259.0488 334.24723 334.24723 95165.25 95165.25 -335.53858 -335.53858 835000 -9078.3918 -9078.3918 -9255.1949 -9255.1949 342.03763 342.03763 95263.233 95263.233 323.81578 323.81578 Loop time of 47.2214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.117 hours/ns, 21.177 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.644 | 46.644 | 46.644 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43386 | 0.43386 | 0.43386 | 0.0 | 0.92 Other | | 0.01961 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550438 ave 550438 max 550438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550438 Ave neighs/atom = 137.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187617830809, Press = 1.5622380834624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 835000 -9078.3918 -9078.3918 -9255.1949 -9255.1949 342.03763 342.03763 95263.233 95263.233 323.81578 323.81578 836000 -9085.6508 -9085.6508 -9255.9434 -9255.9434 329.44253 329.44253 95184.304 95184.304 1742.176 1742.176 Loop time of 48.1304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.370 hours/ns, 20.777 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.735 | 47.735 | 47.735 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058113 | 0.058113 | 0.058113 | 0.0 | 0.12 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31766 | 0.31766 | 0.31766 | 0.0 | 0.66 Other | | 0.01946 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549718 ave 549718 max 549718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549718 Ave neighs/atom = 137.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.187372443464, Press = 1.53824407886488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 836000 -9085.6508 -9085.6508 -9255.9434 -9255.9434 329.44253 329.44253 95184.304 95184.304 1742.176 1742.176 837000 -9091.4103 -9091.4103 -9257.9897 -9257.9897 322.25912 322.25912 95207.796 95207.796 588.04889 588.04889 Loop time of 46.408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.891 hours/ns, 21.548 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.79 | 45.79 | 45.79 | 0.0 | 98.67 Neigh | 0.037522 | 0.037522 | 0.037522 | 0.0 | 0.08 Comm | 0.063812 | 0.063812 | 0.063812 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40443 | 0.40443 | 0.40443 | 0.0 | 0.87 Other | | 0.1122 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549090 ave 549090 max 549090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549090 Ave neighs/atom = 137.273 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186680286563, Press = 1.56282879876221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 837000 -9091.4103 -9091.4103 -9257.9897 -9257.9897 322.25912 322.25912 95207.796 95207.796 588.04889 588.04889 838000 -9082.8023 -9082.8023 -9256.2764 -9256.2764 335.59729 335.59729 95266.68 95266.68 -1137.3384 -1137.3384 Loop time of 35.4421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.845 hours/ns, 28.215 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.097 | 35.097 | 35.097 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04543 | 0.04543 | 0.04543 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23143 | 0.23143 | 0.23143 | 0.0 | 0.65 Other | | 0.06857 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550176 ave 550176 max 550176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550176 Ave neighs/atom = 137.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18528156689, Press = 1.54385021686412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 838000 -9082.8023 -9082.8023 -9256.2764 -9256.2764 335.59729 335.59729 95266.68 95266.68 -1137.3384 -1137.3384 839000 -9088.132 -9088.132 -9261.4524 -9261.4524 335.30004 335.30004 95257.586 95257.586 -264.01893 -264.01893 Loop time of 44.4123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.337 hours/ns, 22.516 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.008 | 44.008 | 44.008 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053945 | 0.053945 | 0.053945 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29745 | 0.29745 | 0.29745 | 0.0 | 0.67 Other | | 0.0526 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549524 ave 549524 max 549524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549524 Ave neighs/atom = 137.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184694086614, Press = 1.50197212513748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 839000 -9088.132 -9088.132 -9261.4524 -9261.4524 335.30004 335.30004 95257.586 95257.586 -264.01893 -264.01893 840000 -9082.469 -9082.469 -9251.8929 -9251.8929 327.76212 327.76212 95298.702 95298.702 -1171.4459 -1171.4459 Loop time of 45.2086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.558 hours/ns, 22.120 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.645 | 44.645 | 44.645 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09435 | 0.09435 | 0.09435 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44971 | 0.44971 | 0.44971 | 0.0 | 0.99 Other | | 0.01942 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549754 ave 549754 max 549754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549754 Ave neighs/atom = 137.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183608146076, Press = 1.49824370005208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 840000 -9082.469 -9082.469 -9251.8929 -9251.8929 327.76212 327.76212 95298.702 95298.702 -1171.4459 -1171.4459 841000 -9084.8718 -9084.8718 -9255.7122 -9255.7122 330.50237 330.50237 95199.794 95199.794 -822.68083 -822.68083 Loop time of 33.8491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.403 hours/ns, 29.543 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.408 | 33.408 | 33.408 | 0.0 | 98.70 Neigh | 0.018493 | 0.018493 | 0.018493 | 0.0 | 0.05 Comm | 0.076161 | 0.076161 | 0.076161 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30653 | 0.30653 | 0.30653 | 0.0 | 0.91 Other | | 0.03986 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549840 ave 549840 max 549840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549840 Ave neighs/atom = 137.46 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18119880319, Press = 1.51178697382345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 841000 -9084.8718 -9084.8718 -9255.7122 -9255.7122 330.50237 330.50237 95199.794 95199.794 -822.68083 -822.68083 842000 -9087.9868 -9087.9868 -9256.3684 -9256.3684 325.74559 325.74559 95192.399 95192.399 3642.7165 3642.7165 Loop time of 46.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.401 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.015 | 46.015 | 46.015 | 0.0 | 98.47 Neigh | 0.056896 | 0.056896 | 0.056896 | 0.0 | 0.12 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48267 | 0.48267 | 0.48267 | 0.0 | 1.03 Other | | 0.0512 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549946 ave 549946 max 549946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549946 Ave neighs/atom = 137.487 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18172977312, Press = 1.51057386940876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 842000 -9087.9868 -9087.9868 -9256.3684 -9256.3684 325.74559 325.74559 95192.399 95192.399 3642.7165 3642.7165 843000 -9082.9057 -9082.9057 -9257.7544 -9257.7544 338.25667 338.25667 95308.193 95308.193 342.21493 342.21493 Loop time of 45.0414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.512 hours/ns, 22.202 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.563 | 44.563 | 44.563 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061004 | 0.061004 | 0.061004 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36842 | 0.36842 | 0.36842 | 0.0 | 0.82 Other | | 0.04944 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549926 ave 549926 max 549926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549926 Ave neighs/atom = 137.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181246850683, Press = 1.51952517348612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 843000 -9082.9057 -9082.9057 -9257.7544 -9257.7544 338.25667 338.25667 95308.193 95308.193 342.21493 342.21493 844000 -9086.6223 -9086.6223 -9257.2873 -9257.2873 330.16295 330.16295 95300.843 95300.843 160.74489 160.74489 Loop time of 45.5285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.647 hours/ns, 21.964 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.101 | 45.101 | 45.101 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056959 | 0.056959 | 0.056959 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32595 | 0.32595 | 0.32595 | 0.0 | 0.72 Other | | 0.04483 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549474 ave 549474 max 549474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549474 Ave neighs/atom = 137.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181490363094, Press = 1.55593376245653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 844000 -9086.6223 -9086.6223 -9257.2873 -9257.2873 330.16295 330.16295 95300.843 95300.843 160.74489 160.74489 845000 -9076.4373 -9076.4373 -9250.9951 -9250.9951 337.69388 337.69388 95246.554 95246.554 -1883.7097 -1883.7097 Loop time of 36.3865 on 1 procs for 1000 steps with 4000 atoms Performance: 2.375 ns/day, 10.107 hours/ns, 27.483 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.768 | 35.768 | 35.768 | 0.0 | 98.30 Neigh | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.05 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37223 | 0.37223 | 0.37223 | 0.0 | 1.02 Other | | 0.07478 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550150 ave 550150 max 550150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550150 Ave neighs/atom = 137.537 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182658693239, Press = 1.49317011953571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 845000 -9076.4373 -9076.4373 -9250.9951 -9250.9951 337.69388 337.69388 95246.554 95246.554 -1883.7097 -1883.7097 846000 -9088.8983 -9088.8983 -9262.4071 -9262.4071 335.66444 335.66444 95226.815 95226.815 -954.55792 -954.55792 Loop time of 48.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.371 hours/ns, 20.774 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.589 | 47.589 | 47.589 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38134 | 0.38134 | 0.38134 | 0.0 | 0.79 Other | | 0.05324 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549556 ave 549556 max 549556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549556 Ave neighs/atom = 137.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183958042956, Press = 1.47400711050863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 846000 -9088.8983 -9088.8983 -9262.4071 -9262.4071 335.66444 335.66444 95226.815 95226.815 -954.55792 -954.55792 847000 -9082.6058 -9082.6058 -9255.7908 -9255.7908 335.03815 335.03815 95268.967 95268.967 -1950.0931 -1950.0931 Loop time of 45.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.574 hours/ns, 22.091 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.734 | 44.734 | 44.734 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087832 | 0.087832 | 0.087832 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34611 | 0.34611 | 0.34611 | 0.0 | 0.76 Other | | 0.09899 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549726 ave 549726 max 549726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549726 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183544869633, Press = 1.49598973387987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 847000 -9082.6058 -9082.6058 -9255.7908 -9255.7908 335.03815 335.03815 95268.967 95268.967 -1950.0931 -1950.0931 848000 -9087.5871 -9087.5871 -9254.8411 -9254.8411 323.56425 323.56425 95292.676 95292.676 -2158.1999 -2158.1999 Loop time of 40.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.121 hours/ns, 24.978 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.453 | 39.453 | 39.453 | 0.0 | 98.55 Neigh | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.04 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36383 | 0.36383 | 0.36383 | 0.0 | 0.91 Other | | 0.08103 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549262 ave 549262 max 549262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549262 Ave neighs/atom = 137.315 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184532911422, Press = 1.46304953324811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 848000 -9087.5871 -9087.5871 -9254.8411 -9254.8411 323.56425 323.56425 95292.676 95292.676 -2158.1999 -2158.1999 849000 -9084.4409 -9084.4409 -9257.9352 -9257.9352 335.6366 335.6366 95202.189 95202.189 233.82872 233.82872 Loop time of 41.4121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.503 hours/ns, 24.148 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.914 | 40.914 | 40.914 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35726 | 0.35726 | 0.35726 | 0.0 | 0.86 Other | | 0.02966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549560 ave 549560 max 549560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549560 Ave neighs/atom = 137.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184214538841, Press = 1.48431933801924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 849000 -9084.4409 -9084.4409 -9257.9352 -9257.9352 335.6366 335.6366 95202.189 95202.189 233.82872 233.82872 850000 -9094.3365 -9094.3365 -9261.4278 -9261.4278 323.24962 323.24962 95220.442 95220.442 961.58432 961.58432 Loop time of 44.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.369 hours/ns, 22.458 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.954 | 43.954 | 43.954 | 0.0 | 98.71 Neigh | 0.048056 | 0.048056 | 0.048056 | 0.0 | 0.11 Comm | 0.091217 | 0.091217 | 0.091217 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37791 | 0.37791 | 0.37791 | 0.0 | 0.85 Other | | 0.05671 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550218 ave 550218 max 550218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550218 Ave neighs/atom = 137.554 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182486244472, Press = 1.52598260801917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 850000 -9094.3365 -9094.3365 -9261.4278 -9261.4278 323.24962 323.24962 95220.442 95220.442 961.58432 961.58432 851000 -9080.1932 -9080.1932 -9252.8645 -9252.8645 334.04435 334.04435 95270.907 95270.907 -710.85514 -710.85514 Loop time of 42.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.73 | 41.73 | 41.73 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29031 | 0.29031 | 0.29031 | 0.0 | 0.69 Other | | 0.05734 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550006 ave 550006 max 550006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550006 Ave neighs/atom = 137.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18113251465, Press = 1.45770436721323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 851000 -9080.1932 -9080.1932 -9252.8645 -9252.8645 334.04435 334.04435 95270.907 95270.907 -710.85514 -710.85514 852000 -9087.9319 -9087.9319 -9258.2068 -9258.2068 329.40832 329.40832 95320.841 95320.841 -283.28522 -283.28522 Loop time of 26.7173 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.429 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.427 | 26.427 | 26.427 | 0.0 | 98.91 Neigh | 0.018627 | 0.018627 | 0.018627 | 0.0 | 0.07 Comm | 0.046156 | 0.046156 | 0.046156 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20532 | 0.20532 | 0.20532 | 0.0 | 0.77 Other | | 0.02027 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549886 ave 549886 max 549886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549886 Ave neighs/atom = 137.471 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181977916069, Press = 1.4856959383114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 852000 -9087.9319 -9087.9319 -9258.2068 -9258.2068 329.40832 329.40832 95320.841 95320.841 -283.28522 -283.28522 853000 -9089.5585 -9089.5585 -9261.3552 -9261.3552 332.35236 332.35236 95218.457 95218.457 -825.61364 -825.61364 Loop time of 39.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.003 hours/ns, 25.245 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.203 | 39.203 | 39.203 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056284 | 0.056284 | 0.056284 | 0.0 | 0.14 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32162 | 0.32162 | 0.32162 | 0.0 | 0.81 Other | | 0.03084 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549152 ave 549152 max 549152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549152 Ave neighs/atom = 137.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182324868537, Press = 1.4631568475239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 853000 -9089.5585 -9089.5585 -9261.3552 -9261.3552 332.35236 332.35236 95218.457 95218.457 -825.61364 -825.61364 854000 -9084.3409 -9084.3409 -9258.1235 -9258.1235 336.19427 336.19427 95258.282 95258.282 -1307.8323 -1307.8323 Loop time of 46.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.826 hours/ns, 21.657 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.769 | 45.769 | 45.769 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098684 | 0.098684 | 0.098684 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27656 | 0.27656 | 0.27656 | 0.0 | 0.60 Other | | 0.03072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549952 ave 549952 max 549952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549952 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18108132918, Press = 1.51020111335262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 854000 -9084.3409 -9084.3409 -9258.1235 -9258.1235 336.19427 336.19427 95258.282 95258.282 -1307.8323 -1307.8323 855000 -9088.4217 -9088.4217 -9262.3645 -9262.3645 336.5043 336.5043 95216.043 95216.043 840.85558 840.85558 Loop time of 45.3624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.601 hours/ns, 22.045 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.78 | 44.78 | 44.78 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08762 | 0.08762 | 0.08762 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44315 | 0.44315 | 0.44315 | 0.0 | 0.98 Other | | 0.0516 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549518 ave 549518 max 549518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549518 Ave neighs/atom = 137.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179220888359, Press = 1.4796711826978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 855000 -9088.4217 -9088.4217 -9262.3645 -9262.3645 336.5043 336.5043 95216.043 95216.043 840.85558 840.85558 856000 -9082.7541 -9082.7541 -9258.3639 -9258.3639 339.72898 339.72898 95271.336 95271.336 -22.389188 -22.389188 Loop time of 36.3682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.102 hours/ns, 27.497 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.935 | 35.935 | 35.935 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044489 | 0.044489 | 0.044489 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30255 | 0.30255 | 0.30255 | 0.0 | 0.83 Other | | 0.08653 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550168 ave 550168 max 550168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550168 Ave neighs/atom = 137.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177540171485, Press = 1.49605017873826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 856000 -9082.7541 -9082.7541 -9258.3639 -9258.3639 339.72898 339.72898 95271.336 95271.336 -22.389188 -22.389188 857000 -9087.4943 -9087.4943 -9256.3483 -9256.3483 326.65948 326.65948 95219.251 95219.251 -800.51166 -800.51166 Loop time of 47.5579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.211 hours/ns, 21.027 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.926 | 46.926 | 46.926 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17564 | 0.17564 | 0.17564 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3971 | 0.3971 | 0.3971 | 0.0 | 0.83 Other | | 0.05948 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549352 ave 549352 max 549352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549352 Ave neighs/atom = 137.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177190718742, Press = 1.50464880540492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 857000 -9087.4943 -9087.4943 -9256.3483 -9256.3483 326.65948 326.65948 95219.251 95219.251 -800.51166 -800.51166 858000 -9087.8679 -9087.8679 -9258.1871 -9258.1871 329.49392 329.49392 95261.291 95261.291 31.173353 31.173353 Loop time of 49.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.818 hours/ns, 20.103 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.168 | 49.168 | 49.168 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074246 | 0.074246 | 0.074246 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.47043 | 0.47043 | 0.47043 | 0.0 | 0.95 Other | | 0.03217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550134 ave 550134 max 550134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550134 Ave neighs/atom = 137.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178465638863, Press = 1.46547252998889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 858000 -9087.8679 -9087.8679 -9258.1871 -9258.1871 329.49392 329.49392 95261.291 95261.291 31.173353 31.173353 859000 -9081.101 -9081.101 -9250.9703 -9250.9703 328.62356 328.62356 95226.136 95226.136 449.92899 449.92899 Loop time of 60.1705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.714 hours/ns, 16.619 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.585 | 59.585 | 59.585 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39482 | 0.39482 | 0.39482 | 0.0 | 0.66 Other | | 0.03494 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549684 ave 549684 max 549684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549684 Ave neighs/atom = 137.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178371322983, Press = 1.47042267342584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 859000 -9081.101 -9081.101 -9250.9703 -9250.9703 328.62356 328.62356 95226.136 95226.136 449.92899 449.92899 860000 -9088.0116 -9088.0116 -9256.405 -9256.405 325.76844 325.76844 95249.307 95249.307 -867.90513 -867.90513 Loop time of 60.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.772 hours/ns, 16.562 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.679 | 59.679 | 59.679 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051902 | 0.051902 | 0.051902 | 0.0 | 0.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.55208 | 0.55208 | 0.55208 | 0.0 | 0.91 Other | | 0.09709 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549812 ave 549812 max 549812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549812 Ave neighs/atom = 137.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18033244704, Press = 1.48739250308139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 860000 -9088.0116 -9088.0116 -9256.405 -9256.405 325.76844 325.76844 95249.307 95249.307 -867.90513 -867.90513 861000 -9082.8526 -9082.8526 -9257.8529 -9257.8529 338.55 338.55 95258.471 95258.471 -1370.2152 -1370.2152 Loop time of 44.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.304 hours/ns, 22.575 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.687 | 43.687 | 43.687 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.448 | 0.448 | 0.448 | 0.0 | 1.01 Other | | 0.04431 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549686 ave 549686 max 549686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549686 Ave neighs/atom = 137.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181685570012, Press = 1.4816469899715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 861000 -9082.8526 -9082.8526 -9257.8529 -9257.8529 338.55 338.55 95258.471 95258.471 -1370.2152 -1370.2152 862000 -9092.6214 -9092.6214 -9261.9192 -9261.9192 327.51817 327.51817 95264.026 95264.026 419.90397 419.90397 Loop time of 43.7686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.158 hours/ns, 22.847 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.281 | 43.281 | 43.281 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33922 | 0.33922 | 0.33922 | 0.0 | 0.78 Other | | 0.01978 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549484 ave 549484 max 549484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549484 Ave neighs/atom = 137.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180670805418, Press = 1.49210233615224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 862000 -9092.6214 -9092.6214 -9261.9192 -9261.9192 327.51817 327.51817 95264.026 95264.026 419.90397 419.90397 863000 -9084.4645 -9084.4645 -9257.1533 -9257.1533 334.0781 334.0781 95242.35 95242.35 2381.7316 2381.7316 Loop time of 44.1655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.642 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.733 | 43.733 | 43.733 | 0.0 | 99.02 Neigh | 0.04758 | 0.04758 | 0.04758 | 0.0 | 0.11 Comm | 0.044435 | 0.044435 | 0.044435 | 0.0 | 0.10 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30525 | 0.30525 | 0.30525 | 0.0 | 0.69 Other | | 0.03543 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549556 ave 549556 max 549556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549556 Ave neighs/atom = 137.389 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178528816245, Press = 1.53155475493562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 863000 -9084.4645 -9084.4645 -9257.1533 -9257.1533 334.0781 334.0781 95242.35 95242.35 2381.7316 2381.7316 864000 -9087.9866 -9087.9866 -9256.2622 -9256.2622 325.54057 325.54057 95230.648 95230.648 -211.72615 -211.72615 Loop time of 42.6415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.845 hours/ns, 23.451 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.17 | 42.17 | 42.17 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044105 | 0.044105 | 0.044105 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39441 | 0.39441 | 0.39441 | 0.0 | 0.92 Other | | 0.03288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549688 ave 549688 max 549688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549688 Ave neighs/atom = 137.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176527521656, Press = 1.49868343053581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 864000 -9087.9866 -9087.9866 -9256.2622 -9256.2622 325.54057 325.54057 95230.648 95230.648 -211.72615 -211.72615 865000 -9088.005 -9088.005 -9260.5584 -9260.5584 333.81627 333.81627 95356.715 95356.715 -1032.431 -1032.431 Loop time of 52.2427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.512 hours/ns, 19.141 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.732 | 51.732 | 51.732 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34314 | 0.34314 | 0.34314 | 0.0 | 0.66 Other | | 0.05701 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549734 ave 549734 max 549734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549734 Ave neighs/atom = 137.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177603816326, Press = 1.46897731148142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 865000 -9088.005 -9088.005 -9260.5584 -9260.5584 333.81627 333.81627 95356.715 95356.715 -1032.431 -1032.431 866000 -9082.1363 -9082.1363 -9257.7694 -9257.7694 339.77412 339.77412 95242.97 95242.97 4156.4549 4156.4549 Loop time of 50.985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.162 hours/ns, 19.614 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.531 | 50.531 | 50.531 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080769 | 0.080769 | 0.080769 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35397 | 0.35397 | 0.35397 | 0.0 | 0.69 Other | | 0.01936 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548780 ave 548780 max 548780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548780 Ave neighs/atom = 137.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179837841132, Press = 1.5085523951001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 866000 -9082.1363 -9082.1363 -9257.7694 -9257.7694 339.77412 339.77412 95242.97 95242.97 4156.4549 4156.4549 867000 -9087.246 -9087.246 -9258.7304 -9258.7304 331.74829 331.74829 95328.907 95328.907 429.84989 429.84989 Loop time of 42.089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.691 hours/ns, 23.759 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.634 | 41.634 | 41.634 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054308 | 0.054308 | 0.054308 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33263 | 0.33263 | 0.33263 | 0.0 | 0.79 Other | | 0.06832 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549660 ave 549660 max 549660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549660 Ave neighs/atom = 137.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181947696063, Press = 1.48515477918278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 867000 -9087.246 -9087.246 -9258.7304 -9258.7304 331.74829 331.74829 95328.907 95328.907 429.84989 429.84989 868000 -9090.9733 -9090.9733 -9262.8906 -9262.8906 332.58563 332.58563 95222.524 95222.524 2026.4698 2026.4698 Loop time of 26.4241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.844 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.142 | 26.142 | 26.142 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046479 | 0.046479 | 0.046479 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20381 | 0.20381 | 0.20381 | 0.0 | 0.77 Other | | 0.03137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549520 ave 549520 max 549520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549520 Ave neighs/atom = 137.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182447135193, Press = 1.48193005642698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 868000 -9090.9733 -9090.9733 -9262.8906 -9262.8906 332.58563 332.58563 95222.524 95222.524 2026.4698 2026.4698 869000 -9085.2731 -9085.2731 -9262.6111 -9262.6111 343.07239 343.07239 95337.149 95337.149 -1612.2977 -1612.2977 Loop time of 25.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.000 hours/ns, 39.680 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.965 | 24.965 | 24.965 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046264 | 0.046264 | 0.046264 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.67 Other | | 0.02052 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549814 ave 549814 max 549814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549814 Ave neighs/atom = 137.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181032651373, Press = 1.45974581879367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 869000 -9085.2731 -9085.2731 -9262.6111 -9262.6111 343.07239 343.07239 95337.149 95337.149 -1612.2977 -1612.2977 870000 -9087.7403 -9087.7403 -9261.5927 -9261.5927 336.32931 336.32931 95335.978 95335.978 -2572.2688 -2572.2688 Loop time of 26.74 on 1 procs for 1000 steps with 4000 atoms Performance: 3.231 ns/day, 7.428 hours/ns, 37.397 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.437 | 26.437 | 26.437 | 0.0 | 98.87 Neigh | 0.016805 | 0.016805 | 0.016805 | 0.0 | 0.06 Comm | 0.049333 | 0.049333 | 0.049333 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21626 | 0.21626 | 0.21626 | 0.0 | 0.81 Other | | 0.02042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549294 ave 549294 max 549294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549294 Ave neighs/atom = 137.323 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183851111989, Press = 1.46967946763824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 870000 -9087.7403 -9087.7403 -9261.5927 -9261.5927 336.32931 336.32931 95335.978 95335.978 -2572.2688 -2572.2688 871000 -9093.3274 -9093.3274 -9261.7863 -9261.7863 325.8953 325.8953 95168.58 95168.58 2024.2272 2024.2272 Loop time of 26.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 3.321 ns/day, 7.228 hours/ns, 38.432 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.758 | 25.758 | 25.758 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076157 | 0.076157 | 0.076157 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.63 Other | | 0.02026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548964 ave 548964 max 548964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548964 Ave neighs/atom = 137.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182068010513, Press = 1.51242879345786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 871000 -9093.3274 -9093.3274 -9261.7863 -9261.7863 325.8953 325.8953 95168.58 95168.58 2024.2272 2024.2272 872000 -9085.4618 -9085.4618 -9259.6975 -9259.6975 337.07088 337.07088 95306.917 95306.917 -4345.377 -4345.377 Loop time of 29.8231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.284 hours/ns, 33.531 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.553 | 29.553 | 29.553 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06587 | 0.06587 | 0.06587 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16961 | 0.16961 | 0.16961 | 0.0 | 0.57 Other | | 0.03449 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550350 ave 550350 max 550350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550350 Ave neighs/atom = 137.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180682833647, Press = 1.4539141726619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 872000 -9085.4618 -9085.4618 -9259.6975 -9259.6975 337.07088 337.07088 95306.917 95306.917 -4345.377 -4345.377 873000 -9087.2647 -9087.2647 -9258.8801 -9258.8801 332.00157 332.00157 95293.019 95293.019 -423.64192 -423.64192 Loop time of 28.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.069 ns/day, 7.820 hours/ns, 35.521 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.87 | 27.87 | 27.87 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045927 | 0.045927 | 0.045927 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21581 | 0.21581 | 0.21581 | 0.0 | 0.77 Other | | 0.02054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549238 ave 549238 max 549238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549238 Ave neighs/atom = 137.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181699323288, Press = 1.4676602062251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 873000 -9087.2647 -9087.2647 -9258.8801 -9258.8801 332.00157 332.00157 95293.019 95293.019 -423.64192 -423.64192 874000 -9085.9467 -9085.9467 -9260.0417 -9260.0417 336.79872 336.79872 95189.856 95189.856 1546.851 1546.851 Loop time of 26.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.861 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.16 | 26.16 | 26.16 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046185 | 0.046185 | 0.046185 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.70 Other | | 0.02213 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549298 ave 549298 max 549298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549298 Ave neighs/atom = 137.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183200974185, Press = 1.47025308534797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 874000 -9085.9467 -9085.9467 -9260.0417 -9260.0417 336.79872 336.79872 95189.856 95189.856 1546.851 1546.851 875000 -9090.0206 -9090.0206 -9261.1906 -9261.1906 331.14003 331.14003 95357.634 95357.634 -265.48958 -265.48958 Loop time of 30.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.502 hours/ns, 32.674 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.242 | 30.242 | 30.242 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086057 | 0.086057 | 0.086057 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24934 | 0.24934 | 0.24934 | 0.0 | 0.81 Other | | 0.02828 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549936 ave 549936 max 549936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549936 Ave neighs/atom = 137.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.183813066449, Press = 1.46632237445554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 875000 -9090.0206 -9090.0206 -9261.1906 -9261.1906 331.14003 331.14003 95357.634 95357.634 -265.48958 -265.48958 876000 -9085.5504 -9085.5504 -9258.9707 -9258.9707 335.49331 335.49331 95214.267 95214.267 1015.8866 1015.8866 Loop time of 48.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.575 hours/ns, 20.463 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.313 | 48.313 | 48.313 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 0.72 Other | | 0.04698 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549066 ave 549066 max 549066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549066 Ave neighs/atom = 137.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182188483656, Press = 1.42712592730281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 876000 -9085.5504 -9085.5504 -9258.9707 -9258.9707 335.49331 335.49331 95214.267 95214.267 1015.8866 1015.8866 877000 -9086.2847 -9086.2847 -9258.9923 -9258.9923 334.11452 334.11452 95345.506 95345.506 -3960.5761 -3960.5761 Loop time of 46.8814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.023 hours/ns, 21.330 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.48 | 46.48 | 46.48 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092744 | 0.092744 | 0.092744 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25631 | 0.25631 | 0.25631 | 0.0 | 0.55 Other | | 0.05202 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550142 ave 550142 max 550142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550142 Ave neighs/atom = 137.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181950648679, Press = 1.46822824139439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 877000 -9086.2847 -9086.2847 -9258.9923 -9258.9923 334.11452 334.11452 95345.506 95345.506 -3960.5761 -3960.5761 878000 -9082.9556 -9082.9556 -9262.3885 -9262.3885 347.12522 347.12522 95275.979 95275.979 949.88252 949.88252 Loop time of 33.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.401 hours/ns, 29.549 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.521 | 33.521 | 33.521 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083521 | 0.083521 | 0.083521 | 0.0 | 0.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18776 | 0.18776 | 0.18776 | 0.0 | 0.55 Other | | 0.05018 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549278 ave 549278 max 549278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549278 Ave neighs/atom = 137.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181751744816, Press = 1.4297439621769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 878000 -9082.9556 -9082.9556 -9262.3885 -9262.3885 347.12522 347.12522 95275.979 95275.979 949.88252 949.88252 879000 -9087.6444 -9087.6444 -9261.6352 -9261.6352 336.59685 336.59685 95294.395 95294.395 741.18464 741.18464 Loop time of 43.4164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.990 ns/day, 12.060 hours/ns, 23.033 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.009 | 43.009 | 43.009 | 0.0 | 99.06 Neigh | 0.049283 | 0.049283 | 0.049283 | 0.0 | 0.11 Comm | 0.095064 | 0.095064 | 0.095064 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 0.50 Other | | 0.04419 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549344 ave 549344 max 549344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549344 Ave neighs/atom = 137.336 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182065673644, Press = 1.46332063594272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 879000 -9087.6444 -9087.6444 -9261.6352 -9261.6352 336.59685 336.59685 95294.395 95294.395 741.18464 741.18464 880000 -9082.9446 -9082.9446 -9256.9582 -9256.9582 336.64107 336.64107 95310.35 95310.35 -1761.4001 -1761.4001 Loop time of 46.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.881 hours/ns, 21.565 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.795 | 45.795 | 45.795 | 0.0 | 98.76 Neigh | 0.037853 | 0.037853 | 0.037853 | 0.0 | 0.08 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38656 | 0.38656 | 0.38656 | 0.0 | 0.83 Other | | 0.03386 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549458 ave 549458 max 549458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549458 Ave neighs/atom = 137.364 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182028059239, Press = 1.44917989887013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 880000 -9082.9446 -9082.9446 -9256.9582 -9256.9582 336.64107 336.64107 95310.35 95310.35 -1761.4001 -1761.4001 881000 -9090.5593 -9090.5593 -9261.3323 -9261.3323 330.37192 330.37192 95227.717 95227.717 1855.549 1855.549 Loop time of 38.4575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.683 hours/ns, 26.003 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.937 | 37.937 | 37.937 | 0.0 | 98.65 Neigh | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.05 Comm | 0.061371 | 0.061371 | 0.061371 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32446 | 0.32446 | 0.32446 | 0.0 | 0.84 Other | | 0.1166 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549568 ave 549568 max 549568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549568 Ave neighs/atom = 137.392 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18077059222, Press = 1.45661369423155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 881000 -9090.5593 -9090.5593 -9261.3323 -9261.3323 330.37192 330.37192 95227.717 95227.717 1855.549 1855.549 882000 -9084.3851 -9084.3851 -9258.1776 -9258.1776 336.21335 336.21335 95316.512 95316.512 425.16137 425.16137 Loop time of 44.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.356 hours/ns, 22.481 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.035 | 44.035 | 44.035 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28065 | 0.28065 | 0.28065 | 0.0 | 0.63 Other | | 0.03978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549970 ave 549970 max 549970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549970 Ave neighs/atom = 137.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179564165047, Press = 1.43602561520998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 882000 -9084.3851 -9084.3851 -9258.1776 -9258.1776 336.21335 336.21335 95316.512 95316.512 425.16137 425.16137 883000 -9091.6918 -9091.6918 -9263.3796 -9263.3796 332.14165 332.14165 95314.71 95314.71 -983.5794 -983.5794 Loop time of 45.6719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.21 | 45.21 | 45.21 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28488 | 0.28488 | 0.28488 | 0.0 | 0.62 Other | | 0.06931 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549306 ave 549306 max 549306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549306 Ave neighs/atom = 137.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17863176549, Press = 1.4508613738331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 883000 -9091.6918 -9091.6918 -9263.3796 -9263.3796 332.14165 332.14165 95314.71 95314.71 -983.5794 -983.5794 884000 -9086.3412 -9086.3412 -9259.4183 -9259.4183 334.82945 334.82945 95348.824 95348.824 -16.771292 -16.771292 Loop time of 63.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.775 hours/ns, 15.627 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.426 | 63.426 | 63.426 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098131 | 0.098131 | 0.098131 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42013 | 0.42013 | 0.42013 | 0.0 | 0.66 Other | | 0.04518 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549224 ave 549224 max 549224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549224 Ave neighs/atom = 137.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177251556371, Press = 1.44888266020351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 884000 -9086.3412 -9086.3412 -9259.4183 -9259.4183 334.82945 334.82945 95348.824 95348.824 -16.771292 -16.771292 885000 -9089.3007 -9089.3007 -9262.2358 -9262.2358 334.55475 334.55475 95386.975 95386.975 3364.2226 3364.2226 Loop time of 59.928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.647 hours/ns, 16.687 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.235 | 59.235 | 59.235 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.52196 | 0.52196 | 0.52196 | 0.0 | 0.87 Other | | 0.03792 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549110 ave 549110 max 549110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549110 Ave neighs/atom = 137.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177430382682, Press = 1.46564218119151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 885000 -9089.3007 -9089.3007 -9262.2358 -9262.2358 334.55475 334.55475 95386.975 95386.975 3364.2226 3364.2226 886000 -9096.15 -9096.15 -9265.941 -9265.941 328.47224 328.47224 95372.017 95372.017 1649.3528 1649.3528 Loop time of 46.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.780 hours/ns, 21.735 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.52 | 45.52 | 45.52 | 0.0 | 98.94 Neigh | 0.049311 | 0.049311 | 0.049311 | 0.0 | 0.11 Comm | 0.085545 | 0.085545 | 0.085545 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30547 | 0.30547 | 0.30547 | 0.0 | 0.66 Other | | 0.04798 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549030 ave 549030 max 549030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549030 Ave neighs/atom = 137.257 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175981493268, Press = 1.4481096759267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 886000 -9096.15 -9096.15 -9265.941 -9265.941 328.47224 328.47224 95372.017 95372.017 1649.3528 1649.3528 887000 -9090.672 -9090.672 -9265.9473 -9265.9473 339.08187 339.08187 95452.239 95452.239 -1640.1622 -1640.1622 Loop time of 44.6771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.410 hours/ns, 22.383 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.248 | 44.248 | 44.248 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27426 | 0.27426 | 0.27426 | 0.0 | 0.61 Other | | 0.0309 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548886 ave 548886 max 548886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548886 Ave neighs/atom = 137.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175886531109, Press = 1.45083980954991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 887000 -9090.672 -9090.672 -9265.9473 -9265.9473 339.08187 339.08187 95452.239 95452.239 -1640.1622 -1640.1622 888000 -9089.2195 -9089.2195 -9262.6614 -9262.6614 335.53511 335.53511 95391.057 95391.057 1100.03 1100.03 Loop time of 35.0407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.466 ns/day, 9.734 hours/ns, 28.538 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.654 | 34.654 | 34.654 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25376 | 0.25376 | 0.25376 | 0.0 | 0.72 Other | | 0.02116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548706 ave 548706 max 548706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548706 Ave neighs/atom = 137.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174306422313, Press = 1.44773303757419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 888000 -9089.2195 -9089.2195 -9262.6614 -9262.6614 335.53511 335.53511 95391.057 95391.057 1100.03 1100.03 889000 -9094.2589 -9094.2589 -9263.2701 -9263.2701 326.96362 326.96362 95390.631 95390.631 1661.7027 1661.7027 Loop time of 43.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.111 hours/ns, 22.936 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.149 | 43.149 | 43.149 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088651 | 0.088651 | 0.088651 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30505 | 0.30505 | 0.30505 | 0.0 | 0.70 Other | | 0.05663 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548772 ave 548772 max 548772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548772 Ave neighs/atom = 137.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172805510737, Press = 1.44043827260035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 889000 -9094.2589 -9094.2589 -9263.2701 -9263.2701 326.96362 326.96362 95390.631 95390.631 1661.7027 1661.7027 890000 -9086.8691 -9086.8691 -9263.4727 -9263.4727 341.6516 341.6516 95374.639 95374.639 -134.50286 -134.50286 Loop time of 46.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.805 hours/ns, 21.693 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.584 | 45.584 | 45.584 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096849 | 0.096849 | 0.096849 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33673 | 0.33673 | 0.33673 | 0.0 | 0.73 Other | | 0.08034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548852 ave 548852 max 548852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548852 Ave neighs/atom = 137.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172045583619, Press = 1.47897034037851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 890000 -9086.8691 -9086.8691 -9263.4727 -9263.4727 341.6516 341.6516 95374.639 95374.639 -134.50286 -134.50286 891000 -9091.1458 -9091.1458 -9264.3231 -9264.3231 335.02319 335.02319 95351.178 95351.178 446.27633 446.27633 Loop time of 46.0273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.785 hours/ns, 21.726 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.461 | 45.461 | 45.461 | 0.0 | 98.77 Neigh | 0.037753 | 0.037753 | 0.037753 | 0.0 | 0.08 Comm | 0.13814 | 0.13814 | 0.13814 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32899 | 0.32899 | 0.32899 | 0.0 | 0.71 Other | | 0.06134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549402 ave 549402 max 549402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549402 Ave neighs/atom = 137.351 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172203282017, Press = 1.41722640197193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 891000 -9091.1458 -9091.1458 -9264.3231 -9264.3231 335.02319 335.02319 95351.178 95351.178 446.27633 446.27633 892000 -9090.6242 -9090.6242 -9262.1146 -9262.1146 331.7598 331.7598 95348.252 95348.252 5122.8301 5122.8301 Loop time of 44.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.484 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.085 | 44.085 | 44.085 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070703 | 0.070703 | 0.070703 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23469 | 0.23469 | 0.23469 | 0.0 | 0.53 Other | | 0.08573 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549074 ave 549074 max 549074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549074 Ave neighs/atom = 137.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17467787507, Press = 1.44212656118493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 892000 -9090.6242 -9090.6242 -9262.1146 -9262.1146 331.7598 331.7598 95348.252 95348.252 5122.8301 5122.8301 893000 -9086.3417 -9086.3417 -9260.6373 -9260.6373 337.18677 337.18677 95386.678 95386.678 1188.4037 1188.4037 Loop time of 46.1486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.819 hours/ns, 21.669 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.609 | 45.609 | 45.609 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063705 | 0.063705 | 0.063705 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43426 | 0.43426 | 0.43426 | 0.0 | 0.94 Other | | 0.04124 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548986 ave 548986 max 548986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548986 Ave neighs/atom = 137.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175423874719, Press = 1.43189318192523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 893000 -9086.3417 -9086.3417 -9260.6373 -9260.6373 337.18677 337.18677 95386.678 95386.678 1188.4037 1188.4037 894000 -9093.5985 -9093.5985 -9262.8099 -9262.8099 327.35089 327.35089 95323.267 95323.267 2435.9995 2435.9995 Loop time of 45.6196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.672 hours/ns, 21.920 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.066 | 45.066 | 45.066 | 0.0 | 98.79 Neigh | 0.069518 | 0.069518 | 0.069518 | 0.0 | 0.15 Comm | 0.089335 | 0.089335 | 0.089335 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34413 | 0.34413 | 0.34413 | 0.0 | 0.75 Other | | 0.05073 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548564 ave 548564 max 548564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548564 Ave neighs/atom = 137.141 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177176994843, Press = 1.4621851992138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 894000 -9093.5985 -9093.5985 -9262.8099 -9262.8099 327.35089 327.35089 95323.267 95323.267 2435.9995 2435.9995 895000 -9094.7379 -9094.7379 -9264.1014 -9264.1014 327.64514 327.64514 95461.287 95461.287 -650.59117 -650.59117 Loop time of 50.5582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.044 hours/ns, 19.779 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.901 | 49.901 | 49.901 | 0.0 | 98.70 Neigh | 0.057506 | 0.057506 | 0.057506 | 0.0 | 0.11 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.44863 | 0.44863 | 0.44863 | 0.0 | 0.89 Other | | 0.04641 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548770 ave 548770 max 548770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548770 Ave neighs/atom = 137.192 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177196824163, Press = 1.41592872289511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 895000 -9094.7379 -9094.7379 -9264.1014 -9264.1014 327.64514 327.64514 95461.287 95461.287 -650.59117 -650.59117 896000 -9087.9319 -9087.9319 -9261.8882 -9261.8882 336.53027 336.53027 95415.729 95415.729 -908.24669 -908.24669 Loop time of 48.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.357 hours/ns, 20.797 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.598 | 47.598 | 47.598 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077007 | 0.077007 | 0.077007 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34688 | 0.34688 | 0.34688 | 0.0 | 0.72 Other | | 0.06188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548588 ave 548588 max 548588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548588 Ave neighs/atom = 137.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175502721065, Press = 1.42426142569602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 896000 -9087.9319 -9087.9319 -9261.8882 -9261.8882 336.53027 336.53027 95415.729 95415.729 -908.24669 -908.24669 897000 -9090.8827 -9090.8827 -9262.1459 -9262.1459 331.32031 331.32031 95448.242 95448.242 1351.3591 1351.3591 Loop time of 44.3882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.330 hours/ns, 22.529 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.009 | 44.009 | 44.009 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043746 | 0.043746 | 0.043746 | 0.0 | 0.10 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.28554 | 0.28554 | 0.28554 | 0.0 | 0.64 Other | | 0.04984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548836 ave 548836 max 548836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548836 Ave neighs/atom = 137.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175692529582, Press = 1.43820656616303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 897000 -9090.8827 -9090.8827 -9262.1459 -9262.1459 331.32031 331.32031 95448.242 95448.242 1351.3591 1351.3591 898000 -9095.7972 -9095.7972 -9264.3915 -9264.3915 326.15709 326.15709 95360.688 95360.688 719.58272 719.58272 Loop time of 36.2794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.382 ns/day, 10.078 hours/ns, 27.564 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.832 | 35.832 | 35.832 | 0.0 | 98.77 Neigh | 0.05723 | 0.05723 | 0.05723 | 0.0 | 0.16 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25514 | 0.25514 | 0.25514 | 0.0 | 0.70 Other | | 0.02042 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549132 ave 549132 max 549132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549132 Ave neighs/atom = 137.283 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1765891559, Press = 1.42589713675742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 898000 -9095.7972 -9095.7972 -9264.3915 -9264.3915 326.15709 326.15709 95360.688 95360.688 719.58272 719.58272 899000 -9089.4531 -9089.4531 -9259.0602 -9259.0602 328.11651 328.11651 95396.467 95396.467 -802.99814 -802.99814 Loop time of 44.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.271 hours/ns, 22.637 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.661 | 43.661 | 43.661 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38402 | 0.38402 | 0.38402 | 0.0 | 0.87 Other | | 0.0196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549260 ave 549260 max 549260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549260 Ave neighs/atom = 137.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175710145984, Press = 1.45973039218358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 899000 -9089.4531 -9089.4531 -9259.0602 -9259.0602 328.11651 328.11651 95396.467 95396.467 -802.99814 -802.99814 900000 -9094.0438 -9094.0438 -9264.9843 -9264.9843 330.6959 330.6959 95409.648 95409.648 -373.84879 -373.84879 Loop time of 42.0964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.693 hours/ns, 23.755 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.59 | 41.59 | 41.59 | 0.0 | 98.80 Neigh | 0.036835 | 0.036835 | 0.036835 | 0.0 | 0.09 Comm | 0.074823 | 0.074823 | 0.074823 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37495 | 0.37495 | 0.37495 | 0.0 | 0.89 Other | | 0.02027 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548134 ave 548134 max 548134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548134 Ave neighs/atom = 137.034 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173529407746, Press = 1.42618628070966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 900000 -9094.0438 -9094.0438 -9264.9843 -9264.9843 330.6959 330.6959 95409.648 95409.648 -373.84879 -373.84879 901000 -9091.2009 -9091.2009 -9263.3892 -9263.3892 333.10989 333.10989 95395.803 95395.803 380.57678 380.57678 Loop time of 33.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.590 ns/day, 9.265 hours/ns, 29.980 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.931 | 32.931 | 32.931 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32913 | 0.32913 | 0.32913 | 0.0 | 0.99 Other | | 0.01983 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548676 ave 548676 max 548676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548676 Ave neighs/atom = 137.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172169923507, Press = 1.44865695541748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 901000 -9091.2009 -9091.2009 -9263.3892 -9263.3892 333.10989 333.10989 95395.803 95395.803 380.57678 380.57678 902000 -9098.0849 -9098.0849 -9265.8069 -9265.8069 324.46958 324.46958 95496.255 95496.255 1127.8941 1127.8941 Loop time of 45.0519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.514 hours/ns, 22.197 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.454 | 44.454 | 44.454 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13537 | 0.13537 | 0.13537 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40551 | 0.40551 | 0.40551 | 0.0 | 0.90 Other | | 0.05655 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548754 ave 548754 max 548754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548754 Ave neighs/atom = 137.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.169869262151, Press = 1.4596406563729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 902000 -9098.0849 -9098.0849 -9265.8069 -9265.8069 324.46958 324.46958 95496.255 95496.255 1127.8941 1127.8941 903000 -9090.3245 -9090.3245 -9262.3104 -9262.3104 332.71839 332.71839 95569.61 95569.61 -4740.6572 -4740.6572 Loop time of 48.3905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.442 hours/ns, 20.665 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.985 | 47.985 | 47.985 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060499 | 0.060499 | 0.060499 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32542 | 0.32542 | 0.32542 | 0.0 | 0.67 Other | | 0.01949 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548106 ave 548106 max 548106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548106 Ave neighs/atom = 137.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.169206172697, Press = 1.45062976369291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 903000 -9090.3245 -9090.3245 -9262.3104 -9262.3104 332.71839 332.71839 95569.61 95569.61 -4740.6572 -4740.6572 904000 -9085.8361 -9085.8361 -9260.3913 -9260.3913 337.68884 337.68884 95466.699 95466.699 514.79691 514.79691 Loop time of 37.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.805 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.917 | 36.917 | 36.917 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06732 | 0.06732 | 0.06732 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30279 | 0.30279 | 0.30279 | 0.0 | 0.81 Other | | 0.01993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547740 ave 547740 max 547740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547740 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168815468097, Press = 1.44611536042113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 904000 -9085.8361 -9085.8361 -9260.3913 -9260.3913 337.68884 337.68884 95466.699 95466.699 514.79691 514.79691 905000 -9093.0675 -9093.0675 -9264.2116 -9264.2116 331.08993 331.08993 95445.352 95445.352 1625.2364 1625.2364 Loop time of 29.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.303 hours/ns, 33.453 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.615 | 29.615 | 29.615 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056036 | 0.056036 | 0.056036 | 0.0 | 0.19 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.67 Other | | 0.02046 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548578 ave 548578 max 548578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548578 Ave neighs/atom = 137.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170115005514, Press = 1.48341611953104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 905000 -9093.0675 -9093.0675 -9264.2116 -9264.2116 331.08993 331.08993 95445.352 95445.352 1625.2364 1625.2364 906000 -9096.4748 -9096.4748 -9265.6768 -9265.6768 327.33282 327.33282 95515.708 95515.708 -247.3437 -247.3437 Loop time of 47.1371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.094 hours/ns, 21.215 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.593 | 46.593 | 46.593 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36633 | 0.36633 | 0.36633 | 0.0 | 0.78 Other | | 0.07327 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548626 ave 548626 max 548626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548626 Ave neighs/atom = 137.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167479397726, Press = 1.42536527801054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 906000 -9096.4748 -9096.4748 -9265.6768 -9265.6768 327.33282 327.33282 95515.708 95515.708 -247.3437 -247.3437 907000 -9090.545 -9090.545 -9261.8463 -9261.8463 331.39386 331.39386 95527.133 95527.133 -2978.7176 -2978.7176 Loop time of 46.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.037 hours/ns, 21.308 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.441 | 46.441 | 46.441 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16415 | 0.16415 | 0.16415 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 0.65 Other | | 0.01968 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548190 ave 548190 max 548190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548190 Ave neighs/atom = 137.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167029783796, Press = 1.40454377339507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 907000 -9090.545 -9090.545 -9261.8463 -9261.8463 331.39386 331.39386 95527.133 95527.133 -2978.7176 -2978.7176 908000 -9095.7802 -9095.7802 -9265.0114 -9265.0114 327.38922 327.38922 95547.806 95547.806 -3856.7669 -3856.7669 Loop time of 43.6923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.137 hours/ns, 22.887 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.215 | 43.215 | 43.215 | 0.0 | 98.91 Neigh | 0.0143 | 0.0143 | 0.0143 | 0.0 | 0.03 Comm | 0.090377 | 0.090377 | 0.090377 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32332 | 0.32332 | 0.32332 | 0.0 | 0.74 Other | | 0.0497 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548148 ave 548148 max 548148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548148 Ave neighs/atom = 137.037 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164511426533, Press = 1.44786695330829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 908000 -9095.7802 -9095.7802 -9265.0114 -9265.0114 327.38922 327.38922 95547.806 95547.806 -3856.7669 -3856.7669 909000 -9091.7172 -9091.7172 -9263.8455 -9263.8455 332.99381 332.99381 95521.127 95521.127 -1070.4596 -1070.4596 Loop time of 31.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.798 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.039 | 31.039 | 31.039 | 0.0 | 98.70 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 0.06 Comm | 0.086054 | 0.086054 | 0.086054 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27178 | 0.27178 | 0.27178 | 0.0 | 0.86 Other | | 0.033 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548260 ave 548260 max 548260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548260 Ave neighs/atom = 137.065 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163365188429, Press = 1.42078410845565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 909000 -9091.7172 -9091.7172 -9263.8455 -9263.8455 332.99381 332.99381 95521.127 95521.127 -1070.4596 -1070.4596 910000 -9094.6109 -9094.6109 -9264.4558 -9264.4558 328.57642 328.57642 95525.214 95525.214 -2378.1964 -2378.1964 Loop time of 42.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.698 hours/ns, 23.747 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.687 | 41.687 | 41.687 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071792 | 0.071792 | 0.071792 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29206 | 0.29206 | 0.29206 | 0.0 | 0.69 Other | | 0.05998 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548172 ave 548172 max 548172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548172 Ave neighs/atom = 137.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160823782054, Press = 1.41287779659965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 910000 -9094.6109 -9094.6109 -9264.4558 -9264.4558 328.57642 328.57642 95525.214 95525.214 -2378.1964 -2378.1964 911000 -9093.7947 -9093.7947 -9266.2656 -9266.2656 333.65662 333.65662 95441.051 95441.051 -520.20605 -520.20605 Loop time of 45.0012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.385 | 44.385 | 44.385 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.36 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.40858 | 0.40858 | 0.40858 | 0.0 | 0.91 Other | | 0.044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548046 ave 548046 max 548046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548046 Ave neighs/atom = 137.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1606747025, Press = 1.45824285430103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 911000 -9093.7947 -9093.7947 -9266.2656 -9266.2656 333.65662 333.65662 95441.051 95441.051 -520.20605 -520.20605 912000 -9095.2403 -9095.2403 -9264.8745 -9264.8745 328.16893 328.16893 95447.391 95447.391 1823.5501 1823.5501 Loop time of 32.937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.361 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.536 | 32.536 | 32.536 | 0.0 | 98.78 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.06 Comm | 0.080158 | 0.080158 | 0.080158 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27249 | 0.27249 | 0.27249 | 0.0 | 0.83 Other | | 0.02955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548132 ave 548132 max 548132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548132 Ave neighs/atom = 137.033 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158037853139, Press = 1.46747189188999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 912000 -9095.2403 -9095.2403 -9264.8745 -9264.8745 328.16893 328.16893 95447.391 95447.391 1823.5501 1823.5501 913000 -9092.9879 -9092.9879 -9264.1524 -9264.1524 331.12938 331.12938 95398.038 95398.038 1164.5776 1164.5776 Loop time of 43.204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 12.001 hours/ns, 23.146 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.61 | 42.61 | 42.61 | 0.0 | 98.63 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.06 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.36737 | 0.36737 | 0.36737 | 0.0 | 0.85 Other | | 0.07596 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548710 ave 548710 max 548710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548710 Ave neighs/atom = 137.178 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157230255029, Press = 1.42532117992751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 913000 -9092.9879 -9092.9879 -9264.1524 -9264.1524 331.12938 331.12938 95398.038 95398.038 1164.5776 1164.5776 914000 -9102.8816 -9102.8816 -9271.1316 -9271.1316 325.49097 325.49097 95571.232 95571.232 1317.3475 1317.3475 Loop time of 46.1252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.813 hours/ns, 21.680 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.568 | 45.568 | 45.568 | 0.0 | 98.79 Neigh | 0.076043 | 0.076043 | 0.076043 | 0.0 | 0.16 Comm | 0.055819 | 0.055819 | 0.055819 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.40548 | 0.40548 | 0.40548 | 0.0 | 0.88 Other | | 0.01949 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548202 ave 548202 max 548202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548202 Ave neighs/atom = 137.05 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154828841494, Press = 1.43167270262002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 914000 -9102.8816 -9102.8816 -9271.1316 -9271.1316 325.49097 325.49097 95571.232 95571.232 1317.3475 1317.3475 915000 -9092.7591 -9092.7591 -9263.8062 -9263.8062 330.9021 330.9021 95507.703 95507.703 620.48312 620.48312 Loop time of 47.4292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.175 hours/ns, 21.084 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.87 | 46.87 | 46.87 | 0.0 | 98.82 Neigh | 0.031352 | 0.031352 | 0.031352 | 0.0 | 0.07 Comm | 0.068188 | 0.068188 | 0.068188 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3969 | 0.3969 | 0.3969 | 0.0 | 0.84 Other | | 0.0625 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547526 ave 547526 max 547526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547526 Ave neighs/atom = 136.881 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153797861944, Press = 1.42982832167273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 915000 -9092.7591 -9092.7591 -9263.8062 -9263.8062 330.9021 330.9021 95507.703 95507.703 620.48312 620.48312 916000 -9100.3767 -9100.3767 -9271.6076 -9271.6076 331.25765 331.25765 95530.558 95530.558 913.24372 913.24372 Loop time of 37.5689 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.436 hours/ns, 26.618 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.189 | 37.189 | 37.189 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095299 | 0.095299 | 0.095299 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26453 | 0.26453 | 0.26453 | 0.0 | 0.70 Other | | 0.02038 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548134 ave 548134 max 548134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548134 Ave neighs/atom = 137.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151638271971, Press = 1.41924065238419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 916000 -9100.3767 -9100.3767 -9271.6076 -9271.6076 331.25765 331.25765 95530.558 95530.558 913.24372 913.24372 917000 -9092.0154 -9092.0154 -9268.0424 -9268.0424 340.53618 340.53618 95387.855 95387.855 4402.8716 4402.8716 Loop time of 43.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.192 hours/ns, 22.783 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.351 | 43.351 | 43.351 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073866 | 0.073866 | 0.073866 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37942 | 0.37942 | 0.37942 | 0.0 | 0.86 Other | | 0.08863 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548162 ave 548162 max 548162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548162 Ave neighs/atom = 137.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149914504436, Press = 1.41201092545502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 917000 -9092.0154 -9092.0154 -9268.0424 -9268.0424 340.53618 340.53618 95387.855 95387.855 4402.8716 4402.8716 918000 -9100.8194 -9100.8194 -9270.6859 -9270.6859 328.61841 328.61841 95482.106 95482.106 -2988.1064 -2988.1064 Loop time of 44.0289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.541 | 43.541 | 43.541 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098312 | 0.098312 | 0.098312 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34065 | 0.34065 | 0.34065 | 0.0 | 0.77 Other | | 0.04927 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548952 ave 548952 max 548952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548952 Ave neighs/atom = 137.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149438578855, Press = 1.41143967310644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 918000 -9100.8194 -9100.8194 -9270.6859 -9270.6859 328.61841 328.61841 95482.106 95482.106 -2988.1064 -2988.1064 919000 -9093.7137 -9093.7137 -9266.6297 -9266.6297 334.51762 334.51762 95583.413 95583.413 -2187.8055 -2187.8055 Loop time of 41.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.635 hours/ns, 23.873 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.452 | 41.452 | 41.452 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06539 | 0.06539 | 0.06539 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3299 | 0.3299 | 0.3299 | 0.0 | 0.79 Other | | 0.03995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548546 ave 548546 max 548546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548546 Ave neighs/atom = 137.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147496443923, Press = 1.48064881435913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 919000 -9093.7137 -9093.7137 -9266.6297 -9266.6297 334.51762 334.51762 95583.413 95583.413 -2187.8055 -2187.8055 920000 -9102.907 -9102.907 -9271.0978 -9271.0978 325.37653 325.37653 95459.757 95459.757 52.39765 52.39765 Loop time of 43.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.226 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.586 | 42.586 | 42.586 | 0.0 | 98.91 Neigh | 0.051306 | 0.051306 | 0.051306 | 0.0 | 0.12 Comm | 0.13792 | 0.13792 | 0.13792 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 0.49 Other | | 0.06972 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548036 ave 548036 max 548036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548036 Ave neighs/atom = 137.009 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145950565338, Press = 1.4166938994341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 920000 -9102.907 -9102.907 -9271.0978 -9271.0978 325.37653 325.37653 95459.757 95459.757 52.39765 52.39765 921000 -9094.3361 -9094.3361 -9270.1617 -9270.1617 340.1464 340.1464 95545.862 95545.862 -1536.2955 -1536.2955 Loop time of 47.9286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.313 hours/ns, 20.864 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.328 | 47.328 | 47.328 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.26 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.3981 | 0.3981 | 0.3981 | 0.0 | 0.83 Other | | 0.07575 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548682 ave 548682 max 548682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548682 Ave neighs/atom = 137.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143859884757, Press = 1.39752467428818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 921000 -9094.3361 -9094.3361 -9270.1617 -9270.1617 340.1464 340.1464 95545.862 95545.862 -1536.2955 -1536.2955 922000 -9094.1686 -9094.1686 -9263.3742 -9263.3742 327.33978 327.33978 95527.08 95527.08 -127.76095 -127.76095 Loop time of 44.9744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.493 hours/ns, 22.235 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.422 | 44.422 | 44.422 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14497 | 0.14497 | 0.14497 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3736 | 0.3736 | 0.3736 | 0.0 | 0.83 Other | | 0.03406 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547850 ave 547850 max 547850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547850 Ave neighs/atom = 136.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14314546187, Press = 1.43352043436909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 922000 -9094.1686 -9094.1686 -9263.3742 -9263.3742 327.33978 327.33978 95527.08 95527.08 -127.76095 -127.76095 923000 -9098.3641 -9098.3641 -9271.0469 -9271.0469 334.06662 334.06662 95501.887 95501.887 -52.456167 -52.456167 Loop time of 33.9602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.433 hours/ns, 29.446 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.672 | 33.672 | 33.672 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065876 | 0.065876 | 0.065876 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.59 Other | | 0.02306 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548220 ave 548220 max 548220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548220 Ave neighs/atom = 137.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141287010143, Press = 1.39596174599445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 923000 -9098.3641 -9098.3641 -9271.0469 -9271.0469 334.06662 334.06662 95501.887 95501.887 -52.456167 -52.456167 924000 -9091.6703 -9091.6703 -9267.6599 -9267.6599 340.4639 340.4639 95483.167 95483.167 -1087.9836 -1087.9836 Loop time of 44.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.525 | 43.525 | 43.525 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32072 | 0.32072 | 0.32072 | 0.0 | 0.73 Other | | 0.05215 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548112 ave 548112 max 548112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548112 Ave neighs/atom = 137.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140537961722, Press = 1.4037013848973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 924000 -9091.6703 -9091.6703 -9267.6599 -9267.6599 340.4639 340.4639 95483.167 95483.167 -1087.9836 -1087.9836 925000 -9099.5563 -9099.5563 -9269.6606 -9269.6606 329.07826 329.07826 95458.89 95458.89 -99.379519 -99.379519 Loop time of 45.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.671 hours/ns, 21.922 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.098 | 45.098 | 45.098 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3743 | 0.3743 | 0.3743 | 0.0 | 0.82 Other | | 0.0395 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548410 ave 548410 max 548410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548410 Ave neighs/atom = 137.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13844843991, Press = 1.39569973131697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 925000 -9099.5563 -9099.5563 -9269.6606 -9269.6606 329.07826 329.07826 95458.89 95458.89 -99.379519 -99.379519 926000 -9094.5101 -9094.5101 -9266.2925 -9266.2925 332.32483 332.32483 95508.832 95508.832 1670.1656 1670.1656 Loop time of 33.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.182 hours/ns, 30.252 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.703 | 32.703 | 32.703 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044787 | 0.044787 | 0.044787 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24398 | 0.24398 | 0.24398 | 0.0 | 0.74 Other | | 0.06439 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548574 ave 548574 max 548574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548574 Ave neighs/atom = 137.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140079065164, Press = 1.40382782669248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 926000 -9094.5101 -9094.5101 -9266.2925 -9266.2925 332.32483 332.32483 95508.832 95508.832 1670.1656 1670.1656 927000 -9092.1891 -9092.1891 -9266.0147 -9266.0147 336.27735 336.27735 95472.18 95472.18 1027.6058 1027.6058 Loop time of 23.3386 on 1 procs for 1000 steps with 4000 atoms Performance: 3.702 ns/day, 6.483 hours/ns, 42.847 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.086 | 23.086 | 23.086 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065816 | 0.065816 | 0.065816 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.71 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548488 ave 548488 max 548488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548488 Ave neighs/atom = 137.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140437815571, Press = 1.46842251373499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 927000 -9092.1891 -9092.1891 -9266.0147 -9266.0147 336.27735 336.27735 95472.18 95472.18 1027.6058 1027.6058 928000 -9092.8697 -9092.8697 -9262.8975 -9262.8975 328.93028 328.93028 95604.265 95604.265 -1796.998 -1796.998 Loop time of 22.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 3.759 ns/day, 6.384 hours/ns, 43.512 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.703 | 22.703 | 22.703 | 0.0 | 98.78 Neigh | 0.015415 | 0.015415 | 0.015415 | 0.0 | 0.07 Comm | 0.066481 | 0.066481 | 0.066481 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17723 | 0.17723 | 0.17723 | 0.0 | 0.77 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547564 ave 547564 max 547564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547564 Ave neighs/atom = 136.891 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138543636459, Press = 1.41970600817312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 928000 -9092.8697 -9092.8697 -9262.8975 -9262.8975 328.93028 328.93028 95604.265 95604.265 -1796.998 -1796.998 929000 -9094.9912 -9094.9912 -9270.3265 -9270.3265 339.198 339.198 95427.061 95427.061 2169.1718 2169.1718 Loop time of 22.7727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.794 ns/day, 6.326 hours/ns, 43.912 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.524 | 22.524 | 22.524 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055473 | 0.055473 | 0.055473 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17218 | 0.17218 | 0.17218 | 0.0 | 0.76 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547846 ave 547846 max 547846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547846 Ave neighs/atom = 136.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13800754411, Press = 1.41694777912981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 929000 -9094.9912 -9094.9912 -9270.3265 -9270.3265 339.198 339.198 95427.061 95427.061 2169.1718 2169.1718 930000 -9097.7502 -9097.7502 -9265.4996 -9265.4996 324.52259 324.52259 95556.425 95556.425 -68.455204 -68.455204 Loop time of 22.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 3.763 ns/day, 6.379 hours/ns, 43.549 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.717 | 22.717 | 22.717 | 0.0 | 98.93 Neigh | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.08 Comm | 0.046168 | 0.046168 | 0.046168 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.70 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548334 ave 548334 max 548334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548334 Ave neighs/atom = 137.083 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139552438258, Press = 1.40432841078216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 930000 -9097.7502 -9097.7502 -9265.4996 -9265.4996 324.52259 324.52259 95556.425 95556.425 -68.455204 -68.455204 931000 -9093.9845 -9093.9845 -9266.4355 -9266.4355 333.61822 333.61822 95478.269 95478.269 -45.089147 -45.089147 Loop time of 22.8439 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.775 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.597 | 22.597 | 22.597 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045839 | 0.045839 | 0.045839 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18077 | 0.18077 | 0.18077 | 0.0 | 0.79 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548028 ave 548028 max 548028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548028 Ave neighs/atom = 137.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139276195309, Press = 1.39422158908557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 931000 -9093.9845 -9093.9845 -9266.4355 -9266.4355 333.61822 333.61822 95478.269 95478.269 -45.089147 -45.089147 932000 -9100.6484 -9100.6484 -9268.8048 -9268.8048 325.30994 325.30994 95449.017 95449.017 969.38559 969.38559 Loop time of 22.976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.760 ns/day, 6.382 hours/ns, 43.524 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.712 | 22.712 | 22.712 | 0.0 | 98.85 Neigh | 0.016964 | 0.016964 | 0.016964 | 0.0 | 0.07 Comm | 0.045877 | 0.045877 | 0.045877 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1808 | 0.1808 | 0.1808 | 0.0 | 0.79 Other | | 0.02004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548312 ave 548312 max 548312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548312 Ave neighs/atom = 137.078 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137785338916, Press = 1.39995815139728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 932000 -9100.6484 -9100.6484 -9268.8048 -9268.8048 325.30994 325.30994 95449.017 95449.017 969.38559 969.38559 933000 -9094.4445 -9094.4445 -9269.7701 -9269.7701 339.17931 339.17931 95604.897 95604.897 -31.40788 -31.40788 Loop time of 22.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.029 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.485 | 22.485 | 22.485 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045982 | 0.045982 | 0.045982 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.71 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548800 ave 548800 max 548800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548800 Ave neighs/atom = 137.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137739051143, Press = 1.38698340423564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 933000 -9094.4445 -9094.4445 -9269.7701 -9269.7701 339.17931 339.17931 95604.897 95604.897 -31.40788 -31.40788 934000 -9089.6579 -9089.6579 -9264.9465 -9264.9465 339.10768 339.10768 95523.102 95523.102 238.12211 238.12211 Loop time of 22.5633 on 1 procs for 1000 steps with 4000 atoms Performance: 3.829 ns/day, 6.268 hours/ns, 44.320 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.337 | 22.337 | 22.337 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.71 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547868 ave 547868 max 547868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547868 Ave neighs/atom = 136.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138285084387, Press = 1.39391627973445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 934000 -9089.6579 -9089.6579 -9264.9465 -9264.9465 339.10768 339.10768 95523.102 95523.102 238.12211 238.12211 935000 -9096.6633 -9096.6633 -9269.6007 -9269.6007 334.55926 334.55926 95522.404 95522.404 -1362.8548 -1362.8548 Loop time of 23.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 3.747 ns/day, 6.405 hours/ns, 43.367 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.811 | 22.811 | 22.811 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066926 | 0.066926 | 0.066926 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.70 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547972 ave 547972 max 547972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547972 Ave neighs/atom = 136.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140229773849, Press = 1.40661908735291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 935000 -9096.6633 -9096.6633 -9269.6007 -9269.6007 334.55926 334.55926 95522.404 95522.404 -1362.8548 -1362.8548 936000 -9093.5337 -9093.5337 -9265.8993 -9265.8993 333.45295 333.45295 95606.266 95606.266 -3658.604 -3658.604 Loop time of 22.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.793 ns/day, 6.328 hours/ns, 43.899 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.532 | 22.532 | 22.532 | 0.0 | 98.91 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.08 Comm | 0.045987 | 0.045987 | 0.045987 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.72 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547868 ave 547868 max 547868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547868 Ave neighs/atom = 136.967 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141876761594, Press = 1.3941375175534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 936000 -9093.5337 -9093.5337 -9265.8993 -9265.8993 333.45295 333.45295 95606.266 95606.266 -3658.604 -3658.604 937000 -9092.8566 -9092.8566 -9266.288 -9266.288 335.51479 335.51479 95580.315 95580.315 35.192655 35.192655 Loop time of 23.1058 on 1 procs for 1000 steps with 4000 atoms Performance: 3.739 ns/day, 6.418 hours/ns, 43.279 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.878 | 22.878 | 22.878 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045888 | 0.045888 | 0.045888 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.70 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547678 ave 547678 max 547678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547678 Ave neighs/atom = 136.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141313349208, Press = 1.37242145617453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 937000 -9092.8566 -9092.8566 -9266.288 -9266.288 335.51479 335.51479 95580.315 95580.315 35.192655 35.192655 938000 -9089.8628 -9089.8628 -9265.9879 -9265.9879 340.72595 340.72595 95623.239 95623.239 -3451.8223 -3451.8223 Loop time of 22.0935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.262 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.866 | 21.866 | 21.866 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045878 | 0.045878 | 0.045878 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.73 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547864 ave 547864 max 547864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547864 Ave neighs/atom = 136.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141723088845, Press = 1.36876366401563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 938000 -9089.8628 -9089.8628 -9265.9879 -9265.9879 340.72595 340.72595 95623.239 95623.239 -3451.8223 -3451.8223 939000 -9095.7911 -9095.7911 -9265.5034 -9265.5034 328.31982 328.31982 95563.307 95563.307 858.38017 858.38017 Loop time of 21.204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.075 ns/day, 5.890 hours/ns, 47.161 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.977 | 20.977 | 20.977 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045583 | 0.045583 | 0.045583 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.76 Other | | 0.02016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547616 ave 547616 max 547616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547616 Ave neighs/atom = 136.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144032560862, Press = 1.38235831781884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 939000 -9095.7911 -9095.7911 -9265.5034 -9265.5034 328.31982 328.31982 95563.307 95563.307 858.38017 858.38017 940000 -9091.6819 -9091.6819 -9264.9065 -9264.9065 335.11473 335.11473 95552.742 95552.742 -2415.0666 -2415.0666 Loop time of 21.3317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.925 hours/ns, 46.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.102 | 21.102 | 21.102 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.77 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547998 ave 547998 max 547998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547998 Ave neighs/atom = 137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145430206929, Press = 1.37275882910363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 940000 -9091.6819 -9091.6819 -9264.9065 -9264.9065 335.11473 335.11473 95552.742 95552.742 -2415.0666 -2415.0666 941000 -9096.5218 -9096.5218 -9267.7323 -9267.7323 331.21825 331.21825 95487.368 95487.368 -300.49631 -300.49631 Loop time of 21.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.903 | 20.903 | 20.903 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045134 | 0.045134 | 0.045134 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.76 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547990 ave 547990 max 547990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547990 Ave neighs/atom = 136.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146968153375, Press = 1.39167736766073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 941000 -9096.5218 -9096.5218 -9267.7323 -9267.7323 331.21825 331.21825 95487.368 95487.368 -300.49631 -300.49631 942000 -9095.7782 -9095.7782 -9269.2874 -9269.2874 335.66521 335.66521 95525.552 95525.552 4400.4132 4400.4132 Loop time of 21.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.337 | 21.337 | 21.337 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045734 | 0.045734 | 0.045734 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 0.76 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548500 ave 548500 max 548500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548500 Ave neighs/atom = 137.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147076857942, Press = 1.35038844618726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 942000 -9095.7782 -9095.7782 -9269.2874 -9269.2874 335.66521 335.66521 95525.552 95525.552 4400.4132 4400.4132 943000 -9092.0443 -9092.0443 -9267.9118 -9267.9118 340.22764 340.22764 95615.093 95615.093 -2410.5196 -2410.5196 Loop time of 21.2423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.067 ns/day, 5.901 hours/ns, 47.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.998 | 20.998 | 20.998 | 0.0 | 98.85 Neigh | 0.018199 | 0.018199 | 0.018199 | 0.0 | 0.09 Comm | 0.045802 | 0.045802 | 0.045802 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.75 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548092 ave 548092 max 548092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548092 Ave neighs/atom = 137.023 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146857372941, Press = 1.36881473449475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 943000 -9092.0443 -9092.0443 -9267.9118 -9267.9118 340.22764 340.22764 95615.093 95615.093 -2410.5196 -2410.5196 944000 -9097.3398 -9097.3398 -9265.2696 -9265.2696 324.87154 324.87154 95628.074 95628.074 77.598649 77.598649 Loop time of 21.325 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.924 hours/ns, 46.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.08 | 21.08 | 21.08 | 0.0 | 98.85 Neigh | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.09 Comm | 0.045525 | 0.045525 | 0.045525 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.76 Other | | 0.02034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547498 ave 547498 max 547498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547498 Ave neighs/atom = 136.875 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147374990386, Press = 1.37518373810951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 944000 -9097.3398 -9097.3398 -9265.2696 -9265.2696 324.87154 324.87154 95628.074 95628.074 77.598649 77.598649 945000 -9094.2772 -9094.2772 -9267.3821 -9267.3821 334.88302 334.88302 95608.952 95608.952 -289.12534 -289.12534 Loop time of 21.394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.039 ns/day, 5.943 hours/ns, 46.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.166 | 21.166 | 21.166 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046013 | 0.046013 | 0.046013 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.76 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547864 ave 547864 max 547864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547864 Ave neighs/atom = 136.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145753145955, Press = 1.37090282963434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 945000 -9094.2772 -9094.2772 -9267.3821 -9267.3821 334.88302 334.88302 95608.952 95608.952 -289.12534 -289.12534 946000 -9096.3741 -9096.3741 -9266.027 -9266.027 328.20511 328.20511 95521.743 95521.743 -545.44378 -545.44378 Loop time of 21.3005 on 1 procs for 1000 steps with 4000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045547 | 0.045547 | 0.045547 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.75 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547714 ave 547714 max 547714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547714 Ave neighs/atom = 136.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146573523968, Press = 1.35372060648832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 946000 -9096.3741 -9096.3741 -9266.027 -9266.027 328.20511 328.20511 95521.743 95521.743 -545.44378 -545.44378 947000 -9096.179 -9096.179 -9266.1337 -9266.1337 328.78885 328.78885 95582.882 95582.882 -1829.9193 -1829.9193 Loop time of 21.4387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.211 | 21.211 | 21.211 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045962 | 0.045962 | 0.045962 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.75 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548440 ave 548440 max 548440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548440 Ave neighs/atom = 137.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146692227768, Press = 1.35169449812743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 947000 -9096.179 -9096.179 -9266.1337 -9266.1337 328.78885 328.78885 95582.882 95582.882 -1829.9193 -1829.9193 948000 -9096.4642 -9096.4642 -9267.6674 -9267.6674 331.20415 331.20415 95547.135 95547.135 -1205.5597 -1205.5597 Loop time of 21.3509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.931 hours/ns, 46.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.125 | 21.125 | 21.125 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045628 | 0.045628 | 0.045628 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.75 Other | | 0.02004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547908 ave 547908 max 547908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547908 Ave neighs/atom = 136.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147751453799, Press = 1.34491549863489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 948000 -9096.4642 -9096.4642 -9267.6674 -9267.6674 331.20415 331.20415 95547.135 95547.135 -1205.5597 -1205.5597 949000 -9092.3438 -9092.3438 -9264.8904 -9264.8904 333.803 333.803 95585.509 95585.509 -1512.0923 -1512.0923 Loop time of 21.4322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.953 hours/ns, 46.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.205 | 21.205 | 21.205 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045869 | 0.045869 | 0.045869 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.75 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547958 ave 547958 max 547958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547958 Ave neighs/atom = 136.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1483743617, Press = 1.34640547771027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 949000 -9092.3438 -9092.3438 -9264.8904 -9264.8904 333.803 333.803 95585.509 95585.509 -1512.0923 -1512.0923 950000 -9095.3057 -9095.3057 -9265.7985 -9265.7985 329.82984 329.82984 95559.846 95559.846 -3892.5007 -3892.5007 Loop time of 21.473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.965 hours/ns, 46.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.226 | 21.226 | 21.226 | 0.0 | 98.85 Neigh | 0.018393 | 0.018393 | 0.018393 | 0.0 | 0.09 Comm | 0.045739 | 0.045739 | 0.045739 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.76 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548092 ave 548092 max 548092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548092 Ave neighs/atom = 137.023 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150431081052, Press = 1.36250529952091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 950000 -9095.3057 -9095.3057 -9265.7985 -9265.7985 329.82984 329.82984 95559.846 95559.846 -3892.5007 -3892.5007 951000 -9096.5209 -9096.5209 -9268.993 -9268.993 333.65889 333.65889 95545.296 95545.296 400.95035 400.95035 Loop time of 21.1733 on 1 procs for 1000 steps with 4000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.935 | 20.935 | 20.935 | 0.0 | 98.87 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.06 Comm | 0.045292 | 0.045292 | 0.045292 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.76 Other | | 0.01992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547616 ave 547616 max 547616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547616 Ave neighs/atom = 136.904 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151984418903, Press = 1.37596805435179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 951000 -9096.5209 -9096.5209 -9268.993 -9268.993 333.65889 333.65889 95545.296 95545.296 400.95035 400.95035 952000 -9094.6856 -9094.6856 -9268.8496 -9268.8496 336.93206 336.93206 95557.307 95557.307 -1310.0605 -1310.0605 Loop time of 21.4015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045489 | 0.045489 | 0.045489 | 0.0 | 0.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.76 Other | | 0.02035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548098 ave 548098 max 548098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548098 Ave neighs/atom = 137.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153238928501, Press = 1.30822151649322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 952000 -9094.6856 -9094.6856 -9268.8496 -9268.8496 336.93206 336.93206 95557.307 95557.307 -1310.0605 -1310.0605 953000 -9095.8501 -9095.8501 -9268.8908 -9268.8908 334.75901 334.75901 95617.87 95617.87 -2775.967 -2775.967 Loop time of 21.3739 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.937 hours/ns, 46.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.146 | 21.146 | 21.146 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046196 | 0.046196 | 0.046196 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.75 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548024 ave 548024 max 548024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548024 Ave neighs/atom = 137.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15298917201, Press = 1.35240841463618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 953000 -9095.8501 -9095.8501 -9268.8908 -9268.8908 334.75901 334.75901 95617.87 95617.87 -2775.967 -2775.967 954000 -9091.2066 -9091.2066 -9264.1749 -9264.1749 334.61897 334.61897 95578.435 95578.435 1136.8023 1136.8023 Loop time of 21.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.645 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.212 | 21.212 | 21.212 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045346 | 0.045346 | 0.045346 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.75 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548020 ave 548020 max 548020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548020 Ave neighs/atom = 137.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154772930025, Press = 1.336586902167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 954000 -9091.2066 -9091.2066 -9264.1749 -9264.1749 334.61897 334.61897 95578.435 95578.435 1136.8023 1136.8023 955000 -9097.0753 -9097.0753 -9268.0089 -9268.0089 330.68251 330.68251 95634.609 95634.609 2028.2395 2028.2395 Loop time of 21.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.034 ns/day, 5.950 hours/ns, 46.687 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.193 | 21.193 | 21.193 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045398 | 0.045398 | 0.045398 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.75 Other | | 0.02051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548052 ave 548052 max 548052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548052 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154820667957, Press = 1.35261842030237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 955000 -9097.0753 -9097.0753 -9268.0089 -9268.0089 330.68251 330.68251 95634.609 95634.609 2028.2395 2028.2395 956000 -9096.9637 -9096.9637 -9267.7843 -9267.7843 330.46408 330.46408 95516.093 95516.093 2409.5178 2409.5178 Loop time of 21.4507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.028 ns/day, 5.959 hours/ns, 46.618 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.204 | 21.204 | 21.204 | 0.0 | 98.85 Neigh | 0.018131 | 0.018131 | 0.018131 | 0.0 | 0.08 Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.76 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548438 ave 548438 max 548438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548438 Ave neighs/atom = 137.109 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153643606822, Press = 1.35067000479964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 956000 -9096.9637 -9096.9637 -9267.7843 -9267.7843 330.46408 330.46408 95516.093 95516.093 2409.5178 2409.5178 957000 -9091.757 -9091.757 -9265.3811 -9265.3811 335.88751 335.88751 95497.355 95497.355 649.86869 649.86869 Loop time of 21.3841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.040 ns/day, 5.940 hours/ns, 46.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.157 | 21.157 | 21.157 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045814 | 0.045814 | 0.045814 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.75 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548410 ave 548410 max 548410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548410 Ave neighs/atom = 137.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152861852985, Press = 1.37378397307687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 957000 -9091.757 -9091.757 -9265.3811 -9265.3811 335.88751 335.88751 95497.355 95497.355 649.86869 649.86869 958000 -9092.4172 -9092.4172 -9268.2526 -9268.2526 340.16561 340.16561 95585.39 95585.39 -1571.8294 -1571.8294 Loop time of 21.4412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.956 hours/ns, 46.639 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.213 | 21.213 | 21.213 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045753 | 0.045753 | 0.045753 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.76 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548260 ave 548260 max 548260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548260 Ave neighs/atom = 137.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152452959855, Press = 1.35452105163944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 958000 -9092.4172 -9092.4172 -9268.2526 -9268.2526 340.16561 340.16561 95585.39 95585.39 -1571.8294 -1571.8294 959000 -9100.0816 -9100.0816 -9272.2249 -9272.2249 333.02284 333.02284 95510.794 95510.794 2528.218 2528.218 Loop time of 21.2487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.066 ns/day, 5.902 hours/ns, 47.062 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.023 | 21.023 | 21.023 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045613 | 0.045613 | 0.045613 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.75 Other | | 0.02011 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547672 ave 547672 max 547672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547672 Ave neighs/atom = 136.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150864945319, Press = 1.32387616767866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 959000 -9100.0816 -9100.0816 -9272.2249 -9272.2249 333.02284 333.02284 95510.794 95510.794 2528.218 2528.218 960000 -9093.6914 -9093.6914 -9267.5808 -9267.5808 336.4009 336.4009 95544.47 95544.47 1401.7168 1401.7168 Loop time of 21.4892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.969 hours/ns, 46.535 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.262 | 21.262 | 21.262 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04543 | 0.04543 | 0.04543 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548448 ave 548448 max 548448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548448 Ave neighs/atom = 137.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148929336653, Press = 1.37087036755479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 960000 -9093.6914 -9093.6914 -9267.5808 -9267.5808 336.4009 336.4009 95544.47 95544.47 1401.7168 1401.7168 961000 -9099.5552 -9099.5552 -9269.9015 -9269.9015 329.54646 329.54646 95593.007 95593.007 570.89109 570.89109 Loop time of 21.3372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.866 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.11 | 21.11 | 21.11 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045488 | 0.045488 | 0.045488 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.76 Other | | 0.02058 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548202 ave 548202 max 548202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548202 Ave neighs/atom = 137.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147380378386, Press = 1.34174799791595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 961000 -9099.5552 -9099.5552 -9269.9015 -9269.9015 329.54646 329.54646 95593.007 95593.007 570.89109 570.89109 962000 -9096.6962 -9096.6962 -9269.0301 -9269.0301 333.39167 333.39167 95638.33 95638.33 -1338.8059 -1338.8059 Loop time of 21.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.177 | 21.177 | 21.177 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045316 | 0.045316 | 0.045316 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.75 Other | | 0.02047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547894 ave 547894 max 547894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547894 Ave neighs/atom = 136.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147335712295, Press = 1.33764083672917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 962000 -9096.6962 -9096.6962 -9269.0301 -9269.0301 333.39167 333.39167 95638.33 95638.33 -1338.8059 -1338.8059 963000 -9094.6451 -9094.6451 -9267.9767 -9267.9767 335.32187 335.32187 95561.288 95561.288 743.64769 743.64769 Loop time of 21.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.065 | 21.065 | 21.065 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045648 | 0.045648 | 0.045648 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.75 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547478 ave 547478 max 547478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547478 Ave neighs/atom = 136.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14583644797, Press = 1.30828526923925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 963000 -9094.6451 -9094.6451 -9267.9767 -9267.9767 335.32187 335.32187 95561.288 95561.288 743.64769 743.64769 964000 -9095.0882 -9095.0882 -9263.2821 -9263.2821 325.38238 325.38238 95623.065 95623.065 -1068.8119 -1068.8119 Loop time of 21.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.368 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.884 | 20.884 | 20.884 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045814 | 0.045814 | 0.045814 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.77 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548216 ave 548216 max 548216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548216 Ave neighs/atom = 137.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14770387725, Press = 1.34945970678924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 964000 -9095.0882 -9095.0882 -9263.2821 -9263.2821 325.38238 325.38238 95623.065 95623.065 -1068.8119 -1068.8119 965000 -9100.9605 -9100.9605 -9272.5036 -9272.5036 331.86184 331.86184 95636.28 95636.28 -2498.5679 -2498.5679 Loop time of 21.6181 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.257 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04548 | 0.04548 | 0.04548 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.75 Other | | 0.0205 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547624 ave 547624 max 547624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547624 Ave neighs/atom = 136.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147747793364, Press = 1.33336949883587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 965000 -9100.9605 -9100.9605 -9272.5036 -9272.5036 331.86184 331.86184 95636.28 95636.28 -2498.5679 -2498.5679 966000 -9095.2819 -9095.2819 -9267.128 -9267.128 332.44809 332.44809 95523.657 95523.657 -2135.011 -2135.011 Loop time of 21.3475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.930 hours/ns, 46.844 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.121 | 21.121 | 21.121 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045406 | 0.045406 | 0.045406 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.75 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547414 ave 547414 max 547414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547414 Ave neighs/atom = 136.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145860680663, Press = 1.36259214219125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 966000 -9095.2819 -9095.2819 -9267.128 -9267.128 332.44809 332.44809 95523.657 95523.657 -2135.011 -2135.011 967000 -9102.5562 -9102.5562 -9269.2157 -9269.2157 322.41413 322.41413 95563.53 95563.53 249.19807 249.19807 Loop time of 21.3159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.053 ns/day, 5.921 hours/ns, 46.913 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045526 | 0.045526 | 0.045526 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.76 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548226 ave 548226 max 548226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548226 Ave neighs/atom = 137.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145041641656, Press = 1.35695571120664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 967000 -9102.5562 -9102.5562 -9269.2157 -9269.2157 322.41413 322.41413 95563.53 95563.53 249.19807 249.19807 968000 -9097.0526 -9097.0526 -9268.6621 -9268.6621 331.99007 331.99007 95549.15 95549.15 1611.2722 1611.2722 Loop time of 21.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.908 hours/ns, 47.017 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045425 | 0.045425 | 0.045425 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.76 Other | | 0.02026 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548080 ave 548080 max 548080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548080 Ave neighs/atom = 137.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144916888848, Press = 1.31729063228353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 968000 -9097.0526 -9097.0526 -9268.6621 -9268.6621 331.99007 331.99007 95549.15 95549.15 1611.2722 1611.2722 969000 -9097.3873 -9097.3873 -9268.5297 -9268.5297 331.08647 331.08647 95576.547 95576.547 490.82813 490.82813 Loop time of 21.4048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.036 ns/day, 5.946 hours/ns, 46.719 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.176 | 21.176 | 21.176 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045523 | 0.045523 | 0.045523 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.76 Other | | 0.02034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548338 ave 548338 max 548338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548338 Ave neighs/atom = 137.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14385244721, Press = 1.33557201196088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 969000 -9097.3873 -9097.3873 -9268.5297 -9268.5297 331.08647 331.08647 95576.547 95576.547 490.82813 490.82813 970000 -9096.2443 -9096.2443 -9268.3596 -9268.3596 332.96864 332.96864 95580.289 95580.289 504.22388 504.22388 Loop time of 21.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 4.020 ns/day, 5.969 hours/ns, 46.533 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045888 | 0.045888 | 0.045888 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.75 Other | | 0.02042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548186 ave 548186 max 548186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548186 Ave neighs/atom = 137.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14430245965, Press = 1.352410735138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 970000 -9096.2443 -9096.2443 -9268.3596 -9268.3596 332.96864 332.96864 95580.289 95580.289 504.22388 504.22388 971000 -9094.8217 -9094.8217 -9267.1314 -9267.1314 333.34489 333.34489 95591.598 95591.598 -1584.8269 -1584.8269 Loop time of 21.6302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.008 hours/ns, 46.232 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.386 | 21.386 | 21.386 | 0.0 | 98.87 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.08 Comm | 0.045502 | 0.045502 | 0.045502 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.75 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548274 ave 548274 max 548274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548274 Ave neighs/atom = 137.069 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144227331756, Press = 1.30165954376091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 971000 -9094.8217 -9094.8217 -9267.1314 -9267.1314 333.34489 333.34489 95591.598 95591.598 -1584.8269 -1584.8269 972000 -9096.9281 -9096.9281 -9268.4419 -9268.4419 331.80504 331.80504 95504.652 95504.652 -415.97634 -415.97634 Loop time of 21.5781 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.35 | 21.35 | 21.35 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04558 | 0.04558 | 0.04558 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.75 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547658 ave 547658 max 547658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547658 Ave neighs/atom = 136.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144680193376, Press = 1.32181948525757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 972000 -9096.9281 -9096.9281 -9268.4419 -9268.4419 331.80504 331.80504 95504.652 95504.652 -415.97634 -415.97634 973000 -9093.4025 -9093.4025 -9268.7243 -9268.7243 339.17196 339.17196 95564.116 95564.116 -2223.6274 -2223.6274 Loop time of 21.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.649 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.209 | 21.209 | 21.209 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045681 | 0.045681 | 0.045681 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.76 Other | | 0.0204 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548638 ave 548638 max 548638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548638 Ave neighs/atom = 137.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145345978766, Press = 1.34351561711346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 973000 -9093.4025 -9093.4025 -9268.7243 -9268.7243 339.17196 339.17196 95564.116 95564.116 -2223.6274 -2223.6274 974000 -9100.5821 -9100.5821 -9271.4518 -9271.4518 330.55903 330.55903 95621.979 95621.979 -1428.6266 -1428.6266 Loop time of 21.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.048 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.028 | 21.028 | 21.028 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045024 | 0.045024 | 0.045024 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.76 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548348 ave 548348 max 548348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548348 Ave neighs/atom = 137.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142606331054, Press = 1.30124941072126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 974000 -9100.5821 -9100.5821 -9271.4518 -9271.4518 330.55903 330.55903 95621.979 95621.979 -1428.6266 -1428.6266 975000 -9093.7567 -9093.7567 -9265.1147 -9265.1147 331.50372 331.50372 95579.099 95579.099 908.27175 908.27175 Loop time of 21.1654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.247 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.94 | 20.94 | 20.94 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16041 | 0.16041 | 0.16041 | 0.0 | 0.76 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547700 ave 547700 max 547700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547700 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14149196737, Press = 1.34082740291513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 975000 -9093.7567 -9093.7567 -9265.1147 -9265.1147 331.50372 331.50372 95579.099 95579.099 908.27175 908.27175 976000 -9103.336 -9103.336 -9274.88 -9274.88 331.86337 331.86337 95606.479 95606.479 -839.972 -839.972 Loop time of 21.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.605 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045334 | 0.045334 | 0.045334 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.75 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547786 ave 547786 max 547786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547786 Ave neighs/atom = 136.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139915872478, Press = 1.31070831645766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 976000 -9103.336 -9103.336 -9274.88 -9274.88 331.86337 331.86337 95606.479 95606.479 -839.972 -839.972 977000 -9094.2652 -9094.2652 -9264.9883 -9264.9883 330.27526 330.27526 95587.022 95587.022 3173.3746 3173.3746 Loop time of 21.5078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.017 ns/day, 5.974 hours/ns, 46.495 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.28 | 21.28 | 21.28 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045688 | 0.045688 | 0.045688 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548030 ave 548030 max 548030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548030 Ave neighs/atom = 137.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138938421274, Press = 1.35440654612777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 977000 -9094.2652 -9094.2652 -9264.9883 -9264.9883 330.27526 330.27526 95587.022 95587.022 3173.3746 3173.3746 978000 -9091.5284 -9091.5284 -9266.3997 -9266.3997 338.30051 338.30051 95531.486 95531.486 -902.10913 -902.10913 Loop time of 21.5213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.015 ns/day, 5.978 hours/ns, 46.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.293 | 21.293 | 21.293 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045652 | 0.045652 | 0.045652 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.75 Other | | 0.02009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547852 ave 547852 max 547852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547852 Ave neighs/atom = 136.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138090256123, Press = 1.31419204605015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 978000 -9091.5284 -9091.5284 -9266.3997 -9266.3997 338.30051 338.30051 95531.486 95531.486 -902.10913 -902.10913 979000 -9098.6429 -9098.6429 -9271.8297 -9271.8297 335.0416 335.0416 95635.264 95635.264 -821.78636 -821.78636 Loop time of 21.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.646 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.211 | 21.211 | 21.211 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045736 | 0.045736 | 0.045736 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.75 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548082 ave 548082 max 548082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548082 Ave neighs/atom = 137.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138903990305, Press = 1.32654242284086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 979000 -9098.6429 -9098.6429 -9271.8297 -9271.8297 335.0416 335.0416 95635.264 95635.264 -821.78636 -821.78636 980000 -9086.8333 -9086.8333 -9263.1928 -9263.1928 341.17943 341.17943 95600.778 95600.778 -803.90532 -803.90532 Loop time of 21.3411 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.928 hours/ns, 46.858 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.114 | 21.114 | 21.114 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045225 | 0.045225 | 0.045225 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.76 Other | | 0.02039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547446 ave 547446 max 547446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547446 Ave neighs/atom = 136.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140818665823, Press = 1.31980120303917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 980000 -9086.8333 -9086.8333 -9263.1928 -9263.1928 341.17943 341.17943 95600.778 95600.778 -803.90532 -803.90532 981000 -9099.8232 -9099.8232 -9271.8965 -9271.8965 332.88754 332.88754 95589.972 95589.972 173.12375 173.12375 Loop time of 21.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.054 ns/day, 5.920 hours/ns, 46.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 98.85 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.09 Comm | 0.045722 | 0.045722 | 0.045722 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 0.76 Other | | 0.02033 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548090 ave 548090 max 548090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548090 Ave neighs/atom = 137.023 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141839834469, Press = 1.29997844698653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 981000 -9099.8232 -9099.8232 -9271.8965 -9271.8965 332.88754 332.88754 95589.972 95589.972 173.12375 173.12375 982000 -9093.2864 -9093.2864 -9265.3142 -9265.3142 332.79934 332.79934 95529.753 95529.753 480.48937 480.48937 Loop time of 21.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.828 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.128 | 21.128 | 21.128 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046009 | 0.046009 | 0.046009 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.75 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547656 ave 547656 max 547656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547656 Ave neighs/atom = 136.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142928389545, Press = 1.3213542378634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 982000 -9093.2864 -9093.2864 -9265.3142 -9265.3142 332.79934 332.79934 95529.753 95529.753 480.48937 480.48937 983000 -9097.2771 -9097.2771 -9272.848 -9272.848 339.65389 339.65389 95569.975 95569.975 -505.32169 -505.32169 Loop time of 21.4317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.953 hours/ns, 46.660 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.202 | 21.202 | 21.202 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045507 | 0.045507 | 0.045507 | 0.0 | 0.21 Output | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.01 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.76 Other | | 0.02058 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548218 ave 548218 max 548218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548218 Ave neighs/atom = 137.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143646353458, Press = 1.31109924100065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 983000 -9097.2771 -9097.2771 -9272.848 -9272.848 339.65389 339.65389 95569.975 95569.975 -505.32169 -505.32169 984000 -9091.0426 -9091.0426 -9263.8445 -9263.8445 334.29703 334.29703 95520.224 95520.224 -1750.5565 -1750.5565 Loop time of 21.5157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.977 hours/ns, 46.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.286 | 21.286 | 21.286 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048213 | 0.048213 | 0.048213 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.75 Other | | 0.02008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548036 ave 548036 max 548036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548036 Ave neighs/atom = 137.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145897005739, Press = 1.30403008246456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 984000 -9091.0426 -9091.0426 -9263.8445 -9263.8445 334.29703 334.29703 95520.224 95520.224 -1750.5565 -1750.5565 985000 -9097.5836 -9097.5836 -9266.5354 -9266.5354 326.84878 326.84878 95496.323 95496.323 -92.611841 -92.611841 Loop time of 21.582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.335 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.355 | 21.355 | 21.355 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04541 | 0.04541 | 0.04541 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.75 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548402 ave 548402 max 548402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548402 Ave neighs/atom = 137.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146376412064, Press = 1.30060344694569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 985000 -9097.5836 -9097.5836 -9266.5354 -9266.5354 326.84878 326.84878 95496.323 95496.323 -92.611841 -92.611841 986000 -9093.2326 -9093.2326 -9266.2458 -9266.2458 334.70587 334.70587 95546.216 95546.216 484.2517 484.2517 Loop time of 21.4362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.650 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.194 | 21.194 | 21.194 | 0.0 | 98.87 Neigh | 0.0152 | 0.0152 | 0.0152 | 0.0 | 0.07 Comm | 0.04567 | 0.04567 | 0.04567 | 0.0 | 0.21 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.75 Other | | 0.02008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548216 ave 548216 max 548216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548216 Ave neighs/atom = 137.054 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147689409631, Press = 1.29892991065515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 986000 -9093.2326 -9093.2326 -9266.2458 -9266.2458 334.70587 334.70587 95546.216 95546.216 484.2517 484.2517 987000 -9096.7411 -9096.7411 -9271.3101 -9271.3101 337.71563 337.71563 95542.985 95542.985 -1597.9248 -1597.9248 Loop time of 21.264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.907 hours/ns, 47.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.038 | 21.038 | 21.038 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045451 | 0.045451 | 0.045451 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.75 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548270 ave 548270 max 548270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548270 Ave neighs/atom = 137.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149472813874, Press = 1.31086702583491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 987000 -9096.7411 -9096.7411 -9271.3101 -9271.3101 337.71563 337.71563 95542.985 95542.985 -1597.9248 -1597.9248 988000 -9092.2415 -9092.2415 -9264.8096 -9264.8096 333.84458 333.84458 95503.21 95503.21 1450.8695 1450.8695 Loop time of 21.4808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.553 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.236 | 21.236 | 21.236 | 0.0 | 98.86 Neigh | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.08 Comm | 0.045824 | 0.045824 | 0.045824 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.75 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548274 ave 548274 max 548274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548274 Ave neighs/atom = 137.069 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149762270548, Press = 1.32464596035242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 988000 -9092.2415 -9092.2415 -9264.8096 -9264.8096 333.84458 333.84458 95503.21 95503.21 1450.8695 1450.8695 989000 -9102.8521 -9102.8521 -9272.1192 -9272.1192 327.45876 327.45876 95603.564 95603.564 -1504.2525 -1504.2525 Loop time of 21.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.872 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045575 | 0.045575 | 0.045575 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.75 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548430 ave 548430 max 548430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548430 Ave neighs/atom = 137.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151528359006, Press = 1.25767941446049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 989000 -9102.8521 -9102.8521 -9272.1192 -9272.1192 327.45876 327.45876 95603.564 95603.564 -1504.2525 -1504.2525 990000 -9095.1299 -9095.1299 -9268.3932 -9268.3932 335.18961 335.18961 95640.069 95640.069 -2331.9197 -2331.9197 Loop time of 21.3698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.795 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.124 | 21.124 | 21.124 | 0.0 | 98.85 Neigh | 0.018961 | 0.018961 | 0.018961 | 0.0 | 0.09 Comm | 0.045263 | 0.045263 | 0.045263 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.76 Other | | 0.01997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548008 ave 548008 max 548008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548008 Ave neighs/atom = 137.002 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149899960822, Press = 1.3055955035438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 990000 -9095.1299 -9095.1299 -9268.3932 -9268.3932 335.18961 335.18961 95640.069 95640.069 -2331.9197 -2331.9197 991000 -9103.132 -9103.132 -9276.1101 -9276.1101 334.63791 334.63791 95618.281 95618.281 -2103.0605 -2103.0605 Loop time of 21.4967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.019 ns/day, 5.971 hours/ns, 46.519 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.269 | 21.269 | 21.269 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045397 | 0.045397 | 0.045397 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.75 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547684 ave 547684 max 547684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547684 Ave neighs/atom = 136.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148296107069, Press = 1.29598189923689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 991000 -9103.132 -9103.132 -9276.1101 -9276.1101 334.63791 334.63791 95618.281 95618.281 -2103.0605 -2103.0605 992000 -9096.7089 -9096.7089 -9269.0474 -9269.0474 333.40057 333.40057 95575.182 95575.182 2201.6912 2201.6912 Loop time of 21.2223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.120 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.995 | 20.995 | 20.995 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045181 | 0.045181 | 0.045181 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.76 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547850 ave 547850 max 547850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547850 Ave neighs/atom = 136.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147279970353, Press = 1.31784021803016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 992000 -9096.7089 -9096.7089 -9269.0474 -9269.0474 333.40057 333.40057 95575.182 95575.182 2201.6912 2201.6912 993000 -9095.2886 -9095.2886 -9267.9343 -9267.9343 333.99492 333.99492 95579.486 95579.486 -1353.1143 -1353.1143 Loop time of 21.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.071 ns/day, 5.896 hours/ns, 47.117 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.995 | 20.995 | 20.995 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045168 | 0.045168 | 0.045168 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 0.77 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548050 ave 548050 max 548050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548050 Ave neighs/atom = 137.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145263591007, Press = 1.31792610268523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 993000 -9095.2886 -9095.2886 -9267.9343 -9267.9343 333.99492 333.99492 95579.486 95579.486 -1353.1143 -1353.1143 994000 -9101.6313 -9101.6313 -9272.6144 -9272.6144 330.77827 330.77827 95527.339 95527.339 -993.99827 -993.99827 Loop time of 21.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.505 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.276 | 21.276 | 21.276 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.75 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548132 ave 548132 max 548132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548132 Ave neighs/atom = 137.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144675552192, Press = 1.26650297073034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 994000 -9101.6313 -9101.6313 -9272.6144 -9272.6144 330.77827 330.77827 95527.339 95527.339 -993.99827 -993.99827 995000 -9094.4907 -9094.4907 -9268.8081 -9268.8081 337.22883 337.22883 95540.52 95540.52 -1081.8178 -1081.8178 Loop time of 21.3923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.746 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 98.86 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 0.08 Comm | 0.04554 | 0.04554 | 0.04554 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.75 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547982 ave 547982 max 547982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547982 Ave neighs/atom = 136.995 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144670428571, Press = 1.2820021048704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 995000 -9094.4907 -9094.4907 -9268.8081 -9268.8081 337.22883 337.22883 95540.52 95540.52 -1081.8178 -1081.8178 996000 -9099.1861 -9099.1861 -9269.7246 -9269.7246 329.91826 329.91826 95592.441 95592.441 -2196.8582 -2196.8582 Loop time of 21.5756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.993 hours/ns, 46.349 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.348 | 21.348 | 21.348 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046007 | 0.046007 | 0.046007 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.75 Other | | 0.02051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548386 ave 548386 max 548386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548386 Ave neighs/atom = 137.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145978798348, Press = 1.26017491064166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 996000 -9099.1861 -9099.1861 -9269.7246 -9269.7246 329.91826 329.91826 95592.441 95592.441 -2196.8582 -2196.8582 997000 -9087.9164 -9087.9164 -9266.8965 -9266.8965 346.24911 346.24911 95547.891 95547.891 868.63829 868.63829 Loop time of 21.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.931 hours/ns, 46.839 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.123 | 21.123 | 21.123 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045643 | 0.045643 | 0.045643 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.75 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547704 ave 547704 max 547704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547704 Ave neighs/atom = 136.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147473222327, Press = 1.30765338376371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 997000 -9087.9164 -9087.9164 -9266.8965 -9266.8965 346.24911 346.24911 95547.891 95547.891 868.63829 868.63829 998000 -9096.9965 -9096.9965 -9270.0142 -9270.0142 334.71439 334.71439 95497.647 95497.647 3344.0287 3344.0287 Loop time of 21.5927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.001 ns/day, 5.998 hours/ns, 46.312 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.344 | 21.344 | 21.344 | 0.0 | 98.85 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 0.09 Comm | 0.045958 | 0.045958 | 0.045958 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.76 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548246 ave 548246 max 548246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548246 Ave neighs/atom = 137.061 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148422884326, Press = 1.29618650938794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 998000 -9096.9965 -9096.9965 -9270.0142 -9270.0142 334.71439 334.71439 95497.647 95497.647 3344.0287 3344.0287 999000 -9098.0013 -9098.0013 -9267.6614 -9267.6614 328.21904 328.21904 95647.505 95647.505 -2263.6586 -2263.6586 Loop time of 21.339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.928 hours/ns, 46.862 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.111 | 21.111 | 21.111 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0457 | 0.0457 | 0.0457 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.76 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548562 ave 548562 max 548562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548562 Ave neighs/atom = 137.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148092820796, Press = 1.27635581640185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 999000 -9098.0013 -9098.0013 -9267.6614 -9267.6614 328.21904 328.21904 95647.505 95647.505 -2263.6586 -2263.6586 1000000 -9098.2474 -9098.2474 -9267.907 -9267.907 328.21789 328.21789 95651.922 95651.922 -2036.6912 -2036.6912 Loop time of 21.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.854 hours/ns, 47.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.85 | 20.85 | 20.85 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04566 | 0.04566 | 0.04566 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.76 Other | | 0.02004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547488 ave 547488 max 547488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547488 Ave neighs/atom = 136.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14828164179, Press = 1.25339921808303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000000 -9098.2474 -9098.2474 -9267.907 -9267.907 328.21789 328.21789 95651.922 95651.922 -2036.6912 -2036.6912 1001000 -9088.3096 -9088.3096 -9265.6786 -9265.6786 343.13227 343.13227 95542.696 95542.696 889.56703 889.56703 Loop time of 21.534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045638 | 0.045638 | 0.045638 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.75 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547592 ave 547592 max 547592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547592 Ave neighs/atom = 136.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149512219063, Press = 1.29160202070177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1001000 -9088.3096 -9088.3096 -9265.6786 -9265.6786 343.13227 343.13227 95542.696 95542.696 889.56703 889.56703 1002000 -9099.951 -9099.951 -9267.5598 -9267.5598 324.25064 324.25064 95581.755 95581.755 -152.03895 -152.03895 Loop time of 21.3433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.048 ns/day, 5.929 hours/ns, 46.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045373 | 0.045373 | 0.045373 | 0.0 | 0.21 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.75 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548508 ave 548508 max 548508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548508 Ave neighs/atom = 137.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150631061111, Press = 1.28055883618019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1002000 -9099.951 -9099.951 -9267.5598 -9267.5598 324.25064 324.25064 95581.755 95581.755 -152.03895 -152.03895 1003000 -9101.0301 -9101.0301 -9276.5651 -9276.5651 339.58439 339.58439 95526.1 95526.1 -204.83814 -204.83814 Loop time of 21.3821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.768 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.155 | 21.155 | 21.155 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.75 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547968 ave 547968 max 547968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547968 Ave neighs/atom = 136.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150223257979, Press = 1.28242321669136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1003000 -9101.0301 -9101.0301 -9276.5651 -9276.5651 339.58439 339.58439 95526.1 95526.1 -204.83814 -204.83814 1004000 -9096.5701 -9096.5701 -9268.1945 -9268.1945 332.01908 332.01908 95545.76 95545.76 328.87425 328.87425 Loop time of 21.5999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.000 ns/day, 6.000 hours/ns, 46.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.371 | 21.371 | 21.371 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046224 | 0.046224 | 0.046224 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.75 Other | | 0.02055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548322 ave 548322 max 548322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548322 Ave neighs/atom = 137.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148105377163, Press = 1.29069019950835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1004000 -9096.5701 -9096.5701 -9268.1945 -9268.1945 332.01908 332.01908 95545.76 95545.76 328.87425 328.87425 1005000 -9100.6519 -9100.6519 -9269.0462 -9269.0462 325.7701 325.7701 95485.296 95485.296 1361.8956 1361.8956 Loop time of 21.3845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.040 ns/day, 5.940 hours/ns, 46.763 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.156 | 21.156 | 21.156 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046279 | 0.046279 | 0.046279 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.76 Other | | 0.02042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548448 ave 548448 max 548448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548448 Ave neighs/atom = 137.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146849680789, Press = 1.3100817539291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1005000 -9100.6519 -9100.6519 -9269.0462 -9269.0462 325.7701 325.7701 95485.296 95485.296 1361.8956 1361.8956 1006000 -9096.9084 -9096.9084 -9268.3323 -9268.3323 331.63107 331.63107 95586.539 95586.539 1935.6294 1935.6294 Loop time of 21.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.132 | 21.132 | 21.132 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04558 | 0.04558 | 0.04558 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.75 Other | | 0.02001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548460 ave 548460 max 548460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548460 Ave neighs/atom = 137.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144692942001, Press = 1.28645292999098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1006000 -9096.9084 -9096.9084 -9268.3323 -9268.3323 331.63107 331.63107 95586.539 95586.539 1935.6294 1935.6294 1007000 -9101.3916 -9101.3916 -9270.4733 -9270.4733 327.09996 327.09996 95516.405 95516.405 897.85469 897.85469 Loop time of 21.2083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.151 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.964 | 20.964 | 20.964 | 0.0 | 98.85 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.09 Comm | 0.045584 | 0.045584 | 0.045584 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.75 Other | | 0.01995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547904 ave 547904 max 547904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547904 Ave neighs/atom = 136.976 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145038909725, Press = 1.27681932979927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1007000 -9101.3916 -9101.3916 -9270.4733 -9270.4733 327.09996 327.09996 95516.405 95516.405 897.85469 897.85469 1008000 -9096.6235 -9096.6235 -9268.2192 -9268.2192 331.96337 331.96337 95536.165 95536.165 1954.1971 1954.1971 Loop time of 21.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.924 hours/ns, 46.894 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.099 | 21.099 | 21.099 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045554 | 0.045554 | 0.045554 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.75 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548488 ave 548488 max 548488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548488 Ave neighs/atom = 137.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143375048513, Press = 1.2831421598483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1008000 -9096.6235 -9096.6235 -9268.2192 -9268.2192 331.96337 331.96337 95536.165 95536.165 1954.1971 1954.1971 1009000 -9100.7105 -9100.7105 -9271.5141 -9271.5141 330.43109 330.43109 95659.367 95659.367 -2765.629 -2765.629 Loop time of 21.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.007 | 21.007 | 21.007 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.76 Other | | 0.02029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548370 ave 548370 max 548370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548370 Ave neighs/atom = 137.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143353684973, Press = 1.28854670127854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1009000 -9100.7105 -9100.7105 -9271.5141 -9271.5141 330.43109 330.43109 95659.367 95659.367 -2765.629 -2765.629 1010000 -9092.6249 -9092.6249 -9268.9121 -9268.9121 341.03956 341.03956 95616.986 95616.986 316.45849 316.45849 Loop time of 21.3558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.826 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.125 | 21.125 | 21.125 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045665 | 0.045665 | 0.045665 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.77 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547496 ave 547496 max 547496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547496 Ave neighs/atom = 136.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142737297125, Press = 1.28381246644336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1010000 -9092.6249 -9092.6249 -9268.9121 -9268.9121 341.03956 341.03956 95616.986 95616.986 316.45849 316.45849 1011000 -9099.968 -9099.968 -9271.811 -9271.811 332.44197 332.44197 95620.284 95620.284 -3467.17 -3467.17 Loop time of 21.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.822 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 98.86 Neigh | 0.018291 | 0.018291 | 0.018291 | 0.0 | 0.09 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.75 Other | | 0.02008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547928 ave 547928 max 547928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547928 Ave neighs/atom = 136.982 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142443738044, Press = 1.27903625819386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1011000 -9099.968 -9099.968 -9271.811 -9271.811 332.44197 332.44197 95620.284 95620.284 -3467.17 -3467.17 1012000 -9095.8276 -9095.8276 -9269.3596 -9269.3596 335.70942 335.70942 95640.172 95640.172 -3072.5432 -3072.5432 Loop time of 21.206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.156 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.98 | 20.98 | 20.98 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.76 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548022 ave 548022 max 548022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548022 Ave neighs/atom = 137.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141322981267, Press = 1.27489290165501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1012000 -9095.8276 -9095.8276 -9269.3596 -9269.3596 335.70942 335.70942 95640.172 95640.172 -3072.5432 -3072.5432 1013000 -9100.8659 -9100.8659 -9271.9793 -9271.9793 331.03052 331.03052 95604.614 95604.614 -1036.3877 -1036.3877 Loop time of 21.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.562 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.249 | 21.249 | 21.249 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.75 Other | | 0.02042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547604 ave 547604 max 547604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547604 Ave neighs/atom = 136.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140143543721, Press = 1.26305947569481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1013000 -9100.8659 -9100.8659 -9271.9793 -9271.9793 331.03052 331.03052 95604.614 95604.614 -1036.3877 -1036.3877 1014000 -9098.2398 -9098.2398 -9269.6859 -9269.6859 331.67418 331.67418 95542.434 95542.434 781.23496 781.23496 Loop time of 21.462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.962 hours/ns, 46.594 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.236 | 21.236 | 21.236 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045401 | 0.045401 | 0.045401 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.75 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547902 ave 547902 max 547902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547902 Ave neighs/atom = 136.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140089442183, Press = 1.26079944782452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1014000 -9098.2398 -9098.2398 -9269.6859 -9269.6859 331.67418 331.67418 95542.434 95542.434 781.23496 781.23496 1015000 -9096.5855 -9096.5855 -9268.9378 -9268.9378 333.42716 333.42716 95608.109 95608.109 1825.1948 1825.1948 Loop time of 21.1449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.086 ns/day, 5.874 hours/ns, 47.293 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.919 | 20.919 | 20.919 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045805 | 0.045805 | 0.045805 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15991 | 0.15991 | 0.15991 | 0.0 | 0.76 Other | | 0.02025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548376 ave 548376 max 548376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548376 Ave neighs/atom = 137.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138230578315, Press = 1.30272962465262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1015000 -9096.5855 -9096.5855 -9268.9378 -9268.9378 333.42716 333.42716 95608.109 95608.109 1825.1948 1825.1948 1016000 -9103.0461 -9103.0461 -9274.8318 -9274.8318 332.33101 332.33101 95573.838 95573.838 1144.6235 1144.6235 Loop time of 21.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.908 hours/ns, 47.020 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045426 | 0.045426 | 0.045426 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.75 Other | | 0.02034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548018 ave 548018 max 548018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548018 Ave neighs/atom = 137.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136872492754, Press = 1.27906852791697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1016000 -9103.0461 -9103.0461 -9274.8318 -9274.8318 332.33101 332.33101 95573.838 95573.838 1144.6235 1144.6235 1017000 -9095.9711 -9095.9711 -9267.2366 -9267.2366 331.32482 331.32482 95581.059 95581.059 1817.1015 1817.1015 Loop time of 21.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.951 hours/ns, 46.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.197 | 21.197 | 21.197 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045802 | 0.045802 | 0.045802 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.76 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547944 ave 547944 max 547944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547944 Ave neighs/atom = 136.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13638783726, Press = 1.31280448023189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1017000 -9095.9711 -9095.9711 -9267.2366 -9267.2366 331.32482 331.32482 95581.059 95581.059 1817.1015 1817.1015 1018000 -9092.848 -9092.848 -9269.6584 -9269.6584 342.05166 342.05166 95423.063 95423.063 6621.6146 6621.6146 Loop time of 21.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.380 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.333 | 21.333 | 21.333 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045873 | 0.045873 | 0.045873 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.75 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548226 ave 548226 max 548226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548226 Ave neighs/atom = 137.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136558635276, Press = 1.2481585268704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1018000 -9092.848 -9092.848 -9269.6584 -9269.6584 342.05166 342.05166 95423.063 95423.063 6621.6146 6621.6146 1019000 -9100.2272 -9100.2272 -9269.6108 -9269.6108 327.68399 327.68399 95670.454 95670.454 71.642478 71.642478 Loop time of 21.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.903 | 20.903 | 20.903 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 0.21 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.16014 | 0.16014 | 0.16014 | 0.0 | 0.76 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548962 ave 548962 max 548962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548962 Ave neighs/atom = 137.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138517177445, Press = 1.28945901075431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1019000 -9100.2272 -9100.2272 -9269.6108 -9269.6108 327.68399 327.68399 95670.454 95670.454 71.642478 71.642478 1020000 -9094.9646 -9094.9646 -9269.9299 -9269.9299 338.48222 338.48222 95548.873 95548.873 -726.31778 -726.31778 Loop time of 21.3821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.768 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.155 | 21.155 | 21.155 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04555 | 0.04555 | 0.04555 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.75 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547632 ave 547632 max 547632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547632 Ave neighs/atom = 136.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139645915731, Press = 1.28672387568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1020000 -9094.9646 -9094.9646 -9269.9299 -9269.9299 338.48222 338.48222 95548.873 95548.873 -726.31778 -726.31778 1021000 -9102.2212 -9102.2212 -9275.4138 -9275.4138 335.05292 335.05292 95535.325 95535.325 2801.3975 2801.3975 Loop time of 21.4942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.020 ns/day, 5.971 hours/ns, 46.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.268 | 21.268 | 21.268 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045369 | 0.045369 | 0.045369 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16015 | 0.16015 | 0.16015 | 0.0 | 0.75 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548316 ave 548316 max 548316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548316 Ave neighs/atom = 137.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139876070613, Press = 1.25572920337192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1021000 -9102.2212 -9102.2212 -9275.4138 -9275.4138 335.05292 335.05292 95535.325 95535.325 2801.3975 2801.3975 1022000 -9095.7564 -9095.7564 -9268.191 -9268.191 333.58644 333.58644 95610.01 95610.01 175.25058 175.25058 Loop time of 21.4067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.036 ns/day, 5.946 hours/ns, 46.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.178 | 21.178 | 21.178 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.76 Other | | 0.02036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548466 ave 548466 max 548466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548466 Ave neighs/atom = 137.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140207028141, Press = 1.26239364327535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1022000 -9095.7564 -9095.7564 -9268.191 -9268.191 333.58644 333.58644 95610.01 95610.01 175.25058 175.25058 1023000 -9096.9132 -9096.9132 -9269.6888 -9269.6888 334.24621 334.24621 95650.395 95650.395 265.66872 265.66872 Loop time of 21.3512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.931 hours/ns, 46.836 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.125 | 21.125 | 21.125 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045271 | 0.045271 | 0.045271 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.75 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547748 ave 547748 max 547748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547748 Ave neighs/atom = 136.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138311905687, Press = 1.2738072329261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1023000 -9096.9132 -9096.9132 -9269.6888 -9269.6888 334.24621 334.24621 95650.395 95650.395 265.66872 265.66872 1024000 -9102.3233 -9102.3233 -9272.4542 -9272.4542 329.1297 329.1297 95611.707 95611.707 -2799.908 -2799.908 Loop time of 21.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.818 | 20.818 | 20.818 | 0.0 | 98.87 Neigh | 0.013919 | 0.013919 | 0.013919 | 0.0 | 0.07 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.76 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547746 ave 547746 max 547746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547746 Ave neighs/atom = 136.936 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137607074793, Press = 1.2141019019243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1024000 -9102.3233 -9102.3233 -9272.4542 -9272.4542 329.1297 329.1297 95611.707 95611.707 -2799.908 -2799.908 1025000 -9101.3722 -9101.3722 -9271.5773 -9271.5773 329.27329 329.27329 95631.997 95631.997 470.14555 470.14555 Loop time of 21.3445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.048 ns/day, 5.929 hours/ns, 46.851 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.119 | 21.119 | 21.119 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.75 Other | | 0.02009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547786 ave 547786 max 547786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547786 Ave neighs/atom = 136.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138794001473, Press = 1.23550637377909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1025000 -9101.3722 -9101.3722 -9271.5773 -9271.5773 329.27329 329.27329 95631.997 95631.997 470.14555 470.14555 1026000 -9090.4318 -9090.4318 -9265.2699 -9265.2699 338.23626 338.23626 95538.04 95538.04 1153.7468 1153.7468 Loop time of 21.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.896 hours/ns, 47.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.001 | 21.001 | 21.001 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045306 | 0.045306 | 0.045306 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.76 Other | | 0.02029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547718 ave 547718 max 547718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547718 Ave neighs/atom = 136.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140274542069, Press = 1.26711342220998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1026000 -9090.4318 -9090.4318 -9265.2699 -9265.2699 338.23626 338.23626 95538.04 95538.04 1153.7468 1153.7468 1027000 -9098.7884 -9098.7884 -9270.226 -9270.226 331.65752 331.65752 95601.66 95601.66 1466.3155 1466.3155 Loop time of 21.291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.064 | 21.064 | 21.064 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.76 Other | | 0.02042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548416 ave 548416 max 548416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548416 Ave neighs/atom = 137.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141758843012, Press = 1.26029869428652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1027000 -9098.7884 -9098.7884 -9270.226 -9270.226 331.65752 331.65752 95601.66 95601.66 1466.3155 1466.3155 1028000 -9092.7052 -9092.7052 -9268.2947 -9268.2947 339.68979 339.68979 95526.706 95526.706 1262.7238 1262.7238 Loop time of 21.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.276 | 21.276 | 21.276 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045589 | 0.045589 | 0.045589 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.75 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548006 ave 548006 max 548006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548006 Ave neighs/atom = 137.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141731187857, Press = 1.2682678317641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1028000 -9092.7052 -9092.7052 -9268.2947 -9268.2947 339.68979 339.68979 95526.706 95526.706 1262.7238 1262.7238 1029000 -9098.7025 -9098.7025 -9269.9818 -9269.9818 331.35146 331.35146 95598.015 95598.015 -743.04801 -743.04801 Loop time of 21.2997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045428 | 0.045428 | 0.045428 | 0.0 | 0.21 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16014 | 0.16014 | 0.16014 | 0.0 | 0.75 Other | | 0.02029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548408 ave 548408 max 548408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548408 Ave neighs/atom = 137.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142952626149, Press = 1.27892758744556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1029000 -9098.7025 -9098.7025 -9269.9818 -9269.9818 331.35146 331.35146 95598.015 95598.015 -743.04801 -743.04801 1030000 -9092.0754 -9092.0754 -9266.1479 -9266.1479 336.75503 336.75503 95693.536 95693.536 -3136.4587 -3136.4587 Loop time of 21.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.950 hours/ns, 46.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.195 | 21.195 | 21.195 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045562 | 0.045562 | 0.045562 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547708 ave 547708 max 547708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547708 Ave neighs/atom = 136.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144574349728, Press = 1.25858417629652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1030000 -9092.0754 -9092.0754 -9266.1479 -9266.1479 336.75503 336.75503 95693.536 95693.536 -3136.4587 -3136.4587 1031000 -9096.1185 -9096.1185 -9270.2823 -9270.2823 336.93169 336.93169 95512.062 95512.062 1063.0608 1063.0608 Loop time of 21.3349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045669 | 0.045669 | 0.045669 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.75 Other | | 0.02011 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547294 ave 547294 max 547294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547294 Ave neighs/atom = 136.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143971888463, Press = 1.2781972326944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1031000 -9096.1185 -9096.1185 -9270.2823 -9270.2823 336.93169 336.93169 95512.062 95512.062 1063.0608 1063.0608 1032000 -9100.1948 -9100.1948 -9271.4508 -9271.4508 331.30625 331.30625 95586.863 95586.863 -1843.5379 -1843.5379 Loop time of 21.4882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.969 hours/ns, 46.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045992 | 0.045992 | 0.045992 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548454 ave 548454 max 548454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548454 Ave neighs/atom = 137.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143728990016, Press = 1.25049819941965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1032000 -9100.1948 -9100.1948 -9271.4508 -9271.4508 331.30625 331.30625 95586.863 95586.863 -1843.5379 -1843.5379 1033000 -9096.8557 -9096.8557 -9270.6282 -9270.6282 336.17479 336.17479 95515.361 95515.361 2519.7644 2519.7644 Loop time of 21.3221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.923 hours/ns, 46.900 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045228 | 0.045228 | 0.045228 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.79 Other | | 0.02029 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547800 ave 547800 max 547800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547800 Ave neighs/atom = 136.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144414502628, Press = 1.26276428125299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1033000 -9096.8557 -9096.8557 -9270.6282 -9270.6282 336.17479 336.17479 95515.361 95515.361 2519.7644 2519.7644 1034000 -9095.9518 -9095.9518 -9267.8836 -9267.8836 332.61368 332.61368 95650.568 95650.568 525.08214 525.08214 Loop time of 21.4637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.025 ns/day, 5.962 hours/ns, 46.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.235 | 21.235 | 21.235 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045739 | 0.045739 | 0.045739 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.76 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548270 ave 548270 max 548270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548270 Ave neighs/atom = 137.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143595295931, Press = 1.26627029880558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1034000 -9095.9518 -9095.9518 -9267.8836 -9267.8836 332.61368 332.61368 95650.568 95650.568 525.08214 525.08214 1035000 -9104.0975 -9104.0975 -9276.4842 -9276.4842 333.49387 333.49387 95631.203 95631.203 -1624.1578 -1624.1578 Loop time of 21.4399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.956 hours/ns, 46.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.211 | 21.211 | 21.211 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046008 | 0.046008 | 0.046008 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 0.76 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547542 ave 547542 max 547542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547542 Ave neighs/atom = 136.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143232621621, Press = 1.25710552554488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1035000 -9104.0975 -9104.0975 -9276.4842 -9276.4842 333.49387 333.49387 95631.203 95631.203 -1624.1578 -1624.1578 1036000 -9096.6256 -9096.6256 -9269.4421 -9269.4421 334.32518 334.32518 95574.22 95574.22 2754.8457 2754.8457 Loop time of 21.3999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.944 hours/ns, 46.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.75 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547664 ave 547664 max 547664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547664 Ave neighs/atom = 136.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143007929068, Press = 1.28053577732463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1036000 -9096.6256 -9096.6256 -9269.4421 -9269.4421 334.32518 334.32518 95574.22 95574.22 2754.8457 2754.8457 1037000 -9099.3103 -9099.3103 -9267.9592 -9267.9592 326.2627 326.2627 95576.272 95576.272 -422.12811 -422.12811 Loop time of 21.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.053 ns/day, 5.921 hours/ns, 46.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045555 | 0.045555 | 0.045555 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.76 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547780 ave 547780 max 547780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547780 Ave neighs/atom = 136.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143652846233, Press = 1.26001678621106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1037000 -9099.3103 -9099.3103 -9267.9592 -9267.9592 326.2627 326.2627 95576.272 95576.272 -422.12811 -422.12811 1038000 -9093.2833 -9093.2833 -9269.4768 -9269.4768 340.85821 340.85821 95648.008 95648.008 747.24156 747.24156 Loop time of 21.5982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.000 ns/day, 6.000 hours/ns, 46.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.371 | 21.371 | 21.371 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045811 | 0.045811 | 0.045811 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.75 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548100 ave 548100 max 548100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548100 Ave neighs/atom = 137.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144980285076, Press = 1.26654928503307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1038000 -9093.2833 -9093.2833 -9269.4768 -9269.4768 340.85821 340.85821 95648.008 95648.008 747.24156 747.24156 1039000 -9099.3602 -9099.3602 -9268.1119 -9268.1119 326.46153 326.46153 95668.203 95668.203 -2009.6036 -2009.6036 Loop time of 21.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.034 ns/day, 5.950 hours/ns, 46.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.192 | 21.192 | 21.192 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045364 | 0.045364 | 0.045364 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.75 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547594 ave 547594 max 547594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547594 Ave neighs/atom = 136.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147173842812, Press = 1.26213642246585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1039000 -9099.3602 -9099.3602 -9268.1119 -9268.1119 326.46153 326.46153 95668.203 95668.203 -2009.6036 -2009.6036 1040000 -9092.9204 -9092.9204 -9271.1957 -9271.1957 344.88578 344.88578 95521.069 95521.069 2766.5414 2766.5414 Loop time of 21.3246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.923 hours/ns, 46.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.083 | 21.083 | 21.083 | 0.0 | 98.87 Neigh | 0.014232 | 0.014232 | 0.014232 | 0.0 | 0.07 Comm | 0.045566 | 0.045566 | 0.045566 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.76 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547852 ave 547852 max 547852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547852 Ave neighs/atom = 136.963 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148285653707, Press = 1.2685761719724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1040000 -9092.9204 -9092.9204 -9271.1957 -9271.1957 344.88578 344.88578 95521.069 95521.069 2766.5414 2766.5414 1041000 -9097.5203 -9097.5203 -9271.6914 -9271.6914 336.94582 336.94582 95569.836 95569.836 2451.0455 2451.0455 Loop time of 21.3266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.051 ns/day, 5.924 hours/ns, 46.890 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045703 | 0.045703 | 0.045703 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.75 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548282 ave 548282 max 548282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548282 Ave neighs/atom = 137.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147738340789, Press = 1.25043963143431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1041000 -9097.5203 -9097.5203 -9271.6914 -9271.6914 336.94582 336.94582 95569.836 95569.836 2451.0455 2451.0455 1042000 -9096.246 -9096.246 -9268.6792 -9268.6792 333.58389 333.58389 95569.385 95569.385 389.75324 389.75324 Loop time of 21.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.907 hours/ns, 47.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046236 | 0.046236 | 0.046236 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.76 Other | | 0.02025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548334 ave 548334 max 548334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548334 Ave neighs/atom = 137.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146741532369, Press = 1.26239941145827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1042000 -9096.246 -9096.246 -9268.6792 -9268.6792 333.58389 333.58389 95569.385 95569.385 389.75324 389.75324 1043000 -9092.5327 -9092.5327 -9266.7129 -9266.7129 336.96345 336.96345 95465.454 95465.454 2096.0941 2096.0941 Loop time of 21.1535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.876 hours/ns, 47.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.927 | 20.927 | 20.927 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045175 | 0.045175 | 0.045175 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.76 Other | | 0.02018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548100 ave 548100 max 548100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548100 Ave neighs/atom = 137.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146364674899, Press = 1.28465247383481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1043000 -9092.5327 -9092.5327 -9266.7129 -9266.7129 336.96345 336.96345 95465.454 95465.454 2096.0941 2096.0941 1044000 -9098.1339 -9098.1339 -9270.8546 -9270.8546 334.13988 334.13988 95599.046 95599.046 165.07821 165.07821 Loop time of 21.3776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.938 hours/ns, 46.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.15 | 21.15 | 21.15 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045505 | 0.045505 | 0.045505 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.76 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548784 ave 548784 max 548784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548784 Ave neighs/atom = 137.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147648215558, Press = 1.26916693322505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1044000 -9098.1339 -9098.1339 -9270.8546 -9270.8546 334.13988 334.13988 95599.046 95599.046 165.07821 165.07821 1045000 -9100.3616 -9100.3616 -9271.3103 -9271.3103 330.71171 330.71171 95551.084 95551.084 -1938.3699 -1938.3699 Loop time of 21.2182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.072 ns/day, 5.894 hours/ns, 47.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.993 | 20.993 | 20.993 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045265 | 0.045265 | 0.045265 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15951 | 0.15951 | 0.15951 | 0.0 | 0.75 Other | | 0.02007 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547794 ave 547794 max 547794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547794 Ave neighs/atom = 136.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148171569482, Press = 1.23491324435413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1045000 -9100.3616 -9100.3616 -9271.3103 -9271.3103 330.71171 330.71171 95551.084 95551.084 -1938.3699 -1938.3699 1046000 -9095.1186 -9095.1186 -9266.8201 -9266.8201 332.16825 332.16825 95617.946 95617.946 -2698.7025 -2698.7025 Loop time of 21.4639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.025 ns/day, 5.962 hours/ns, 46.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.236 | 21.236 | 21.236 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045629 | 0.045629 | 0.045629 | 0.0 | 0.21 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.75 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548094 ave 548094 max 548094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548094 Ave neighs/atom = 137.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147372981591, Press = 1.27145010548274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1046000 -9095.1186 -9095.1186 -9266.8201 -9266.8201 332.16825 332.16825 95617.946 95617.946 -2698.7025 -2698.7025 1047000 -9093.5863 -9093.5863 -9269.9525 -9269.9525 341.19235 341.19235 95547.651 95547.651 1971.038 1971.038 Loop time of 21.3942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.038 ns/day, 5.943 hours/ns, 46.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.167 | 21.167 | 21.167 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045141 | 0.045141 | 0.045141 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.76 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547600 ave 547600 max 547600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547600 Ave neighs/atom = 136.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146229419271, Press = 1.27747773964012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1047000 -9093.5863 -9093.5863 -9269.9525 -9269.9525 341.19235 341.19235 95547.651 95547.651 1971.038 1971.038 1048000 -9099.8204 -9099.8204 -9270.1856 -9270.1856 329.58297 329.58297 95603.828 95603.828 917.21695 917.21695 Loop time of 21.2675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.908 hours/ns, 47.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045201 | 0.045201 | 0.045201 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.75 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548460 ave 548460 max 548460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548460 Ave neighs/atom = 137.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147065398281, Press = 1.25037793521621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1048000 -9099.8204 -9099.8204 -9270.1856 -9270.1856 329.58297 329.58297 95603.828 95603.828 917.21695 917.21695 1049000 -9093.4706 -9093.4706 -9266.6978 -9266.6978 335.11979 335.11979 95543.395 95543.395 -333.35864 -333.35864 Loop time of 21.1782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.951 | 20.951 | 20.951 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0453 | 0.0453 | 0.0453 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.76 Other | | 0.0202 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547798 ave 547798 max 547798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547798 Ave neighs/atom = 136.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149101161655, Press = 1.25930023060195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1049000 -9093.4706 -9093.4706 -9266.6978 -9266.6978 335.11979 335.11979 95543.395 95543.395 -333.35864 -333.35864 1050000 -9100.9455 -9100.9455 -9272.3309 -9272.3309 331.55673 331.55673 95531.262 95531.262 -153.72507 -153.72507 Loop time of 21.414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.035 ns/day, 5.948 hours/ns, 46.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.187 | 21.187 | 21.187 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045576 | 0.045576 | 0.045576 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.75 Other | | 0.02041 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548326 ave 548326 max 548326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548326 Ave neighs/atom = 137.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149622695935, Press = 1.2650828303175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1050000 -9100.9455 -9100.9455 -9272.3309 -9272.3309 331.55673 331.55673 95531.262 95531.262 -153.72507 -153.72507 1051000 -9103.5452 -9103.5452 -9270.6381 -9270.6381 323.25247 323.25247 95594.749 95594.749 -2181.0096 -2181.0096 Loop time of 21.3697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.143 | 21.143 | 21.143 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045518 | 0.045518 | 0.045518 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.75 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548316 ave 548316 max 548316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548316 Ave neighs/atom = 137.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149860532931, Press = 1.28623707480779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1051000 -9103.5452 -9103.5452 -9270.6381 -9270.6381 323.25247 323.25247 95594.749 95594.749 -2181.0096 -2181.0096 1052000 -9097.9974 -9097.9974 -9273.0403 -9273.0403 338.63239 338.63239 95578.085 95578.085 30.361722 30.361722 Loop time of 21.488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.969 hours/ns, 46.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.245 | 21.245 | 21.245 | 0.0 | 98.87 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 0.07 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547494 ave 547494 max 547494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547494 Ave neighs/atom = 136.874 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147723321036, Press = 1.27169068768205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1052000 -9097.9974 -9097.9974 -9273.0403 -9273.0403 338.63239 338.63239 95578.085 95578.085 30.361722 30.361722 1053000 -9095.5551 -9095.5551 -9268.5218 -9268.5218 334.61586 334.61586 95613.073 95613.073 3480.7109 3480.7109 Loop time of 21.5262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.014 ns/day, 5.980 hours/ns, 46.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.282 | 21.282 | 21.282 | 0.0 | 98.87 Neigh | 0.016356 | 0.016356 | 0.016356 | 0.0 | 0.08 Comm | 0.045651 | 0.045651 | 0.045651 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.75 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548402 ave 548402 max 548402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548402 Ave neighs/atom = 137.101 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147476219014, Press = 1.25160384517504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1053000 -9095.5551 -9095.5551 -9268.5218 -9268.5218 334.61586 334.61586 95613.073 95613.073 3480.7109 3480.7109 1054000 -9098.6688 -9098.6688 -9269.9255 -9269.9255 331.30773 331.30773 95557.556 95557.556 1432.3792 1432.3792 Loop time of 21.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.133 | 21.133 | 21.133 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547766 ave 547766 max 547766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547766 Ave neighs/atom = 136.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146161796465, Press = 1.23344488601124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1054000 -9098.6688 -9098.6688 -9269.9255 -9269.9255 331.30773 331.30773 95557.556 95557.556 1432.3792 1432.3792 1055000 -9099.0415 -9099.0415 -9271.7638 -9271.7638 334.14306 334.14306 95533.059 95533.059 -2144.4344 -2144.4344 Loop time of 21.1176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.091 ns/day, 5.866 hours/ns, 47.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.893 | 20.893 | 20.893 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044904 | 0.044904 | 0.044904 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.76 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548238 ave 548238 max 548238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548238 Ave neighs/atom = 137.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147790326422, Press = 1.26932682169512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1055000 -9099.0415 -9099.0415 -9271.7638 -9271.7638 334.14306 334.14306 95533.059 95533.059 -2144.4344 -2144.4344 1056000 -9093.3651 -9093.3651 -9268.5928 -9268.5928 338.98976 338.98976 95619.156 95619.156 -247.80721 -247.80721 Loop time of 21.3124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.054 ns/day, 5.920 hours/ns, 46.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.087 | 21.087 | 21.087 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044997 | 0.044997 | 0.044997 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.75 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548214 ave 548214 max 548214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548214 Ave neighs/atom = 137.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148713243828, Press = 1.22817272971144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1056000 -9093.3651 -9093.3651 -9268.5928 -9268.5928 338.98976 338.98976 95619.156 95619.156 -247.80721 -247.80721 1057000 -9101.8826 -9101.8826 -9273.155 -9273.155 331.33819 331.33819 95648.947 95648.947 -4442.6336 -4442.6336 Loop time of 21.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.909 hours/ns, 47.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.046 | 21.046 | 21.046 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045206 | 0.045206 | 0.045206 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.76 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547798 ave 547798 max 547798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547798 Ave neighs/atom = 136.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149854180337, Press = 1.24233929298301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1057000 -9101.8826 -9101.8826 -9273.155 -9273.155 331.33819 331.33819 95648.947 95648.947 -4442.6336 -4442.6336 1058000 -9095.6417 -9095.6417 -9271.7906 -9271.7906 340.77203 340.77203 95574.466 95574.466 2637.8987 2637.8987 Loop time of 21.0493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.105 ns/day, 5.847 hours/ns, 47.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.824 | 20.824 | 20.824 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04528 | 0.04528 | 0.04528 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.76 Other | | 0.02 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547410 ave 547410 max 547410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547410 Ave neighs/atom = 136.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151681823909, Press = 1.24497611441207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1058000 -9095.6417 -9095.6417 -9271.7906 -9271.7906 340.77203 340.77203 95574.466 95574.466 2637.8987 2637.8987 1059000 -9096.5455 -9096.5455 -9270.5774 -9270.5774 336.67659 336.67659 95608.501 95608.501 2372.7631 2372.7631 Loop time of 21.308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.082 | 21.082 | 21.082 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045603 | 0.045603 | 0.045603 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.75 Other | | 0.02008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547902 ave 547902 max 547902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547902 Ave neighs/atom = 136.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152709750401, Press = 1.27496166699946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1059000 -9096.5455 -9096.5455 -9270.5774 -9270.5774 336.67659 336.67659 95608.501 95608.501 2372.7631 2372.7631 1060000 -9099.7178 -9099.7178 -9272.6506 -9272.6506 334.55023 334.55023 95564.693 95564.693 1189.9746 1189.9746 Loop time of 21.3337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.107 | 21.107 | 21.107 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045626 | 0.045626 | 0.045626 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.75 Other | | 0.02003 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547886 ave 547886 max 547886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547886 Ave neighs/atom = 136.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154118250271, Press = 1.24160882768829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1060000 -9099.7178 -9099.7178 -9272.6506 -9272.6506 334.55023 334.55023 95564.693 95564.693 1189.9746 1189.9746 1061000 -9094.9756 -9094.9756 -9267.4356 -9267.4356 333.63556 333.63556 95594.584 95594.584 -357.48381 -357.48381 Loop time of 21.4846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.021 ns/day, 5.968 hours/ns, 46.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.257 | 21.257 | 21.257 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045635 | 0.045635 | 0.045635 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.75 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548028 ave 548028 max 548028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548028 Ave neighs/atom = 137.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155080062399, Press = 1.24557293036812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1061000 -9094.9756 -9094.9756 -9267.4356 -9267.4356 333.63556 333.63556 95594.584 95594.584 -357.48381 -357.48381 1062000 -9099.1228 -9099.1228 -9268.8303 -9268.8303 328.31085 328.31085 95573.336 95573.336 2397.4828 2397.4828 Loop time of 21.3609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.934 hours/ns, 46.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.134 | 21.134 | 21.134 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045863 | 0.045863 | 0.045863 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.75 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547860 ave 547860 max 547860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547860 Ave neighs/atom = 136.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154898379883, Press = 1.22594911295508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1062000 -9099.1228 -9099.1228 -9268.8303 -9268.8303 328.31085 328.31085 95573.336 95573.336 2397.4828 2397.4828 1063000 -9099.927 -9099.927 -9267.9432 -9267.9432 325.03866 325.03866 95645.704 95645.704 -3744.6041 -3744.6041 Loop time of 21.4358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046047 | 0.046047 | 0.046047 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.76 Other | | 0.02053 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548174 ave 548174 max 548174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548174 Ave neighs/atom = 137.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155322627072, Press = 1.23073869503917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1063000 -9099.927 -9099.927 -9267.9432 -9267.9432 325.03866 325.03866 95645.704 95645.704 -3744.6041 -3744.6041 1064000 -9096.7171 -9096.7171 -9272.2586 -9272.2586 339.5968 339.5968 95580.835 95580.835 -113.20489 -113.20489 Loop time of 21.4257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.952 hours/ns, 46.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.198 | 21.198 | 21.198 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045677 | 0.045677 | 0.045677 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.75 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547566 ave 547566 max 547566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547566 Ave neighs/atom = 136.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154421657506, Press = 1.24738813675705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1064000 -9096.7171 -9096.7171 -9272.2586 -9272.2586 339.5968 339.5968 95580.835 95580.835 -113.20489 -113.20489 1065000 -9100.2134 -9100.2134 -9272.9676 -9272.9676 334.20474 334.20474 95569.636 95569.636 1345.286 1345.286 Loop time of 21.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.944 hours/ns, 46.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.173 | 21.173 | 21.173 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045174 | 0.045174 | 0.045174 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.75 Other | | 0.02041 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547802 ave 547802 max 547802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547802 Ave neighs/atom = 136.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153503987424, Press = 1.25560718325296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1065000 -9100.2134 -9100.2134 -9272.9676 -9272.9676 334.20474 334.20474 95569.636 95569.636 1345.286 1345.286 1066000 -9093.1377 -9093.1377 -9265.5916 -9265.5916 333.62376 333.62376 95602.593 95602.593 107.82193 107.82193 Loop time of 21.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.656 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.206 | 21.206 | 21.206 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046006 | 0.046006 | 0.046006 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.75 Other | | 0.02038 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548102 ave 548102 max 548102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548102 Ave neighs/atom = 137.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154470432123, Press = 1.23391999520963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1066000 -9093.1377 -9093.1377 -9265.5916 -9265.5916 333.62376 333.62376 95602.593 95602.593 107.82193 107.82193 1067000 -9101.2431 -9101.2431 -9270.7197 -9270.7197 327.86388 327.86388 95599.89 95599.89 3166.7997 3166.7997 Loop time of 21.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.012 | 21.012 | 21.012 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045448 | 0.045448 | 0.045448 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.76 Other | | 0.02024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547638 ave 547638 max 547638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547638 Ave neighs/atom = 136.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15638876668, Press = 1.23336586652876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1067000 -9101.2431 -9101.2431 -9270.7197 -9270.7197 327.86388 327.86388 95599.89 95599.89 3166.7997 3166.7997 1068000 -9097.0046 -9097.0046 -9271.7375 -9271.7375 338.03258 338.03258 95665.384 95665.384 400.91142 400.91142 Loop time of 21.3786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.152 | 21.152 | 21.152 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045589 | 0.045589 | 0.045589 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.75 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547782 ave 547782 max 547782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547782 Ave neighs/atom = 136.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15629319865, Press = 1.18906417728513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1068000 -9097.0046 -9097.0046 -9271.7375 -9271.7375 338.03258 338.03258 95665.384 95665.384 400.91142 400.91142 1069000 -9098.2897 -9098.2897 -9271.8597 -9271.8597 335.78285 335.78285 95578.796 95578.796 2676.5525 2676.5525 Loop time of 21.6164 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.261 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.367 | 21.367 | 21.367 | 0.0 | 98.84 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.09 Comm | 0.047349 | 0.047349 | 0.047349 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548556 ave 548556 max 548556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548556 Ave neighs/atom = 137.139 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155721157174, Press = 1.21929031666376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1069000 -9098.2897 -9098.2897 -9271.8597 -9271.8597 335.78285 335.78285 95578.796 95578.796 2676.5525 2676.5525 1070000 -9098.757 -9098.757 -9270.3121 -9270.3121 331.88498 331.88498 95558.134 95558.134 -408.19794 -408.19794 Loop time of 21.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.077 ns/day, 5.886 hours/ns, 47.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.965 | 20.965 | 20.965 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 0.76 Other | | 0.01986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548052 ave 548052 max 548052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548052 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154758389283, Press = 1.22824829305429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1070000 -9098.757 -9098.757 -9270.3121 -9270.3121 331.88498 331.88498 95558.134 95558.134 -408.19794 -408.19794 1071000 -9092.7974 -9092.7974 -9267.0137 -9267.0137 337.03331 337.03331 95540.709 95540.709 1822.4118 1822.4118 Loop time of 21.3644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.044 ns/day, 5.935 hours/ns, 46.807 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.137 | 21.137 | 21.137 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045436 | 0.045436 | 0.045436 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.76 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547770 ave 547770 max 547770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547770 Ave neighs/atom = 136.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156747248227, Press = 1.20457141492914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1071000 -9092.7974 -9092.7974 -9267.0137 -9267.0137 337.03331 337.03331 95540.709 95540.709 1822.4118 1822.4118 1072000 -9098.5768 -9098.5768 -9267.7977 -9267.7977 327.36921 327.36921 95614.243 95614.243 -2545.5325 -2545.5325 Loop time of 21.5101 on 1 procs for 1000 steps with 4000 atoms Performance: 4.017 ns/day, 5.975 hours/ns, 46.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.282 | 21.282 | 21.282 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045822 | 0.045822 | 0.045822 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548330 ave 548330 max 548330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548330 Ave neighs/atom = 137.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158395040803, Press = 1.23404859869891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1072000 -9098.5768 -9098.5768 -9267.7977 -9267.7977 327.36921 327.36921 95614.243 95614.243 -2545.5325 -2545.5325 1073000 -9094.1148 -9094.1148 -9267.5935 -9267.5935 335.60623 335.60623 95487.232 95487.232 482.34593 482.34593 Loop time of 21.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.071 ns/day, 5.896 hours/ns, 47.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.999 | 20.999 | 20.999 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045336 | 0.045336 | 0.045336 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.76 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547946 ave 547946 max 547946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547946 Ave neighs/atom = 136.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158408255395, Press = 1.21776145199035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1073000 -9094.1148 -9094.1148 -9267.5935 -9267.5935 335.60623 335.60623 95487.232 95487.232 482.34593 482.34593 1074000 -9095.0427 -9095.0427 -9267.5718 -9267.5718 333.76933 333.76933 95627.891 95627.891 102.16168 102.16168 Loop time of 21.6269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.995 ns/day, 6.007 hours/ns, 46.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.399 | 21.399 | 21.399 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045739 | 0.045739 | 0.045739 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.75 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548490 ave 548490 max 548490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548490 Ave neighs/atom = 137.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161134653296, Press = 1.23648611619663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1074000 -9095.0427 -9095.0427 -9267.5718 -9267.5718 333.76933 333.76933 95627.891 95627.891 102.16168 102.16168 1075000 -9099.2724 -9099.2724 -9269.1254 -9269.1254 328.59204 328.59204 95570.817 95570.817 1772.9339 1772.9339 Loop time of 21.4592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046274 | 0.046274 | 0.046274 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.75 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547772 ave 547772 max 547772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547772 Ave neighs/atom = 136.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161252400825, Press = 1.21353210893448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1075000 -9099.2724 -9099.2724 -9269.1254 -9269.1254 328.59204 328.59204 95570.817 95570.817 1772.9339 1772.9339 1076000 -9095.9068 -9095.9068 -9269.0459 -9269.0459 334.94933 334.94933 95567.039 95567.039 2424.7952 2424.7952 Loop time of 21.4575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.604 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.231 | 21.231 | 21.231 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045373 | 0.045373 | 0.045373 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547964 ave 547964 max 547964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547964 Ave neighs/atom = 136.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163256551328, Press = 1.2445785427283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1076000 -9095.9068 -9095.9068 -9269.0459 -9269.0459 334.94933 334.94933 95567.039 95567.039 2424.7952 2424.7952 1077000 -9098.9408 -9098.9408 -9272.2338 -9272.2338 335.24707 335.24707 95603.143 95603.143 133.78572 133.78572 Loop time of 21.464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.025 ns/day, 5.962 hours/ns, 46.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.237 | 21.237 | 21.237 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045598 | 0.045598 | 0.045598 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.75 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548166 ave 548166 max 548166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548166 Ave neighs/atom = 137.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163336594904, Press = 1.24966469870248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1077000 -9098.9408 -9098.9408 -9272.2338 -9272.2338 335.24707 335.24707 95603.143 95603.143 133.78572 133.78572 1078000 -9095.8408 -9095.8408 -9267.2138 -9267.2138 331.53273 331.53273 95633.938 95633.938 -1099.4128 -1099.4128 Loop time of 21.2396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.014 | 21.014 | 21.014 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044973 | 0.044973 | 0.044973 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.75 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547966 ave 547966 max 547966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547966 Ave neighs/atom = 136.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164316714809, Press = 1.2285223404688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1078000 -9095.8408 -9095.8408 -9267.2138 -9267.2138 331.53273 331.53273 95633.938 95633.938 -1099.4128 -1099.4128 1079000 -9092.8399 -9092.8399 -9267.2989 -9267.2989 337.50274 337.50274 95658.426 95658.426 -1384.8424 -1384.8424 Loop time of 21.4091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.036 ns/day, 5.947 hours/ns, 46.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.183 | 21.183 | 21.183 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045298 | 0.045298 | 0.045298 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.75 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547782 ave 547782 max 547782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547782 Ave neighs/atom = 136.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164228820218, Press = 1.20471570706083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1079000 -9092.8399 -9092.8399 -9267.2989 -9267.2989 337.50274 337.50274 95658.426 95658.426 -1384.8424 -1384.8424 1080000 -9100.0451 -9100.0451 -9269.4721 -9269.4721 327.76801 327.76801 95676.784 95676.784 -2344.9914 -2344.9914 Loop time of 21.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.153 | 21.153 | 21.153 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045604 | 0.045604 | 0.045604 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.76 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547316 ave 547316 max 547316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547316 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164810431681, Press = 1.20997845011179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1080000 -9100.0451 -9100.0451 -9269.4721 -9269.4721 327.76801 327.76801 95676.784 95676.784 -2344.9914 -2344.9914 1081000 -9096.9182 -9096.9182 -9273.6986 -9273.6986 341.9937 341.9937 95611.224 95611.224 880.57353 880.57353 Loop time of 21.4777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.251 | 21.251 | 21.251 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045331 | 0.045331 | 0.045331 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.75 Other | | 0.02046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547444 ave 547444 max 547444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547444 Ave neighs/atom = 136.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166596836138, Press = 1.22278184534966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1081000 -9096.9182 -9096.9182 -9273.6986 -9273.6986 341.9937 341.9937 95611.224 95611.224 880.57353 880.57353 1082000 -9094.095 -9094.095 -9266.8878 -9266.8878 334.27938 334.27938 95566.765 95566.765 2001.1571 2001.1571 Loop time of 21.3974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.038 ns/day, 5.944 hours/ns, 46.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.171 | 21.171 | 21.171 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045307 | 0.045307 | 0.045307 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.75 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547698 ave 547698 max 547698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547698 Ave neighs/atom = 136.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167354706963, Press = 1.2548801401987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1082000 -9094.095 -9094.095 -9266.8878 -9266.8878 334.27938 334.27938 95566.765 95566.765 2001.1571 2001.1571 1083000 -9099.7835 -9099.7835 -9269.2006 -9269.2006 327.74876 327.74876 95680.125 95680.125 -1055.8349 -1055.8349 Loop time of 21.5343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.75 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548136 ave 548136 max 548136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548136 Ave neighs/atom = 137.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168830039225, Press = 1.19636785898847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1083000 -9099.7835 -9099.7835 -9269.2006 -9269.2006 327.74876 327.74876 95680.125 95680.125 -1055.8349 -1055.8349 1084000 -9088.0924 -9088.0924 -9262.556 -9262.556 337.51176 337.51176 95553.521 95553.521 673.36636 673.36636 Loop time of 21.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.315 | 21.315 | 21.315 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045964 | 0.045964 | 0.045964 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 0.76 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547550 ave 547550 max 547550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547550 Ave neighs/atom = 136.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.169651450674, Press = 1.17609543176124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1084000 -9088.0924 -9088.0924 -9262.556 -9262.556 337.51176 337.51176 95553.521 95553.521 673.36636 673.36636 1085000 -9100.0238 -9100.0238 -9272.4302 -9272.4302 333.53186 333.53186 95638.536 95638.536 1780.3676 1780.3676 Loop time of 21.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.953 hours/ns, 46.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.203 | 21.203 | 21.203 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.75 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548190 ave 548190 max 548190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548190 Ave neighs/atom = 137.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171108404221, Press = 1.2135706475161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1085000 -9100.0238 -9100.0238 -9272.4302 -9272.4302 333.53186 333.53186 95638.536 95638.536 1780.3676 1780.3676 1086000 -9095.397 -9095.397 -9268.0148 -9268.0148 333.94089 333.94089 95506.582 95506.582 2614.2696 2614.2696 Loop time of 21.234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.069 ns/day, 5.898 hours/ns, 47.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.008 | 21.008 | 21.008 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045249 | 0.045249 | 0.045249 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.75 Other | | 0.02035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547854 ave 547854 max 547854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547854 Ave neighs/atom = 136.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172478620591, Press = 1.2028015219792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1086000 -9095.397 -9095.397 -9268.0148 -9268.0148 333.94089 333.94089 95506.582 95506.582 2614.2696 2614.2696 1087000 -9095.3892 -9095.3892 -9268.5384 -9268.5384 334.96871 334.96871 95699.154 95699.154 -1627.6502 -1627.6502 Loop time of 21.5875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.357 | 21.357 | 21.357 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046506 | 0.046506 | 0.046506 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.76 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548438 ave 548438 max 548438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548438 Ave neighs/atom = 137.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175202770664, Press = 1.19198685009364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1087000 -9095.3892 -9095.3892 -9268.5384 -9268.5384 334.96871 334.96871 95699.154 95699.154 -1627.6502 -1627.6502 1088000 -9100.5541 -9100.5541 -9273.749 -9273.749 335.05732 335.05732 95590.51 95590.51 -1024.6852 -1024.6852 Loop time of 21.4967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.019 ns/day, 5.971 hours/ns, 46.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.25 | 21.25 | 21.25 | 0.0 | 98.85 Neigh | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.09 Comm | 0.045724 | 0.045724 | 0.045724 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.76 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548630 ave 548630 max 548630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548630 Ave neighs/atom = 137.157 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174814285564, Press = 1.17977391547641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1088000 -9100.5541 -9100.5541 -9273.749 -9273.749 335.05732 335.05732 95590.51 95590.51 -1024.6852 -1024.6852 1089000 -9098.2735 -9098.2735 -9269.9687 -9269.9687 332.15619 332.15619 95614.227 95614.227 -333.69084 -333.69084 Loop time of 21.2081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.979 | 20.979 | 20.979 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048509 | 0.048509 | 0.048509 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.76 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547886 ave 547886 max 547886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547886 Ave neighs/atom = 136.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175018721829, Press = 1.19715498883968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1089000 -9098.2735 -9098.2735 -9269.9687 -9269.9687 332.15619 332.15619 95614.227 95614.227 -333.69084 -333.69084 1090000 -9100.1993 -9100.1993 -9270.5072 -9270.5072 329.47213 329.47213 95590.069 95590.069 -190.00452 -190.00452 Loop time of 20.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.179 ns/day, 5.743 hours/ns, 48.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.451 | 20.451 | 20.451 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.76 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547964 ave 547964 max 547964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547964 Ave neighs/atom = 136.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173598688802, Press = 1.20580986526536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1090000 -9100.1993 -9100.1993 -9270.5072 -9270.5072 329.47213 329.47213 95590.069 95590.069 -190.00452 -190.00452 1091000 -9093.504 -9093.504 -9269.7358 -9269.7358 340.93248 340.93248 95676.444 95676.444 -163.00788 -163.00788 Loop time of 20.4195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.18 | 20.18 | 20.18 | 0.0 | 98.83 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.09 Comm | 0.044634 | 0.044634 | 0.044634 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.77 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547704 ave 547704 max 547704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547704 Ave neighs/atom = 136.926 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172942605205, Press = 1.22854722027261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1091000 -9093.504 -9093.504 -9269.7358 -9269.7358 340.93248 340.93248 95676.444 95676.444 -163.00788 -163.00788 1092000 -9100.1446 -9100.1446 -9273.5971 -9273.5971 335.55565 335.55565 95563.48 95563.48 1298.6887 1298.6887 Loop time of 20.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.363 | 20.363 | 20.363 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044634 | 0.044634 | 0.044634 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.77 Other | | 0.01995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547332 ave 547332 max 547332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547332 Ave neighs/atom = 136.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175067814736, Press = 1.21078130555933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1092000 -9100.1446 -9100.1446 -9273.5971 -9273.5971 335.55565 335.55565 95563.48 95563.48 1298.6887 1298.6887 1093000 -9096.4207 -9096.4207 -9270.7228 -9270.7228 337.19908 337.19908 95613.817 95613.817 2108.3234 2108.3234 Loop time of 20.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.205 ns/day, 5.708 hours/ns, 48.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.308 | 20.308 | 20.308 | 0.0 | 98.83 Neigh | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.09 Comm | 0.044561 | 0.044561 | 0.044561 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.76 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547742 ave 547742 max 547742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547742 Ave neighs/atom = 136.935 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174586468247, Press = 1.21081481685664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1093000 -9096.4207 -9096.4207 -9270.7228 -9270.7228 337.19908 337.19908 95613.817 95613.817 2108.3234 2108.3234 1094000 -9099.0492 -9099.0492 -9271.6194 -9271.6194 333.84875 333.84875 95628.339 95628.339 -1561.6117 -1561.6117 Loop time of 20.8207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.784 hours/ns, 48.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.579 | 20.579 | 20.579 | 0.0 | 98.84 Neigh | 0.016628 | 0.016628 | 0.016628 | 0.0 | 0.08 Comm | 0.044858 | 0.044858 | 0.044858 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.77 Other | | 0.01979 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548432 ave 548432 max 548432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548432 Ave neighs/atom = 137.108 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174417628839, Press = 1.20042951404199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1094000 -9099.0492 -9099.0492 -9271.6194 -9271.6194 333.84875 333.84875 95628.339 95628.339 -1561.6117 -1561.6117 1095000 -9098.5084 -9098.5084 -9271.9198 -9271.9198 335.47618 335.47618 95552.414 95552.414 -825.08489 -825.08489 Loop time of 20.863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.141 ns/day, 5.795 hours/ns, 47.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.64 | 20.64 | 20.64 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04496 | 0.04496 | 0.04496 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.76 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547746 ave 547746 max 547746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547746 Ave neighs/atom = 136.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174619798334, Press = 1.19782415062638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1095000 -9098.5084 -9098.5084 -9271.9198 -9271.9198 335.47618 335.47618 95552.414 95552.414 -825.08489 -825.08489 1096000 -9099.0639 -9099.0639 -9269.3457 -9269.3457 329.42158 329.42158 95601.523 95601.523 -1336.1272 -1336.1272 Loop time of 20.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.172 ns/day, 5.752 hours/ns, 48.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.484 | 20.484 | 20.484 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044901 | 0.044901 | 0.044901 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.158 | 0.158 | 0.158 | 0.0 | 0.76 Other | | 0.02003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547996 ave 547996 max 547996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547996 Ave neighs/atom = 136.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.174014602174, Press = 1.1990975998741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1096000 -9099.0639 -9099.0639 -9269.3457 -9269.3457 329.42158 329.42158 95601.523 95601.523 -1336.1272 -1336.1272 1097000 -9092.2638 -9092.2638 -9265.698 -9265.698 335.52031 335.52031 95642.081 95642.081 -2876.9251 -2876.9251 Loop time of 20.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.668 hours/ns, 49.005 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.172 | 20.172 | 20.172 | 0.0 | 98.85 Neigh | 0.01314 | 0.01314 | 0.01314 | 0.0 | 0.06 Comm | 0.044334 | 0.044334 | 0.044334 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15666 | 0.15666 | 0.15666 | 0.0 | 0.77 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547626 ave 547626 max 547626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547626 Ave neighs/atom = 136.906 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176789625588, Press = 1.17861064255594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1097000 -9092.2638 -9092.2638 -9265.698 -9265.698 335.52031 335.52031 95642.081 95642.081 -2876.9251 -2876.9251 1098000 -9101.3495 -9101.3495 -9272.9751 -9272.9751 332.0213 332.0213 95562.548 95562.548 2306.0966 2306.0966 Loop time of 20.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.715 hours/ns, 48.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.333 | 20.333 | 20.333 | 0.0 | 98.83 Neigh | 0.018624 | 0.018624 | 0.018624 | 0.0 | 0.09 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.77 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548374 ave 548374 max 548374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548374 Ave neighs/atom = 137.094 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177158104835, Press = 1.19415678805717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1098000 -9101.3495 -9101.3495 -9272.9751 -9272.9751 332.0213 332.0213 95562.548 95562.548 2306.0966 2306.0966 1099000 -9093.8253 -9093.8253 -9267.0637 -9267.0637 335.14154 335.14154 95505.614 95505.614 2789.6406 2789.6406 Loop time of 20.4546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.682 hours/ns, 48.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.233 | 20.233 | 20.233 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044281 | 0.044281 | 0.044281 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.77 Other | | 0.01975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547836 ave 547836 max 547836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547836 Ave neighs/atom = 136.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178694676357, Press = 1.19847521723027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1099000 -9093.8253 -9093.8253 -9267.0637 -9267.0637 335.14154 335.14154 95505.614 95505.614 2789.6406 2789.6406 1100000 -9100.5176 -9100.5176 -9272.2845 -9272.2845 332.29476 332.29476 95597.532 95597.532 -2771.5408 -2771.5408 Loop time of 20.4791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.219 ns/day, 5.689 hours/ns, 48.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.239 | 20.239 | 20.239 | 0.0 | 98.83 Neigh | 0.018408 | 0.018408 | 0.018408 | 0.0 | 0.09 Comm | 0.044794 | 0.044794 | 0.044794 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.77 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547652 ave 547652 max 547652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547652 Ave neighs/atom = 136.913 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177984775658, Press = 1.1782953720778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1100000 -9100.5176 -9100.5176 -9272.2845 -9272.2845 332.29476 332.29476 95597.532 95597.532 -2771.5408 -2771.5408 1101000 -9102.9147 -9102.9147 -9274.5798 -9274.5798 332.0978 332.0978 95532.697 95532.697 3510.4895 3510.4895 Loop time of 20.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.651 hours/ns, 49.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.123 | 20.123 | 20.123 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044298 | 0.044298 | 0.044298 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547752 ave 547752 max 547752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547752 Ave neighs/atom = 136.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176966988857, Press = 1.19785859316204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1101000 -9102.9147 -9102.9147 -9274.5798 -9274.5798 332.0978 332.0978 95532.697 95532.697 3510.4895 3510.4895 1102000 -9096.5437 -9096.5437 -9270.3947 -9270.3947 336.32644 336.32644 95513.914 95513.914 2199.4954 2199.4954 Loop time of 20.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.345 | 20.345 | 20.345 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047174 | 0.047174 | 0.047174 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.77 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548388 ave 548388 max 548388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548388 Ave neighs/atom = 137.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175664483171, Press = 1.18711918612029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1102000 -9096.5437 -9096.5437 -9270.3947 -9270.3947 336.32644 336.32644 95513.914 95513.914 2199.4954 2199.4954 1103000 -9098.1984 -9098.1984 -9270.7691 -9270.7691 333.84969 333.84969 95565.987 95565.987 -1066.2586 -1066.2586 Loop time of 20.7845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.157 ns/day, 5.773 hours/ns, 48.113 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.561 | 20.561 | 20.561 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044947 | 0.044947 | 0.044947 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.76 Other | | 0.01976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548216 ave 548216 max 548216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548216 Ave neighs/atom = 137.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175702156672, Press = 1.18167020788264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1103000 -9098.1984 -9098.1984 -9270.7691 -9270.7691 333.84969 333.84969 95565.987 95565.987 -1066.2586 -1066.2586 1104000 -9099.5655 -9099.5655 -9272.8458 -9272.8458 335.22258 335.22258 95515.798 95515.798 -119.10027 -119.10027 Loop time of 20.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.172 ns/day, 5.753 hours/ns, 48.282 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.49 | 20.49 | 20.49 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15745 | 0.15745 | 0.15745 | 0.0 | 0.76 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547882 ave 547882 max 547882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547882 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177625700854, Press = 1.18256653460671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1104000 -9099.5655 -9099.5655 -9272.8458 -9272.8458 335.22258 335.22258 95515.798 95515.798 -119.10027 -119.10027 1105000 -9097.735 -9097.735 -9270.531 -9270.531 334.28556 334.28556 95673.201 95673.201 -2228.4485 -2228.4485 Loop time of 20.8054 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.566 | 20.566 | 20.566 | 0.0 | 98.85 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.08 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.76 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548164 ave 548164 max 548164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548164 Ave neighs/atom = 137.041 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177826052804, Press = 1.18961727025535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1105000 -9097.735 -9097.735 -9270.531 -9270.531 334.28556 334.28556 95673.201 95673.201 -2228.4485 -2228.4485 1106000 -9095.6517 -9095.6517 -9269.3054 -9269.3054 335.94497 335.94497 95650.436 95650.436 44.379122 44.379122 Loop time of 20.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.967 | 19.967 | 19.967 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044294 | 0.044294 | 0.044294 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547348 ave 547348 max 547348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547348 Ave neighs/atom = 136.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180326265509, Press = 1.21224463551645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1106000 -9095.6517 -9095.6517 -9269.3054 -9269.3054 335.94497 335.94497 95650.436 95650.436 44.379122 44.379122 1107000 -9102.3224 -9102.3224 -9274.1824 -9274.1824 332.4747 332.4747 95652.484 95652.484 -1322.7879 -1322.7879 Loop time of 20.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.784 hours/ns, 48.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.598 | 20.598 | 20.598 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044855 | 0.044855 | 0.044855 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.76 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547510 ave 547510 max 547510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547510 Ave neighs/atom = 136.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179328203152, Press = 1.1721299183494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1107000 -9102.3224 -9102.3224 -9274.1824 -9274.1824 332.4747 332.4747 95652.484 95652.484 -1322.7879 -1322.7879 1108000 -9097.4958 -9097.4958 -9269.6251 -9269.6251 332.99585 332.99585 95612.577 95612.577 -2137.4354 -2137.4354 Loop time of 20.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.58 | 20.58 | 20.58 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.76 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547482 ave 547482 max 547482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547482 Ave neighs/atom = 136.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17746843925, Press = 1.1672414830279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1108000 -9097.4958 -9097.4958 -9269.6251 -9269.6251 332.99585 332.99585 95612.577 95612.577 -2137.4354 -2137.4354 1109000 -9093.5996 -9093.5996 -9268.433 -9268.433 338.22708 338.22708 95522.485 95522.485 1664.2649 1664.2649 Loop time of 19.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.595 | 19.595 | 19.595 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 0.22 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547840 ave 547840 max 547840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547840 Ave neighs/atom = 136.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177864390966, Press = 1.19535912342105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1109000 -9093.5996 -9093.5996 -9268.433 -9268.433 338.22708 338.22708 95522.485 95522.485 1664.2649 1664.2649 1110000 -9099.3866 -9099.3866 -9271.9075 -9271.9075 333.75347 333.75347 95573.794 95573.794 -3574.4004 -3574.4004 Loop time of 19.5387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.322 | 19.322 | 19.322 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043633 | 0.043633 | 0.043633 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548194 ave 548194 max 548194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548194 Ave neighs/atom = 137.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.179102139212, Press = 1.14595228339698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1110000 -9099.3866 -9099.3866 -9271.9075 -9271.9075 333.75347 333.75347 95573.794 95573.794 -3574.4004 -3574.4004 1111000 -9098.8306 -9098.8306 -9274.3086 -9274.3086 339.47423 339.47423 95540.391 95540.391 1126.6819 1126.6819 Loop time of 19.5695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.34 | 19.34 | 19.34 | 0.0 | 98.83 Neigh | 0.013235 | 0.013235 | 0.013235 | 0.0 | 0.07 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547872 ave 547872 max 547872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547872 Ave neighs/atom = 136.968 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178438485153, Press = 1.17103777248583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1111000 -9098.8306 -9098.8306 -9274.3086 -9274.3086 339.47423 339.47423 95540.391 95540.391 1126.6819 1126.6819 1112000 -9100.5823 -9100.5823 -9268.8539 -9268.8539 325.53268 325.53268 95563.418 95563.418 -2391.9534 -2391.9534 Loop time of 19.619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.403 | 19.403 | 19.403 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548214 ave 548214 max 548214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548214 Ave neighs/atom = 137.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17866545465, Press = 1.19866252721046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1112000 -9100.5823 -9100.5823 -9268.8539 -9268.8539 325.53268 325.53268 95563.418 95563.418 -2391.9534 -2391.9534 1113000 -9097.471 -9097.471 -9267.9306 -9267.9306 329.76557 329.76557 95528.521 95528.521 517.78548 517.78548 Loop time of 19.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043246 | 0.043246 | 0.043246 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548106 ave 548106 max 548106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548106 Ave neighs/atom = 137.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180306342637, Press = 1.18800944133816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1113000 -9097.471 -9097.471 -9267.9306 -9267.9306 329.76557 329.76557 95528.521 95528.521 517.78548 517.78548 1114000 -9098.6916 -9098.6916 -9274.8723 -9274.8723 340.83359 340.83359 95650.775 95650.775 -1816.4763 -1816.4763 Loop time of 19.2934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043026 | 0.043026 | 0.043026 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548510 ave 548510 max 548510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548510 Ave neighs/atom = 137.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180725007249, Press = 1.18796358825726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1114000 -9098.6916 -9098.6916 -9274.8723 -9274.8723 340.83359 340.83359 95650.775 95650.775 -1816.4763 -1816.4763 1115000 -9093.9809 -9093.9809 -9268.4442 -9268.4442 337.51101 337.51101 95611.718 95611.718 -111.87683 -111.87683 Loop time of 19.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.678 | 19.678 | 19.678 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043886 | 0.043886 | 0.043886 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.78 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547732 ave 547732 max 547732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547732 Ave neighs/atom = 136.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182041425292, Press = 1.15480041118866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1115000 -9093.9809 -9093.9809 -9268.4442 -9268.4442 337.51101 337.51101 95611.718 95611.718 -111.87683 -111.87683 1116000 -9098.8667 -9098.8667 -9272.1989 -9272.1989 335.32274 335.32274 95664.662 95664.662 2568.1183 2568.1183 Loop time of 19.2492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.035 | 19.035 | 19.035 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042963 | 0.042963 | 0.042963 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547858 ave 547858 max 547858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547858 Ave neighs/atom = 136.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181741515627, Press = 1.18559951003696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1116000 -9098.8667 -9098.8667 -9272.1989 -9272.1989 335.32274 335.32274 95664.662 95664.662 2568.1183 2568.1183 1117000 -9104.0023 -9104.0023 -9273.8257 -9273.8257 328.53501 328.53501 95589.652 95589.652 -3156.817 -3156.817 Loop time of 19.819 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.505 hours/ns, 50.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.6 | 19.6 | 19.6 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043635 | 0.043635 | 0.043635 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.79 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547602 ave 547602 max 547602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547602 Ave neighs/atom = 136.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18171192852, Press = 1.17769893541133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1117000 -9104.0023 -9104.0023 -9273.8257 -9273.8257 328.53501 328.53501 95589.652 95589.652 -3156.817 -3156.817 1118000 -9100.1192 -9100.1192 -9269.1809 -9269.1809 327.06123 327.06123 95554.034 95554.034 3579.1427 3579.1427 Loop time of 19.6 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.384 | 19.384 | 19.384 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548084 ave 548084 max 548084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548084 Ave neighs/atom = 137.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.180824181794, Press = 1.18193567729943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1118000 -9100.1192 -9100.1192 -9269.1809 -9269.1809 327.06123 327.06123 95554.034 95554.034 3579.1427 3579.1427 1119000 -9098.3577 -9098.3577 -9269.6449 -9269.6449 331.36676 331.36676 95513.952 95513.952 -541.01427 -541.01427 Loop time of 19.729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.84 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 0.07 Comm | 0.04368 | 0.04368 | 0.04368 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547724 ave 547724 max 547724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547724 Ave neighs/atom = 136.931 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1785908016, Press = 1.17876387017726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1119000 -9098.3577 -9098.3577 -9269.6449 -9269.6449 331.36676 331.36676 95513.952 95513.952 -541.01427 -541.01427 1120000 -9102.6092 -9102.6092 -9272.566 -9272.566 328.79292 328.79292 95555.049 95555.049 3181.4786 3181.4786 Loop time of 19.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.203 | 19.203 | 19.203 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548292 ave 548292 max 548292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548292 Ave neighs/atom = 137.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17795187196, Press = 1.16844958729896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1120000 -9102.6092 -9102.6092 -9272.566 -9272.566 328.79292 328.79292 95555.049 95555.049 3181.4786 3181.4786 1121000 -9094.5168 -9094.5168 -9267.7194 -9267.7194 335.07217 335.07217 95607.306 95607.306 -1166.6104 -1166.6104 Loop time of 19.8726 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.321 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.78 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548286 ave 548286 max 548286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548286 Ave neighs/atom = 137.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177041794187, Press = 1.1882291733526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1121000 -9094.5168 -9094.5168 -9267.7194 -9267.7194 335.07217 335.07217 95607.306 95607.306 -1166.6104 -1166.6104 1122000 -9100.0245 -9100.0245 -9269.0326 -9269.0326 326.95755 326.95755 95579.372 95579.372 3214.0021 3214.0021 Loop time of 19.3774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.383 hours/ns, 51.606 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 98.79 Neigh | 0.018451 | 0.018451 | 0.018451 | 0.0 | 0.10 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548520 ave 548520 max 548520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548520 Ave neighs/atom = 137.13 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.176654010682, Press = 1.18559263242702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1122000 -9100.0245 -9100.0245 -9269.0326 -9269.0326 326.95755 326.95755 95579.372 95579.372 3214.0021 3214.0021 1123000 -9099.1865 -9099.1865 -9271.4189 -9271.4189 333.19523 333.19523 95542.689 95542.689 -330.62866 -330.62866 Loop time of 19.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.495 | 19.495 | 19.495 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043341 | 0.043341 | 0.043341 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547994 ave 547994 max 547994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547994 Ave neighs/atom = 136.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175416903274, Press = 1.17725320385417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1123000 -9099.1865 -9099.1865 -9271.4189 -9271.4189 333.19523 333.19523 95542.689 95542.689 -330.62866 -330.62866 1124000 -9095.957 -9095.957 -9271.4502 -9271.4502 339.5034 339.5034 95562.134 95562.134 1416.1301 1416.1301 Loop time of 19.617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.401 | 19.401 | 19.401 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04344 | 0.04344 | 0.04344 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548048 ave 548048 max 548048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548048 Ave neighs/atom = 137.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175088857849, Press = 1.17706960078764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1124000 -9095.957 -9095.957 -9271.4502 -9271.4502 339.5034 339.5034 95562.134 95562.134 1416.1301 1416.1301 1125000 -9106.9067 -9106.9067 -9278.3965 -9278.3965 331.75875 331.75875 95620.167 95620.167 -4567.0867 -4567.0867 Loop time of 19.808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.485 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.573 | 19.573 | 19.573 | 0.0 | 98.81 Neigh | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.09 Comm | 0.044038 | 0.044038 | 0.044038 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.77 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547962 ave 547962 max 547962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547962 Ave neighs/atom = 136.99 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173607415404, Press = 1.15481952726076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1125000 -9106.9067 -9106.9067 -9278.3965 -9278.3965 331.75875 331.75875 95620.167 95620.167 -4567.0867 -4567.0867 1126000 -9099.5603 -9099.5603 -9271.2252 -9271.2252 332.09742 332.09742 95562.082 95562.082 2654.5069 2654.5069 Loop time of 19.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043598 | 0.043598 | 0.043598 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.78 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547598 ave 547598 max 547598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547598 Ave neighs/atom = 136.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172765281235, Press = 1.1830406174192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1126000 -9099.5603 -9099.5603 -9271.2252 -9271.2252 332.09742 332.09742 95562.082 95562.082 2654.5069 2654.5069 1127000 -9094.9791 -9094.9791 -9266.7432 -9266.7432 332.28926 332.28926 95573.185 95573.185 1332.3493 1332.3493 Loop time of 19.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.491 | 19.491 | 19.491 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043594 | 0.043594 | 0.043594 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547808 ave 547808 max 547808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547808 Ave neighs/atom = 136.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171447488066, Press = 1.16167658384177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1127000 -9094.9791 -9094.9791 -9266.7432 -9266.7432 332.28926 332.28926 95573.185 95573.185 1332.3493 1332.3493 1128000 -9101.1989 -9101.1989 -9271.7424 -9271.7424 329.92796 329.92796 95606.908 95606.908 -979.31187 -979.31187 Loop time of 19.8559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.638 | 19.638 | 19.638 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.78 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548198 ave 548198 max 548198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548198 Ave neighs/atom = 137.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173037159387, Press = 1.13893446029705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1128000 -9101.1989 -9101.1989 -9271.7424 -9271.7424 329.92796 329.92796 95606.908 95606.908 -979.31187 -979.31187 1129000 -9093.824 -9093.824 -9268.3007 -9268.3007 337.53687 337.53687 95606.052 95606.052 -364.98535 -364.98535 Loop time of 19.8616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.517 hours/ns, 50.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.78 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547756 ave 547756 max 547756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547756 Ave neighs/atom = 136.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173484965014, Press = 1.14568373444526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1129000 -9093.824 -9093.824 -9268.3007 -9268.3007 337.53687 337.53687 95606.052 95606.052 -364.98535 -364.98535 1130000 -9101.979 -9101.979 -9274.8062 -9274.8062 334.34586 334.34586 95571.554 95571.554 1991.3618 1991.3618 Loop time of 19.3285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043157 | 0.043157 | 0.043157 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547704 ave 547704 max 547704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547704 Ave neighs/atom = 136.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17388323265, Press = 1.16567562673889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1130000 -9101.979 -9101.979 -9274.8062 -9274.8062 334.34586 334.34586 95571.554 95571.554 1991.3618 1991.3618 1131000 -9098.0379 -9098.0379 -9270.3333 -9270.3333 333.31707 333.31707 95617.531 95617.531 216.78009 216.78009 Loop time of 20.0087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.791 | 19.791 | 19.791 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043835 | 0.043835 | 0.043835 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.77 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548110 ave 548110 max 548110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548110 Ave neighs/atom = 137.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17220845659, Press = 1.18447477748254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1131000 -9098.0379 -9098.0379 -9270.3333 -9270.3333 333.31707 333.31707 95617.531 95617.531 216.78009 216.78009 1132000 -9102.8749 -9102.8749 -9277.0822 -9277.0822 337.01588 337.01588 95581.459 95581.459 -831.90311 -831.90311 Loop time of 19.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.578 | 19.578 | 19.578 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04332 | 0.04332 | 0.04332 | 0.0 | 0.22 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.78 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547592 ave 547592 max 547592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547592 Ave neighs/atom = 136.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172425595315, Press = 1.15734924184911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1132000 -9102.8749 -9102.8749 -9277.0822 -9277.0822 337.01588 337.01588 95581.459 95581.459 -831.90311 -831.90311 1133000 -9104.7401 -9104.7401 -9271.9713 -9271.9713 323.51999 323.51999 95566.778 95566.778 91.114772 91.114772 Loop time of 19.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.389 hours/ns, 51.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.186 | 19.186 | 19.186 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04323 | 0.04323 | 0.04323 | 0.0 | 0.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548054 ave 548054 max 548054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548054 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17056410433, Press = 1.16292506201416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1133000 -9104.7401 -9104.7401 -9271.9713 -9271.9713 323.51999 323.51999 95566.778 95566.778 91.114772 91.114772 1134000 -9098.4434 -9098.4434 -9273.1043 -9273.1043 337.89334 337.89334 95583.631 95583.631 -1933.6189 -1933.6189 Loop time of 19.0085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.608 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.795 | 18.795 | 18.795 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042997 | 0.042997 | 0.042997 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548006 ave 548006 max 548006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548006 Ave neighs/atom = 137.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17021457725, Press = 1.14579788099954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1134000 -9098.4434 -9098.4434 -9273.1043 -9273.1043 337.89334 337.89334 95583.631 95583.631 -1933.6189 -1933.6189 1135000 -9102.3301 -9102.3301 -9271.2915 -9271.2915 326.86739 326.86739 95614.71 95614.71 -706.29404 -706.29404 Loop time of 19.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.369 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.635 | 19.635 | 19.635 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.78 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547816 ave 547816 max 547816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547816 Ave neighs/atom = 136.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16840791365, Press = 1.14258756884258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1135000 -9102.3301 -9102.3301 -9271.2915 -9271.2915 326.86739 326.86739 95614.71 95614.71 -706.29404 -706.29404 1136000 -9101.1758 -9101.1758 -9271.6179 -9271.6179 329.73176 329.73176 95593.352 95593.352 -874.63046 -874.63046 Loop time of 19.574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.088 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043262 | 0.043262 | 0.043262 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548090 ave 548090 max 548090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548090 Ave neighs/atom = 137.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168111652423, Press = 1.17647902553203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1136000 -9101.1758 -9101.1758 -9271.6179 -9271.6179 329.73176 329.73176 95593.352 95593.352 -874.63046 -874.63046 1137000 -9104.1239 -9104.1239 -9273.1479 -9273.1479 326.98849 326.98849 95626.132 95626.132 -1335.0524 -1335.0524 Loop time of 19.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.856 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043635 | 0.043635 | 0.043635 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547902 ave 547902 max 547902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547902 Ave neighs/atom = 136.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166143165845, Press = 1.13960606940734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1137000 -9104.1239 -9104.1239 -9273.1479 -9273.1479 326.98849 326.98849 95626.132 95626.132 -1335.0524 -1335.0524 1138000 -9096.2444 -9096.2444 -9275.1227 -9275.1227 346.05215 346.05215 95563.077 95563.077 192.78076 192.78076 Loop time of 19.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.59 | 19.59 | 19.59 | 0.0 | 98.83 Neigh | 0.013198 | 0.013198 | 0.013198 | 0.0 | 0.07 Comm | 0.043903 | 0.043903 | 0.043903 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549004 ave 549004 max 549004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549004 Ave neighs/atom = 137.251 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166221411306, Press = 1.15397017293617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1138000 -9096.2444 -9096.2444 -9275.1227 -9275.1227 346.05215 346.05215 95563.077 95563.077 192.78076 192.78076 1139000 -9101.0335 -9101.0335 -9274.9254 -9274.9254 336.40572 336.40572 95653.905 95653.905 -1435.5287 -1435.5287 Loop time of 19.6123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.396 | 19.396 | 19.396 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043659 | 0.043659 | 0.043659 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548028 ave 548028 max 548028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548028 Ave neighs/atom = 137.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165690954734, Press = 1.18251567671865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1139000 -9101.0335 -9101.0335 -9274.9254 -9274.9254 336.40572 336.40572 95653.905 95653.905 -1435.5287 -1435.5287 1140000 -9100.8809 -9100.8809 -9272.5985 -9272.5985 332.19943 332.19943 95563.855 95563.855 -1266.8908 -1266.8908 Loop time of 19.4596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.405 hours/ns, 51.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.244 | 19.244 | 19.244 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043268 | 0.043268 | 0.043268 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.79 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547536 ave 547536 max 547536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547536 Ave neighs/atom = 136.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167394435467, Press = 1.15415437394238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1140000 -9100.8809 -9100.8809 -9272.5985 -9272.5985 332.19943 332.19943 95563.855 95563.855 -1266.8908 -1266.8908 1141000 -9102.514 -9102.514 -9271.3019 -9271.3019 326.53173 326.53173 95577.534 95577.534 -1726.7073 -1726.7073 Loop time of 19.601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.383 | 19.383 | 19.383 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.79 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548164 ave 548164 max 548164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548164 Ave neighs/atom = 137.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167267245707, Press = 1.13090954718075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1141000 -9102.514 -9102.514 -9271.3019 -9271.3019 326.53173 326.53173 95577.534 95577.534 -1726.7073 -1726.7073 1142000 -9099.5876 -9099.5876 -9272.9575 -9272.9575 335.3959 335.3959 95596.648 95596.648 -1682.0848 -1682.0848 Loop time of 19.7393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.660 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043355 | 0.043355 | 0.043355 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547908 ave 547908 max 547908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547908 Ave neighs/atom = 136.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167570049155, Press = 1.16164291295069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1142000 -9099.5876 -9099.5876 -9272.9575 -9272.9575 335.3959 335.3959 95596.648 95596.648 -1682.0848 -1682.0848 1143000 -9094.9027 -9094.9027 -9267.7885 -9267.7885 334.45935 334.45935 95612.74 95612.74 531.93227 531.93227 Loop time of 19.1632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.183 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.949 | 18.949 | 18.949 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043053 | 0.043053 | 0.043053 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548120 ave 548120 max 548120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548120 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168008820089, Press = 1.16459851081998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1143000 -9094.9027 -9094.9027 -9267.7885 -9267.7885 334.45935 334.45935 95612.74 95612.74 531.93227 531.93227 1144000 -9101.3412 -9101.3412 -9270.8461 -9270.8461 327.9187 327.9187 95593.038 95593.038 859.50425 859.50425 Loop time of 19.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547878 ave 547878 max 547878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547878 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168691661846, Press = 1.14062483708351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1144000 -9101.3412 -9101.3412 -9270.8461 -9270.8461 327.9187 327.9187 95593.038 95593.038 859.50425 859.50425 1145000 -9097.3845 -9097.3845 -9271.8609 -9271.8609 337.53644 337.53644 95529.594 95529.594 -363.42471 -363.42471 Loop time of 19.8842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.523 hours/ns, 50.291 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.653 | 19.653 | 19.653 | 0.0 | 98.84 Neigh | 0.013348 | 0.013348 | 0.013348 | 0.0 | 0.07 Comm | 0.04407 | 0.04407 | 0.04407 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547224 ave 547224 max 547224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547224 Ave neighs/atom = 136.806 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170818481019, Press = 1.12304510161021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1145000 -9097.3845 -9097.3845 -9271.8609 -9271.8609 337.53644 337.53644 95529.594 95529.594 -363.42471 -363.42471 1146000 -9099.3804 -9099.3804 -9273.3764 -9273.3764 336.607 336.607 95665.11 95665.11 -3030.4201 -3030.4201 Loop time of 19.4428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.227 | 19.227 | 19.227 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043297 | 0.043297 | 0.043297 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548260 ave 548260 max 548260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548260 Ave neighs/atom = 137.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171704570378, Press = 1.13664745376851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1146000 -9099.3804 -9099.3804 -9273.3764 -9273.3764 336.607 336.607 95665.11 95665.11 -3030.4201 -3030.4201 1147000 -9104.228 -9104.228 -9273.9589 -9273.9589 328.35602 328.35602 95547.344 95547.344 2478.1508 2478.1508 Loop time of 19.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.509 | 19.509 | 19.509 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043484 | 0.043484 | 0.043484 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547416 ave 547416 max 547416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547416 Ave neighs/atom = 136.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172039122288, Press = 1.1406326342036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1147000 -9104.228 -9104.228 -9273.9589 -9273.9589 328.35602 328.35602 95547.344 95547.344 2478.1508 2478.1508 1148000 -9098.2126 -9098.2126 -9270.9101 -9270.9101 334.09496 334.09496 95649.396 95649.396 473.48169 473.48169 Loop time of 19.6639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.78 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548366 ave 548366 max 548366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548366 Ave neighs/atom = 137.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170958874944, Press = 1.12685668447117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1148000 -9098.2126 -9098.2126 -9270.9101 -9270.9101 334.09496 334.09496 95649.396 95649.396 473.48169 473.48169 1149000 -9096.5117 -9096.5117 -9269.7597 -9269.7597 335.16001 335.16001 95572.643 95572.643 341.2456 341.2456 Loop time of 19.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.439 hours/ns, 51.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043418 | 0.043418 | 0.043418 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.79 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547732 ave 547732 max 547732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547732 Ave neighs/atom = 136.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170486052198, Press = 1.14440875992125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1149000 -9096.5117 -9096.5117 -9269.7597 -9269.7597 335.16001 335.16001 95572.643 95572.643 341.2456 341.2456 1150000 -9095.2677 -9095.2677 -9268.0204 -9268.0204 334.2019 334.2019 95643.19 95643.19 -2644.6967 -2644.6967 Loop time of 19.3951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.388 hours/ns, 51.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.179 | 19.179 | 19.179 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548080 ave 548080 max 548080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548080 Ave neighs/atom = 137.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170479011615, Press = 1.11304215746248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1150000 -9095.2677 -9095.2677 -9268.0204 -9268.0204 334.2019 334.2019 95643.19 95643.19 -2644.6967 -2644.6967 1151000 -9101.7162 -9101.7162 -9274.3788 -9274.3788 334.0276 334.0276 95541.823 95541.823 -523.51623 -523.51623 Loop time of 19.9441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.724 | 19.724 | 19.724 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.79 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547336 ave 547336 max 547336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547336 Ave neighs/atom = 136.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172049309781, Press = 1.13878808225141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1151000 -9101.7162 -9101.7162 -9274.3788 -9274.3788 334.0276 334.0276 95541.823 95541.823 -523.51623 -523.51623 1152000 -9091.6122 -9091.6122 -9267.3714 -9267.3714 340.01815 340.01815 95634.207 95634.207 -2188.5521 -2188.5521 Loop time of 19.3846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.17 | 19.17 | 19.17 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548304 ave 548304 max 548304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548304 Ave neighs/atom = 137.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172735052188, Press = 1.15177105604742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1152000 -9091.6122 -9091.6122 -9267.3714 -9267.3714 340.01815 340.01815 95634.207 95634.207 -2188.5521 -2188.5521 1153000 -9103.7148 -9103.7148 -9271.5526 -9271.5526 324.69354 324.69354 95548.421 95548.421 1226.4562 1226.4562 Loop time of 19.5217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.423 hours/ns, 51.225 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.305 | 19.305 | 19.305 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547598 ave 547598 max 547598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547598 Ave neighs/atom = 136.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.173528859735, Press = 1.14701020250994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1153000 -9103.7148 -9103.7148 -9271.5526 -9271.5526 324.69354 324.69354 95548.421 95548.421 1226.4562 1226.4562 1154000 -9102.1719 -9102.1719 -9275.544 -9275.544 335.40021 335.40021 95605.491 95605.491 635.01322 635.01322 Loop time of 19.9142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.532 hours/ns, 50.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.696 | 19.696 | 19.696 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.78 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548404 ave 548404 max 548404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548404 Ave neighs/atom = 137.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172900264435, Press = 1.1342024660003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1154000 -9102.1719 -9102.1719 -9275.544 -9275.544 335.40021 335.40021 95605.491 95605.491 635.01322 635.01322 1155000 -9100.7883 -9100.7883 -9274.7246 -9274.7246 336.4915 336.4915 95536.345 95536.345 -846.75547 -846.75547 Loop time of 19.4492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.22 | 19.22 | 19.22 | 0.0 | 98.82 Neigh | 0.013241 | 0.013241 | 0.013241 | 0.0 | 0.07 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548294 ave 548294 max 548294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548294 Ave neighs/atom = 137.073 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171553275665, Press = 1.12445760803859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1155000 -9100.7883 -9100.7883 -9274.7246 -9274.7246 336.4915 336.4915 95536.345 95536.345 -846.75547 -846.75547 1156000 -9100.6209 -9100.6209 -9270.4428 -9270.4428 328.53197 328.53197 95575.472 95575.472 -1911.0213 -1911.0213 Loop time of 19.5388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.324 | 19.324 | 19.324 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043104 | 0.043104 | 0.043104 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548286 ave 548286 max 548286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548286 Ave neighs/atom = 137.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172538391532, Press = 1.12950311856369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1156000 -9100.6209 -9100.6209 -9270.4428 -9270.4428 328.53197 328.53197 95575.472 95575.472 -1911.0213 -1911.0213 1157000 -9105.5366 -9105.5366 -9276.9889 -9276.9889 331.68604 331.68604 95662.47 95662.47 -968.04631 -968.04631 Loop time of 19.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.510 hours/ns, 50.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.78 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547942 ave 547942 max 547942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547942 Ave neighs/atom = 136.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172758197467, Press = 1.13591448248293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1157000 -9105.5366 -9105.5366 -9276.9889 -9276.9889 331.68604 331.68604 95662.47 95662.47 -968.04631 -968.04631 1158000 -9098.3973 -9098.3973 -9271.9086 -9271.9086 335.66919 335.66919 95513.341 95513.341 720.77785 720.77785 Loop time of 19.2121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.051 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.998 | 18.998 | 18.998 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043287 | 0.043287 | 0.043287 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.79 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547394 ave 547394 max 547394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547394 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171407525181, Press = 1.13396707416942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1158000 -9098.3973 -9098.3973 -9271.9086 -9271.9086 335.66919 335.66919 95513.341 95513.341 720.77785 720.77785 1159000 -9106.6744 -9106.6744 -9273.5792 -9273.5792 322.88876 322.88876 95562.385 95562.385 1855.4461 1855.4461 Loop time of 19.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.78 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548384 ave 548384 max 548384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548384 Ave neighs/atom = 137.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170368683997, Press = 1.13055549275077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1159000 -9106.6744 -9106.6744 -9273.5792 -9273.5792 322.88876 322.88876 95562.385 95562.385 1855.4461 1855.4461 1160000 -9100.606 -9100.606 -9274.3341 -9274.3341 336.08879 336.08879 95588.418 95588.418 807.44813 807.44813 Loop time of 19.657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.460 hours/ns, 50.872 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.44 | 19.44 | 19.44 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.78 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548192 ave 548192 max 548192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548192 Ave neighs/atom = 137.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168896411024, Press = 1.15798231381753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1160000 -9100.606 -9100.606 -9274.3341 -9274.3341 336.08879 336.08879 95588.418 95588.418 807.44813 807.44813 1161000 -9105.4667 -9105.4667 -9274.325 -9274.325 326.66795 326.66795 95602.633 95602.633 -1702.5116 -1702.5116 Loop time of 19.7634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.599 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.546 | 19.546 | 19.546 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043418 | 0.043418 | 0.043418 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548052 ave 548052 max 548052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548052 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167865727783, Press = 1.12085305555935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1161000 -9105.4667 -9105.4667 -9274.325 -9274.325 326.66795 326.66795 95602.633 95602.633 -1702.5116 -1702.5116 1162000 -9103.8092 -9103.8092 -9274.5643 -9274.5643 330.33722 330.33722 95569.442 95569.442 658.969 658.969 Loop time of 19.8369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043788 | 0.043788 | 0.043788 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547878 ave 547878 max 547878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547878 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165110607172, Press = 1.13653358806002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1162000 -9103.8092 -9103.8092 -9274.5643 -9274.5643 330.33722 330.33722 95569.442 95569.442 658.969 658.969 1163000 -9100.9721 -9100.9721 -9272.7586 -9272.7586 332.33252 332.33252 95628.665 95628.665 -646.56179 -646.56179 Loop time of 19.4302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.215 | 19.215 | 19.215 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547942 ave 547942 max 547942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547942 Ave neighs/atom = 136.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165370349624, Press = 1.15977276241605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1163000 -9100.9721 -9100.9721 -9272.7586 -9272.7586 332.33252 332.33252 95628.665 95628.665 -646.56179 -646.56179 1164000 -9102.4558 -9102.4558 -9275.3774 -9275.3774 334.52857 334.52857 95608.641 95608.641 -387.80077 -387.80077 Loop time of 19.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.129 | 19.129 | 19.129 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043208 | 0.043208 | 0.043208 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547908 ave 547908 max 547908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547908 Ave neighs/atom = 136.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164663025513, Press = 1.10402077293393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1164000 -9102.4558 -9102.4558 -9275.3774 -9275.3774 334.52857 334.52857 95608.641 95608.641 -387.80077 -387.80077 1165000 -9093.202 -9093.202 -9266.2424 -9266.2424 334.75835 334.75835 95540.026 95540.026 712.1423 712.1423 Loop time of 19.9684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.079 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044214 | 0.044214 | 0.044214 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547786 ave 547786 max 547786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547786 Ave neighs/atom = 136.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165879445958, Press = 1.12085977828886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1165000 -9093.202 -9093.202 -9266.2424 -9266.2424 334.75835 334.75835 95540.026 95540.026 712.1423 712.1423 1166000 -9099.1906 -9099.1906 -9272.6222 -9272.6222 335.5152 335.5152 95535.83 95535.83 1791.5508 1791.5508 Loop time of 20.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.861 | 19.861 | 19.861 | 0.0 | 98.75 Neigh | 0.031155 | 0.031155 | 0.031155 | 0.0 | 0.15 Comm | 0.044504 | 0.044504 | 0.044504 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.77 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547464 ave 547464 max 547464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547464 Ave neighs/atom = 136.866 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16531498195, Press = 1.1249175769149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1166000 -9099.1906 -9099.1906 -9272.6222 -9272.6222 335.5152 335.5152 95535.83 95535.83 1791.5508 1791.5508 1167000 -9099.1634 -9099.1634 -9273.3619 -9273.3619 336.99879 336.99879 95605.925 95605.925 -1155.312 -1155.312 Loop time of 19.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.432 ns/day, 5.416 hours/ns, 51.291 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 98.79 Neigh | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.09 Comm | 0.043703 | 0.043703 | 0.043703 | 0.0 | 0.22 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548598 ave 548598 max 548598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548598 Ave neighs/atom = 137.149 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164678987266, Press = 1.15789818977441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1167000 -9099.1634 -9099.1634 -9273.3619 -9273.3619 336.99879 336.99879 95605.925 95605.925 -1155.312 -1155.312 1168000 -9100.5544 -9100.5544 -9273.9468 -9273.9468 335.43943 335.43943 95618.177 95618.177 -3046.8821 -3046.8821 Loop time of 19.5881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.371 | 19.371 | 19.371 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043397 | 0.043397 | 0.043397 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547670 ave 547670 max 547670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547670 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16425907297, Press = 1.1217783057484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1168000 -9100.5544 -9100.5544 -9273.9468 -9273.9468 335.43943 335.43943 95618.177 95618.177 -3046.8821 -3046.8821 1169000 -9101.2727 -9101.2727 -9271.3968 -9271.3968 329.11659 329.11659 95447.301 95447.301 1993.6116 1993.6116 Loop time of 19.3227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.471 ns/day, 5.367 hours/ns, 51.753 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.108 | 19.108 | 19.108 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547668 ave 547668 max 547668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547668 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164223783694, Press = 1.13267722459705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1169000 -9101.2727 -9101.2727 -9271.3968 -9271.3968 329.11659 329.11659 95447.301 95447.301 1993.6116 1993.6116 1170000 -9106.7437 -9106.7437 -9278.8818 -9278.8818 333.01288 333.01288 95566.313 95566.313 -184.92682 -184.92682 Loop time of 20.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.638 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548442 ave 548442 max 548442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548442 Ave neighs/atom = 137.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163796173267, Press = 1.13963018256634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1170000 -9106.7437 -9106.7437 -9278.8818 -9278.8818 333.01288 333.01288 95566.313 95566.313 -184.92682 -184.92682 1171000 -9098.6412 -9098.6412 -9271.4708 -9271.4708 334.3506 334.3506 95547.488 95547.488 -965.51182 -965.51182 Loop time of 19.9657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 98.81 Neigh | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.09 Comm | 0.044027 | 0.044027 | 0.044027 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547586 ave 547586 max 547586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547586 Ave neighs/atom = 136.897 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1623152573, Press = 1.11554055410803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1171000 -9098.6412 -9098.6412 -9271.4708 -9271.4708 334.3506 334.3506 95547.488 95547.488 -965.51182 -965.51182 1172000 -9103.54 -9103.54 -9275.8338 -9275.8338 333.31412 333.31412 95667.705 95667.705 -1353.5748 -1353.5748 Loop time of 19.3961 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.181 | 19.181 | 19.181 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548054 ave 548054 max 548054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548054 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161525018093, Press = 1.12408786319683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1172000 -9103.54 -9103.54 -9275.8338 -9275.8338 333.31412 333.31412 95667.705 95667.705 -1353.5748 -1353.5748 1173000 -9103.3071 -9103.3071 -9273.3176 -9273.3176 328.89681 328.89681 95614.178 95614.178 362.31468 362.31468 Loop time of 19.4778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547286 ave 547286 max 547286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547286 Ave neighs/atom = 136.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161667338314, Press = 1.0994788955213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1173000 -9103.3071 -9103.3071 -9273.3176 -9273.3176 328.89681 328.89681 95614.178 95614.178 362.31468 362.31468 1174000 -9098.0353 -9098.0353 -9275.7204 -9275.7204 343.74381 343.74381 95635.333 95635.333 -869.01413 -869.01413 Loop time of 20.0607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.849 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.842 | 19.842 | 19.842 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043889 | 0.043889 | 0.043889 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.78 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548012 ave 548012 max 548012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548012 Ave neighs/atom = 137.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16240125587, Press = 1.1262501218407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1174000 -9098.0353 -9098.0353 -9275.7204 -9275.7204 343.74381 343.74381 95635.333 95635.333 -869.01413 -869.01413 1175000 -9106.9453 -9106.9453 -9276.4254 -9276.4254 327.87077 327.87077 95594.955 95594.955 -213.14049 -213.14049 Loop time of 19.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.143 | 19.143 | 19.143 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043294 | 0.043294 | 0.043294 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547524 ave 547524 max 547524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547524 Ave neighs/atom = 136.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161100548633, Press = 1.12070086556688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1175000 -9106.9453 -9106.9453 -9276.4254 -9276.4254 327.87077 327.87077 95594.955 95594.955 -213.14049 -213.14049 1176000 -9104.2507 -9104.2507 -9274.5563 -9274.5563 329.46766 329.46766 95636.894 95636.894 113.1931 113.1931 Loop time of 19.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.386 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.627 | 19.627 | 19.627 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.78 Other | | 0.02165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547906 ave 547906 max 547906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547906 Ave neighs/atom = 136.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161018872603, Press = 1.10735609800243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1176000 -9104.2507 -9104.2507 -9274.5563 -9274.5563 329.46766 329.46766 95636.894 95636.894 113.1931 113.1931 1177000 -9097.6332 -9097.6332 -9270.7006 -9270.7006 334.81045 334.81045 95586.703 95586.703 -2889.7632 -2889.7632 Loop time of 19.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.12 | 19.12 | 19.12 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043522 | 0.043522 | 0.043522 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547714 ave 547714 max 547714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547714 Ave neighs/atom = 136.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161949006612, Press = 1.10462398303628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1177000 -9097.6332 -9097.6332 -9270.7006 -9270.7006 334.81045 334.81045 95586.703 95586.703 -2889.7632 -2889.7632 1178000 -9101.929 -9101.929 -9276.4064 -9276.4064 337.53841 337.53841 95559.864 95559.864 31.039714 31.039714 Loop time of 19.9476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.131 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044029 | 0.044029 | 0.044029 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.78 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547972 ave 547972 max 547972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547972 Ave neighs/atom = 136.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163005028912, Press = 1.12186308801108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1178000 -9101.929 -9101.929 -9276.4064 -9276.4064 337.53841 337.53841 95559.864 95559.864 31.039714 31.039714 1179000 -9093.7089 -9093.7089 -9271.0681 -9271.0681 343.11342 343.11342 95587.283 95587.283 -675.89098 -675.89098 Loop time of 19.5492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.153 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.333 | 19.333 | 19.333 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548150 ave 548150 max 548150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548150 Ave neighs/atom = 137.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164775984375, Press = 1.11685402016575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1179000 -9093.7089 -9093.7089 -9271.0681 -9271.0681 343.11342 343.11342 95587.283 95587.283 -675.89098 -675.89098 1180000 -9104.4619 -9104.4619 -9273.4796 -9273.4796 326.97621 326.97621 95567.999 95567.999 -149.88372 -149.88372 Loop time of 19.6827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.806 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.466 | 19.466 | 19.466 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547922 ave 547922 max 547922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547922 Ave neighs/atom = 136.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165183091131, Press = 1.14147223109991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1180000 -9104.4619 -9104.4619 -9273.4796 -9273.4796 326.97621 326.97621 95567.999 95567.999 -149.88372 -149.88372 1181000 -9098.8543 -9098.8543 -9273.9694 -9273.9694 338.77207 338.77207 95541.366 95541.366 -380.92881 -380.92881 Loop time of 20.1389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.594 hours/ns, 49.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.919 | 19.919 | 19.919 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.77 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548014 ave 548014 max 548014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548014 Ave neighs/atom = 137.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164357703656, Press = 1.09990258067969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1181000 -9098.8543 -9098.8543 -9273.9694 -9273.9694 338.77207 338.77207 95541.366 95541.366 -380.92881 -380.92881 1182000 -9106.7493 -9106.7493 -9279.5027 -9279.5027 334.20315 334.20315 95539.409 95539.409 3580.7131 3580.7131 Loop time of 19.77 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.582 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.551 | 19.551 | 19.551 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.79 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548152 ave 548152 max 548152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548152 Ave neighs/atom = 137.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162485366352, Press = 1.12614962249618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1182000 -9106.7493 -9106.7493 -9279.5027 -9279.5027 334.20315 334.20315 95539.409 95539.409 3580.7131 3580.7131 1183000 -9102.4049 -9102.4049 -9272.6123 -9272.6123 329.2777 329.2777 95665.469 95665.469 -21.496069 -21.496069 Loop time of 20.456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.682 hours/ns, 48.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.235 | 20.235 | 20.235 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04464 | 0.04464 | 0.04464 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15689 | 0.15689 | 0.15689 | 0.0 | 0.77 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548128 ave 548128 max 548128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548128 Ave neighs/atom = 137.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162404924621, Press = 1.11486433255815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1183000 -9102.4049 -9102.4049 -9272.6123 -9272.6123 329.2777 329.2777 95665.469 95665.469 -21.496069 -21.496069 1184000 -9099.4935 -9099.4935 -9267.5861 -9267.5861 325.18662 325.18662 95564.814 95564.814 735.50391 735.50391 Loop time of 19.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.126 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044143 | 0.044143 | 0.044143 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547394 ave 547394 max 547394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547394 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161694331457, Press = 1.12926293848932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1184000 -9099.4935 -9099.4935 -9267.5861 -9267.5861 325.18662 325.18662 95564.814 95564.814 735.50391 735.50391 1185000 -9100.0736 -9100.0736 -9275.8189 -9275.8189 339.9912 339.9912 95588.585 95588.585 1732.4666 1732.4666 Loop time of 19.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.378 hours/ns, 51.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547972 ave 547972 max 547972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547972 Ave neighs/atom = 136.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160766612347, Press = 1.12643260128851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1185000 -9100.0736 -9100.0736 -9275.8189 -9275.8189 339.9912 339.9912 95588.585 95588.585 1732.4666 1732.4666 1186000 -9101.749 -9101.749 -9272.2091 -9272.2091 329.76656 329.76656 95616.053 95616.053 457.26024 457.26024 Loop time of 19.7601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.607 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547914 ave 547914 max 547914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547914 Ave neighs/atom = 136.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161029007951, Press = 1.10196827596306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1186000 -9101.749 -9101.749 -9272.2091 -9272.2091 329.76656 329.76656 95616.053 95616.053 457.26024 457.26024 1187000 -9104.2525 -9104.2525 -9271.9897 -9271.9897 324.49914 324.49914 95593.059 95593.059 -768.11469 -768.11469 Loop time of 19.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.571 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.158 | 19.158 | 19.158 | 0.0 | 98.80 Neigh | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.09 Comm | 0.043681 | 0.043681 | 0.043681 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547884 ave 547884 max 547884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547884 Ave neighs/atom = 136.971 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160530632093, Press = 1.12476267584871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1187000 -9104.2525 -9104.2525 -9271.9897 -9271.9897 324.49914 324.49914 95593.059 95593.059 -768.11469 -768.11469 1188000 -9098.8767 -9098.8767 -9272.8208 -9272.8208 336.5065 336.5065 95605.855 95605.855 1101.029 1101.029 Loop time of 20.0509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.873 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.832 | 19.832 | 19.832 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547944 ave 547944 max 547944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547944 Ave neighs/atom = 136.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159012925276, Press = 1.10132113727631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1188000 -9098.8767 -9098.8767 -9272.8208 -9272.8208 336.5065 336.5065 95605.855 95605.855 1101.029 1101.029 1189000 -9105.1893 -9105.1893 -9275.5176 -9275.5176 329.51157 329.51157 95603.115 95603.115 285.36311 285.36311 Loop time of 19.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.244 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.665 | 19.665 | 19.665 | 0.0 | 98.81 Neigh | 0.018457 | 0.018457 | 0.018457 | 0.0 | 0.09 Comm | 0.043774 | 0.043774 | 0.043774 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548132 ave 548132 max 548132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548132 Ave neighs/atom = 137.033 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158652218197, Press = 1.10626874973502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1189000 -9105.1893 -9105.1893 -9275.5176 -9275.5176 329.51157 329.51157 95603.115 95603.115 285.36311 285.36311 1190000 -9098.8965 -9098.8965 -9272.4795 -9272.4795 335.80802 335.80802 95621.246 95621.246 -2238.1342 -2238.1342 Loop time of 19.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.043 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.764 | 19.764 | 19.764 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043587 | 0.043587 | 0.043587 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.78 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547816 ave 547816 max 547816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547816 Ave neighs/atom = 136.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15696767293, Press = 1.11697202011305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1190000 -9098.8965 -9098.8965 -9272.4795 -9272.4795 335.80802 335.80802 95621.246 95621.246 -2238.1342 -2238.1342 1191000 -9104.5383 -9104.5383 -9278.987 -9278.987 337.48293 337.48293 95669.518 95669.518 -461.56225 -461.56225 Loop time of 19.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.172 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.326 | 19.326 | 19.326 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043485 | 0.043485 | 0.043485 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547600 ave 547600 max 547600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547600 Ave neighs/atom = 136.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155632897345, Press = 1.11200926657104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1191000 -9104.5383 -9104.5383 -9278.987 -9278.987 337.48293 337.48293 95669.518 95669.518 -461.56225 -461.56225 1192000 -9102.8706 -9102.8706 -9274.0485 -9274.0485 331.15513 331.15513 95598.725 95598.725 783.25397 783.25397 Loop time of 19.3364 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.122 | 19.122 | 19.122 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042929 | 0.042929 | 0.042929 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547462 ave 547462 max 547462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547462 Ave neighs/atom = 136.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156109409215, Press = 1.10760031997278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1192000 -9102.8706 -9102.8706 -9274.0485 -9274.0485 331.15513 331.15513 95598.725 95598.725 783.25397 783.25397 1193000 -9099.1819 -9099.1819 -9268.8892 -9268.8892 328.31027 328.31027 95573.944 95573.944 -1563.0319 -1563.0319 Loop time of 20.2852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.044 | 20.044 | 20.044 | 0.0 | 98.81 Neigh | 0.018484 | 0.018484 | 0.018484 | 0.0 | 0.09 Comm | 0.044288 | 0.044288 | 0.044288 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547570 ave 547570 max 547570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547570 Ave neighs/atom = 136.893 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154748844479, Press = 1.07189922618022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1193000 -9099.1819 -9099.1819 -9268.8892 -9268.8892 328.31027 328.31027 95573.944 95573.944 -1563.0319 -1563.0319 1194000 -9102.4042 -9102.4042 -9276.2323 -9276.2323 336.28232 336.28232 95568.351 95568.351 3292.5037 3292.5037 Loop time of 19.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.412 hours/ns, 51.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.268 | 19.268 | 19.268 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547692 ave 547692 max 547692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547692 Ave neighs/atom = 136.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154794203995, Press = 1.1277013824402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1194000 -9102.4042 -9102.4042 -9276.2323 -9276.2323 336.28232 336.28232 95568.351 95568.351 3292.5037 3292.5037 1195000 -9102.762 -9102.762 -9274.336 -9274.336 331.92154 331.92154 95673.511 95673.511 -1796.1091 -1796.1091 Loop time of 19.9702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.326 ns/day, 5.547 hours/ns, 50.075 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.752 | 19.752 | 19.752 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044045 | 0.044045 | 0.044045 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548142 ave 548142 max 548142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548142 Ave neighs/atom = 137.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154685603523, Press = 1.08890211678551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1195000 -9102.762 -9102.762 -9274.336 -9274.336 331.92154 331.92154 95673.511 95673.511 -1796.1091 -1796.1091 1196000 -9095.7021 -9095.7021 -9271.9145 -9271.9145 340.8948 340.8948 95605.679 95605.679 1591.8229 1591.8229 Loop time of 19.2676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.901 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043176 | 0.043176 | 0.043176 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547296 ave 547296 max 547296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547296 Ave neighs/atom = 136.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156528407195, Press = 1.12661145961018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1196000 -9095.7021 -9095.7021 -9271.9145 -9271.9145 340.8948 340.8948 95605.679 95605.679 1591.8229 1591.8229 1197000 -9102.2226 -9102.2226 -9275.0629 -9275.0629 334.37119 334.37119 95608.488 95608.488 -364.92224 -364.92224 Loop time of 19.4155 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.505 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.2 | 19.2 | 19.2 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043202 | 0.043202 | 0.043202 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547834 ave 547834 max 547834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547834 Ave neighs/atom = 136.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157319837781, Press = 1.11474057265631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1197000 -9102.2226 -9102.2226 -9275.0629 -9275.0629 334.37119 334.37119 95608.488 95608.488 -364.92224 -364.92224 1198000 -9100.9085 -9100.9085 -9272.5854 -9272.5854 332.12058 332.12058 95624.553 95624.553 1231.0891 1231.0891 Loop time of 19.629 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.453 hours/ns, 50.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.411 | 19.411 | 19.411 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15527 | 0.15527 | 0.15527 | 0.0 | 0.79 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547742 ave 547742 max 547742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547742 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159221739964, Press = 1.09145191753583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1198000 -9100.9085 -9100.9085 -9272.5854 -9272.5854 332.12058 332.12058 95624.553 95624.553 1231.0891 1231.0891 1199000 -9097.2458 -9097.2458 -9275.8821 -9275.8821 345.58407 345.58407 95694.029 95694.029 -5218.356 -5218.356 Loop time of 19.8394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043325 | 0.043325 | 0.043325 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547602 ave 547602 max 547602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547602 Ave neighs/atom = 136.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159977241958, Press = 1.07485850150908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1199000 -9097.2458 -9097.2458 -9275.8821 -9275.8821 345.58407 345.58407 95694.029 95694.029 -5218.356 -5218.356 1200000 -9100.2334 -9100.2334 -9272.7527 -9272.7527 333.75015 333.75015 95637.961 95637.961 446.22279 446.22279 Loop time of 20.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.612 hours/ns, 49.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.985 | 19.985 | 19.985 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044047 | 0.044047 | 0.044047 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.77 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547262 ave 547262 max 547262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547262 Ave neighs/atom = 136.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159439455915, Press = 1.08511819425294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1200000 -9100.2334 -9100.2334 -9272.7527 -9272.7527 333.75015 333.75015 95637.961 95637.961 446.22279 446.22279 1201000 -9101.098 -9101.098 -9274.1574 -9274.1574 334.79517 334.79517 95534.737 95534.737 1922.2493 1922.2493 Loop time of 19.1676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.94 | 18.94 | 18.94 | 0.0 | 98.81 Neigh | 0.013551 | 0.013551 | 0.013551 | 0.0 | 0.07 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547902 ave 547902 max 547902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547902 Ave neighs/atom = 136.976 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159833619693, Press = 1.11143996455194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1201000 -9101.098 -9101.098 -9274.1574 -9274.1574 334.79517 334.79517 95534.737 95534.737 1922.2493 1922.2493 1202000 -9101.1402 -9101.1402 -9274.4599 -9274.4599 335.29873 335.29873 95656.136 95656.136 -902.30825 -902.30825 Loop time of 19.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.376 hours/ns, 51.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.136 | 19.136 | 19.136 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043341 | 0.043341 | 0.043341 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.79 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548116 ave 548116 max 548116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548116 Ave neighs/atom = 137.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15974351525, Press = 1.11989745546845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1202000 -9101.1402 -9101.1402 -9274.4599 -9274.4599 335.29873 335.29873 95656.136 95656.136 -902.30825 -902.30825 1203000 -9096.9931 -9096.9931 -9272.8103 -9272.8103 340.13029 340.13029 95598.272 95598.272 3730.0146 3730.0146 Loop time of 20.2042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.612 hours/ns, 49.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.984 | 19.984 | 19.984 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04453 | 0.04453 | 0.04453 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.78 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547650 ave 547650 max 547650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547650 Ave neighs/atom = 136.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161677481665, Press = 1.11576861830954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1203000 -9096.9931 -9096.9931 -9272.8103 -9272.8103 340.13029 340.13029 95598.272 95598.272 3730.0146 3730.0146 1204000 -9103.0418 -9103.0418 -9270.3994 -9270.3994 323.76461 323.76461 95601.631 95601.631 1100.2967 1100.2967 Loop time of 19.9994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.78 | 19.78 | 19.78 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04412 | 0.04412 | 0.04412 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.78 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548008 ave 548008 max 548008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548008 Ave neighs/atom = 137.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16206115777, Press = 1.09524914738512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1204000 -9103.0418 -9103.0418 -9270.3994 -9270.3994 323.76461 323.76461 95601.631 95601.631 1100.2967 1100.2967 1205000 -9095.9531 -9095.9531 -9274.5961 -9274.5961 345.597 345.597 95535.617 95535.617 300.08769 300.08769 Loop time of 18.9682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547652 ave 547652 max 547652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547652 Ave neighs/atom = 136.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163828768193, Press = 1.10681512761817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1205000 -9095.9531 -9095.9531 -9274.5961 -9274.5961 345.597 345.597 95535.617 95535.617 300.08769 300.08769 1206000 -9099.5887 -9099.5887 -9270.4969 -9270.4969 330.63362 330.63362 95574.499 95574.499 -77.157906 -77.157906 Loop time of 20.0661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.847 | 19.847 | 19.847 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043759 | 0.043759 | 0.043759 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.78 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548314 ave 548314 max 548314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548314 Ave neighs/atom = 137.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163943866245, Press = 1.09509535830398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1206000 -9099.5887 -9099.5887 -9270.4969 -9270.4969 330.63362 330.63362 95574.499 95574.499 -77.157906 -77.157906 1207000 -9103.0392 -9103.0392 -9274.3591 -9274.3591 331.4301 331.4301 95549.599 95549.599 1558.6665 1558.6665 Loop time of 19.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042825 | 0.042825 | 0.042825 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548150 ave 548150 max 548150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548150 Ave neighs/atom = 137.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165440690576, Press = 1.10659321795684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1207000 -9103.0392 -9103.0392 -9274.3591 -9274.3591 331.4301 331.4301 95549.599 95549.599 1558.6665 1558.6665 1208000 -9099.0169 -9099.0169 -9273.8537 -9273.8537 338.23362 338.23362 95660.25 95660.25 -3464.1867 -3464.1867 Loop time of 19.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 98.83 Neigh | 0.014319 | 0.014319 | 0.014319 | 0.0 | 0.07 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.78 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548024 ave 548024 max 548024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548024 Ave neighs/atom = 137.006 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166448681137, Press = 1.10137402204858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1208000 -9099.0169 -9099.0169 -9273.8537 -9273.8537 338.23362 338.23362 95660.25 95660.25 -3464.1867 -3464.1867 1209000 -9108.289 -9108.289 -9278.9935 -9278.9935 330.23946 330.23946 95577.41 95577.41 -595.23542 -595.23542 Loop time of 19.648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043735 | 0.043735 | 0.043735 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547478 ave 547478 max 547478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547478 Ave neighs/atom = 136.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165963483763, Press = 1.08819039803616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1209000 -9108.289 -9108.289 -9278.9935 -9278.9935 330.23946 330.23946 95577.41 95577.41 -595.23542 -595.23542 1210000 -9100.8791 -9100.8791 -9274.0798 -9274.0798 335.06848 335.06848 95629.619 95629.619 -279.16581 -279.16581 Loop time of 19.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.098 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042821 | 0.042821 | 0.042821 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548084 ave 548084 max 548084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548084 Ave neighs/atom = 137.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164575138869, Press = 1.09769582500718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1210000 -9100.8791 -9100.8791 -9274.0798 -9274.0798 335.06848 335.06848 95629.619 95629.619 -279.16581 -279.16581 1211000 -9110.9624 -9110.9624 -9278.5852 -9278.5852 324.27773 324.27773 95657.221 95657.221 847.65449 847.65449 Loop time of 19.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.518 | 19.518 | 19.518 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043608 | 0.043608 | 0.043608 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547790 ave 547790 max 547790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547790 Ave neighs/atom = 136.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163551608616, Press = 1.0841336827545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1211000 -9110.9624 -9110.9624 -9278.5852 -9278.5852 324.27773 324.27773 95657.221 95657.221 847.65449 847.65449 1212000 -9098.3395 -9098.3395 -9269.5508 -9269.5508 331.21976 331.21976 95655.23 95655.23 -2397.7701 -2397.7701 Loop time of 20.2246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.005 | 20.005 | 20.005 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043902 | 0.043902 | 0.043902 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547590 ave 547590 max 547590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547590 Ave neighs/atom = 136.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163070733092, Press = 1.08086120624414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1212000 -9098.3395 -9098.3395 -9269.5508 -9269.5508 331.21976 331.21976 95655.23 95655.23 -2397.7701 -2397.7701 1213000 -9108.5208 -9108.5208 -9276.7589 -9276.7589 325.46808 325.46808 95671.446 95671.446 -40.887103 -40.887103 Loop time of 19.6334 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.417 | 19.417 | 19.417 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043661 | 0.043661 | 0.043661 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547500 ave 547500 max 547500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547500 Ave neighs/atom = 136.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161759849701, Press = 1.07962284138355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1213000 -9108.5208 -9108.5208 -9276.7589 -9276.7589 325.46808 325.46808 95671.446 95671.446 -40.887103 -40.887103 1214000 -9101.4304 -9101.4304 -9271.6813 -9271.6813 329.36187 329.36187 95633.025 95633.025 1178.0685 1178.0685 Loop time of 19.8213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.604 | 19.604 | 19.604 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04374 | 0.04374 | 0.04374 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.78 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547542 ave 547542 max 547542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547542 Ave neighs/atom = 136.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161562937018, Press = 1.10291955127843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1214000 -9101.4304 -9101.4304 -9271.6813 -9271.6813 329.36187 329.36187 95633.025 95633.025 1178.0685 1178.0685 1215000 -9099.682 -9099.682 -9274.005 -9274.005 337.23967 337.23967 95685.946 95685.946 -2273.7316 -2273.7316 Loop time of 19.398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.182 | 19.182 | 19.182 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043052 | 0.043052 | 0.043052 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547836 ave 547836 max 547836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547836 Ave neighs/atom = 136.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161864800869, Press = 1.09337795993776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1215000 -9099.682 -9099.682 -9274.005 -9274.005 337.23967 337.23967 95685.946 95685.946 -2273.7316 -2273.7316 1216000 -9101.4545 -9101.4545 -9272.3863 -9272.3863 330.67924 330.67924 95778.043 95778.043 -1915.9037 -1915.9037 Loop time of 19.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.585 | 19.585 | 19.585 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043636 | 0.043636 | 0.043636 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547434 ave 547434 max 547434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547434 Ave neighs/atom = 136.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163480600415, Press = 1.08223383077401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1216000 -9101.4545 -9101.4545 -9272.3863 -9272.3863 330.67924 330.67924 95778.043 95778.043 -1915.9037 -1915.9037 1217000 -9100.7076 -9100.7076 -9275.6368 -9275.6368 338.41231 338.41231 95633.344 95633.344 60.211645 60.211645 Loop time of 19.7366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043721 | 0.043721 | 0.043721 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546840 ave 546840 max 546840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546840 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163708985455, Press = 1.08453881629215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1217000 -9100.7076 -9100.7076 -9275.6368 -9275.6368 338.41231 338.41231 95633.344 95633.344 60.211645 60.211645 1218000 -9101.5892 -9101.5892 -9275.0645 -9275.0645 335.59986 335.59986 95643.794 95643.794 48.038363 48.038363 Loop time of 19.868 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.65 | 19.65 | 19.65 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043839 | 0.043839 | 0.043839 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547884 ave 547884 max 547884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547884 Ave neighs/atom = 136.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164693872813, Press = 1.10318067730169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1218000 -9101.5892 -9101.5892 -9275.0645 -9275.0645 335.59986 335.59986 95643.794 95643.794 48.038363 48.038363 1219000 -9104.4581 -9104.4581 -9277.4457 -9277.4457 334.65635 334.65635 95574.625 95574.625 874.7262 874.7262 Loop time of 19.3195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.105 | 19.105 | 19.105 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042952 | 0.042952 | 0.042952 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.79 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547308 ave 547308 max 547308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547308 Ave neighs/atom = 136.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164477070109, Press = 1.09609764493175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1219000 -9104.4581 -9104.4581 -9277.4457 -9277.4457 334.65635 334.65635 95574.625 95574.625 874.7262 874.7262 1220000 -9106.3537 -9106.3537 -9277.0699 -9277.0699 330.26198 330.26198 95680.564 95680.564 -202.24069 -202.24069 Loop time of 20.0834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.865 | 19.865 | 19.865 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044091 | 0.044091 | 0.044091 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548142 ave 548142 max 548142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548142 Ave neighs/atom = 137.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164293686511, Press = 1.07390973895022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1220000 -9106.3537 -9106.3537 -9277.0699 -9277.0699 330.26198 330.26198 95680.564 95680.564 -202.24069 -202.24069 1221000 -9100.2568 -9100.2568 -9275.452 -9275.452 338.92694 338.92694 95676.588 95676.588 12.779007 12.779007 Loop time of 19.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.258 | 19.258 | 19.258 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.79 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547648 ave 547648 max 547648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547648 Ave neighs/atom = 136.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163055954877, Press = 1.06248132532896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1221000 -9100.2568 -9100.2568 -9275.452 -9275.452 338.92694 338.92694 95676.588 95676.588 12.779007 12.779007 1222000 -9096.9823 -9096.9823 -9270.9673 -9270.9673 336.58587 336.58587 95678.776 95678.776 774.44747 774.44747 Loop time of 19.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043326 | 0.043326 | 0.043326 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.79 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547340 ave 547340 max 547340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547340 Ave neighs/atom = 136.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162392974981, Press = 1.07766448616915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1222000 -9096.9823 -9096.9823 -9270.9673 -9270.9673 336.58587 336.58587 95678.776 95678.776 774.44747 774.44747 1223000 -9101.5576 -9101.5576 -9272.9214 -9272.9214 331.51488 331.51488 95646.027 95646.027 955.83762 955.83762 Loop time of 19.9494 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547388 ave 547388 max 547388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547388 Ave neighs/atom = 136.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163116602103, Press = 1.05483031229472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1223000 -9101.5576 -9101.5576 -9272.9214 -9272.9214 331.51488 331.51488 95646.027 95646.027 955.83762 955.83762 1224000 -9096.128 -9096.128 -9271.2309 -9271.2309 338.74833 338.74833 95666.284 95666.284 -27.772462 -27.772462 Loop time of 19.4706 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.359 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.254 | 19.254 | 19.254 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043521 | 0.043521 | 0.043521 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547610 ave 547610 max 547610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547610 Ave neighs/atom = 136.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164951046436, Press = 1.0717371746243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1224000 -9096.128 -9096.128 -9271.2309 -9271.2309 338.74833 338.74833 95666.284 95666.284 -27.772462 -27.772462 1225000 -9103.2671 -9103.2671 -9271.2906 -9271.2906 325.05284 325.05284 95687.484 95687.484 -2422.9091 -2422.9091 Loop time of 19.723 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.479 hours/ns, 50.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043174 | 0.043174 | 0.043174 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547534 ave 547534 max 547534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547534 Ave neighs/atom = 136.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165017552812, Press = 1.08492004440354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1225000 -9103.2671 -9103.2671 -9271.2906 -9271.2906 325.05284 325.05284 95687.484 95687.484 -2422.9091 -2422.9091 1226000 -9095.1421 -9095.1421 -9267.8011 -9267.8011 334.0204 334.0204 95699.76 95699.76 -2166.738 -2166.738 Loop time of 19.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.116 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.735 | 19.735 | 19.735 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.78 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547192 ave 547192 max 547192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547192 Ave neighs/atom = 136.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166203018228, Press = 1.08209574075101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1226000 -9095.1421 -9095.1421 -9267.8011 -9267.8011 334.0204 334.0204 95699.76 95699.76 -2166.738 -2166.738 1227000 -9097.5638 -9097.5638 -9272.7973 -9272.7973 339.00111 339.00111 95702.071 95702.071 -147.04321 -147.04321 Loop time of 19.717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547446 ave 547446 max 547446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547446 Ave neighs/atom = 136.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.166839510048, Press = 1.07276741420488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1227000 -9097.5638 -9097.5638 -9272.7973 -9272.7973 339.00111 339.00111 95702.071 95702.071 -147.04321 -147.04321 1228000 -9102.2498 -9102.2498 -9274.7633 -9274.7633 333.73905 333.73905 95650.576 95650.576 56.455842 56.455842 Loop time of 19.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.695 | 19.695 | 19.695 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043821 | 0.043821 | 0.043821 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15489 | 0.15489 | 0.15489 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547328 ave 547328 max 547328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547328 Ave neighs/atom = 136.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165600456728, Press = 1.08664741466137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1228000 -9102.2498 -9102.2498 -9274.7633 -9274.7633 333.73905 333.73905 95650.576 95650.576 56.455842 56.455842 1229000 -9105.9935 -9105.9935 -9276.9956 -9276.9956 330.81514 330.81514 95768.862 95768.862 -2064.0277 -2064.0277 Loop time of 19.3919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.176 | 19.176 | 19.176 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043424 | 0.043424 | 0.043424 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547414 ave 547414 max 547414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547414 Ave neighs/atom = 136.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164927315064, Press = 1.07099340235325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1229000 -9105.9935 -9105.9935 -9276.9956 -9276.9956 330.81514 330.81514 95768.862 95768.862 -2064.0277 -2064.0277 1230000 -9100.6933 -9100.6933 -9273.6116 -9273.6116 334.52207 334.52207 95733.515 95733.515 -2467.6193 -2467.6193 Loop time of 18.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042522 | 0.042522 | 0.042522 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546894 ave 546894 max 546894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546894 Ave neighs/atom = 136.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163221915413, Press = 1.06966132047301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1230000 -9100.6933 -9100.6933 -9273.6116 -9273.6116 334.52207 334.52207 95733.515 95733.515 -2467.6193 -2467.6193 1231000 -9101.5863 -9101.5863 -9276.2474 -9276.2474 337.89366 337.89366 95695.589 95695.589 1313.7792 1313.7792 Loop time of 19.9453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.728 | 19.728 | 19.728 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.77 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547180 ave 547180 max 547180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547180 Ave neighs/atom = 136.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162525221169, Press = 1.0810421464122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1231000 -9101.5863 -9101.5863 -9276.2474 -9276.2474 337.89366 337.89366 95695.589 95695.589 1313.7792 1313.7792 1232000 -9102.375 -9102.375 -9272.7881 -9272.7881 329.67581 329.67581 95681.052 95681.052 -725.57304 -725.57304 Loop time of 19.393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.177 | 19.177 | 19.177 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043149 | 0.043149 | 0.043149 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547222 ave 547222 max 547222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547222 Ave neighs/atom = 136.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164655463539, Press = 1.09736401983105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1232000 -9102.375 -9102.375 -9272.7881 -9272.7881 329.67581 329.67581 95681.052 95681.052 -725.57304 -725.57304 1233000 -9100.689 -9100.689 -9275.8658 -9275.8658 338.89148 338.89148 95615.287 95615.287 4067.7519 4067.7519 Loop time of 19.7615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043831 | 0.043831 | 0.043831 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.78 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547562 ave 547562 max 547562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547562 Ave neighs/atom = 136.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165250450262, Press = 1.08488093389843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1233000 -9100.689 -9100.689 -9275.8658 -9275.8658 338.89148 338.89148 95615.287 95615.287 4067.7519 4067.7519 1234000 -9110.9074 -9110.9074 -9278.3538 -9278.3538 323.93645 323.93645 95650.551 95650.551 -999.64036 -999.64036 Loop time of 19.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.370 hours/ns, 51.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043203 | 0.043203 | 0.043203 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547948 ave 547948 max 547948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547948 Ave neighs/atom = 136.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.164244962929, Press = 1.06321841123661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1234000 -9110.9074 -9110.9074 -9278.3538 -9278.3538 323.93645 323.93645 95650.551 95650.551 -999.64036 -999.64036 1235000 -9099.8629 -9099.8629 -9272.4714 -9272.4714 333.92294 333.92294 95717.975 95717.975 -1939.1196 -1939.1196 Loop time of 19.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.48 | 19.48 | 19.48 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.22 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.79 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547564 ave 547564 max 547564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547564 Ave neighs/atom = 136.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163037684999, Press = 1.06064981560583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1235000 -9099.8629 -9099.8629 -9272.4714 -9272.4714 333.92294 333.92294 95717.975 95717.975 -1939.1196 -1939.1196 1236000 -9102.5887 -9102.5887 -9271.4924 -9271.4924 326.75561 326.75561 95609.819 95609.819 -547.75259 -547.75259 Loop time of 19.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.023 | 19.023 | 19.023 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547074 ave 547074 max 547074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547074 Ave neighs/atom = 136.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16161199814, Press = 1.06244388564713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1236000 -9102.5887 -9102.5887 -9271.4924 -9271.4924 326.75561 326.75561 95609.819 95609.819 -547.75259 -547.75259 1237000 -9103.3754 -9103.3754 -9277.2621 -9277.2621 336.39564 336.39564 95728.673 95728.673 -2983.5473 -2983.5473 Loop time of 20.3272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.250 ns/day, 5.646 hours/ns, 49.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.105 | 20.105 | 20.105 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 0.22 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.78 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547962 ave 547962 max 547962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547962 Ave neighs/atom = 136.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162511929734, Press = 1.06867108292658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1237000 -9103.3754 -9103.3754 -9277.2621 -9277.2621 336.39564 336.39564 95728.673 95728.673 -2983.5473 -2983.5473 1238000 -9100.7044 -9100.7044 -9275.0784 -9275.0784 337.33819 337.33819 95739.261 95739.261 -1970.7235 -1970.7235 Loop time of 19.7713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.554 | 19.554 | 19.554 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043476 | 0.043476 | 0.043476 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546948 ave 546948 max 546948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546948 Ave neighs/atom = 136.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162039536136, Press = 1.05427930295719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1238000 -9100.7044 -9100.7044 -9275.0784 -9275.0784 337.33819 337.33819 95739.261 95739.261 -1970.7235 -1970.7235 1239000 -9107.3321 -9107.3321 -9277.7041 -9277.7041 329.59618 329.59618 95748.399 95748.399 -731.43659 -731.43659 Loop time of 19.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043689 | 0.043689 | 0.043689 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.78 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546788 ave 546788 max 546788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546788 Ave neighs/atom = 136.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16088277305, Press = 1.06204888531581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1239000 -9107.3321 -9107.3321 -9277.7041 -9277.7041 329.59618 329.59618 95748.399 95748.399 -731.43659 -731.43659 1240000 -9101.0994 -9101.0994 -9272.5649 -9272.5649 331.71169 331.71169 95739.883 95739.883 -1454.2938 -1454.2938 Loop time of 19.8401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.22 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546974 ave 546974 max 546974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546974 Ave neighs/atom = 136.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160167890507, Press = 1.04270658907859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1240000 -9101.0994 -9101.0994 -9272.5649 -9272.5649 331.71169 331.71169 95739.883 95739.883 -1454.2938 -1454.2938 1241000 -9101.3462 -9101.3462 -9271.439 -9271.439 329.05598 329.05598 95686.793 95686.793 -803.92487 -803.92487 Loop time of 19.3392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.372 hours/ns, 51.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.124 | 19.124 | 19.124 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.79 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546920 ave 546920 max 546920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546920 Ave neighs/atom = 136.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158925670705, Press = 1.03592031345813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1241000 -9101.3462 -9101.3462 -9271.439 -9271.439 329.05598 329.05598 95686.793 95686.793 -803.92487 -803.92487 1242000 -9103.1332 -9103.1332 -9272.4792 -9272.4792 327.61139 327.61139 95669.278 95669.278 -213.13301 -213.13301 Loop time of 19.8484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547368 ave 547368 max 547368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547368 Ave neighs/atom = 136.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158082368857, Press = 1.06819249951649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1242000 -9103.1332 -9103.1332 -9272.4792 -9272.4792 327.61139 327.61139 95669.278 95669.278 -213.13301 -213.13301 1243000 -9104.4733 -9104.4733 -9278.8168 -9278.8168 337.2794 337.2794 95703.933 95703.933 213.21933 213.21933 Loop time of 19.5779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.078 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.361 | 19.361 | 19.361 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.79 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547740 ave 547740 max 547740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547740 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157569419308, Press = 1.04698586837993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1243000 -9104.4733 -9104.4733 -9278.8168 -9278.8168 337.2794 337.2794 95703.933 95703.933 213.21933 213.21933 1244000 -9096.5926 -9096.5926 -9270.4939 -9270.4939 336.42386 336.42386 95666.777 95666.777 1450.0709 1450.0709 Loop time of 20.229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.77 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546972 ave 546972 max 546972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546972 Ave neighs/atom = 136.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157403088006, Press = 1.07620655133442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1244000 -9096.5926 -9096.5926 -9270.4939 -9270.4939 336.42386 336.42386 95666.777 95666.777 1450.0709 1450.0709 1245000 -9100.1931 -9100.1931 -9276.8073 -9276.8073 341.67223 341.67223 95684.334 95684.334 -200.21508 -200.21508 Loop time of 19.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.243 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.927 | 18.927 | 18.927 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04305 | 0.04305 | 0.04305 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547340 ave 547340 max 547340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547340 Ave neighs/atom = 136.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157308672317, Press = 1.07384354453409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1245000 -9100.1931 -9100.1931 -9276.8073 -9276.8073 341.67223 341.67223 95684.334 95684.334 -200.21508 -200.21508 1246000 -9105.2826 -9105.2826 -9277.0466 -9277.0466 332.28897 332.28897 95700.964 95700.964 10.951141 10.951141 Loop time of 20.0717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.853 | 19.853 | 19.853 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547318 ave 547318 max 547318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547318 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158391583336, Press = 1.03881956398515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1246000 -9105.2826 -9105.2826 -9277.0466 -9277.0466 332.28897 332.28897 95700.964 95700.964 10.951141 10.951141 1247000 -9097.4879 -9097.4879 -9272.21 -9272.21 338.01191 338.01191 95556.095 95556.095 1774.0341 1774.0341 Loop time of 20.5396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.207 ns/day, 5.705 hours/ns, 48.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.299 | 20.299 | 20.299 | 0.0 | 98.83 Neigh | 0.018457 | 0.018457 | 0.018457 | 0.0 | 0.09 Comm | 0.044537 | 0.044537 | 0.044537 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.77 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547888 ave 547888 max 547888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547888 Ave neighs/atom = 136.972 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158734365411, Press = 1.0521046528442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1247000 -9097.4879 -9097.4879 -9272.21 -9272.21 338.01191 338.01191 95556.095 95556.095 1774.0341 1774.0341 1248000 -9103.8964 -9103.8964 -9276.6071 -9276.6071 334.12062 334.12062 95644.223 95644.223 -1731.5785 -1731.5785 Loop time of 20.2405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.02 | 20.02 | 20.02 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.77 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547642 ave 547642 max 547642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547642 Ave neighs/atom = 136.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158737691804, Press = 1.04625380355779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1248000 -9103.8964 -9103.8964 -9276.6071 -9276.6071 334.12062 334.12062 95644.223 95644.223 -1731.5785 -1731.5785 1249000 -9097.3811 -9097.3811 -9271.7541 -9271.7541 337.33638 337.33638 95616.321 95616.321 581.73143 581.73143 Loop time of 19.2899 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043736 | 0.043736 | 0.043736 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547486 ave 547486 max 547486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547486 Ave neighs/atom = 136.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158721268101, Press = 1.05479916306166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1249000 -9097.3811 -9097.3811 -9271.7541 -9271.7541 337.33638 337.33638 95616.321 95616.321 581.73143 581.73143 1250000 -9103.829 -9103.829 -9276.5555 -9276.5555 334.15106 334.15106 95669.214 95669.214 -1166.8194 -1166.8194 Loop time of 19.9037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.668 | 19.668 | 19.668 | 0.0 | 98.81 Neigh | 0.016967 | 0.016967 | 0.016967 | 0.0 | 0.09 Comm | 0.044111 | 0.044111 | 0.044111 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.78 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547194 ave 547194 max 547194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547194 Ave neighs/atom = 136.798 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159650875808, Press = 1.07424019032876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1250000 -9103.829 -9103.829 -9276.5555 -9276.5555 334.15106 334.15106 95669.214 95669.214 -1166.8194 -1166.8194 1251000 -9092.7521 -9092.7521 -9268.2802 -9268.2802 339.57104 339.57104 95706.761 95706.761 -1780.463 -1780.463 Loop time of 19.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.751 | 19.751 | 19.751 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043745 | 0.043745 | 0.043745 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.78 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547394 ave 547394 max 547394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547394 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161022426847, Press = 1.05024389639607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1251000 -9092.7521 -9092.7521 -9268.2802 -9268.2802 339.57104 339.57104 95706.761 95706.761 -1780.463 -1780.463 1252000 -9106.245 -9106.245 -9276.2882 -9276.2882 328.96005 328.96005 95659.936 95659.936 -1303.2458 -1303.2458 Loop time of 19.8591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.64 | 19.64 | 19.64 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.79 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547326 ave 547326 max 547326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547326 Ave neighs/atom = 136.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161612609919, Press = 1.06074212156115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1252000 -9106.245 -9106.245 -9276.2882 -9276.2882 328.96005 328.96005 95659.936 95659.936 -1303.2458 -1303.2458 1253000 -9099.8144 -9099.8144 -9273.4073 -9273.4073 335.82726 335.82726 95623.907 95623.907 1542.4907 1542.4907 Loop time of 19.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.439 hours/ns, 51.069 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043521 | 0.043521 | 0.043521 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547428 ave 547428 max 547428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547428 Ave neighs/atom = 136.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160402945988, Press = 1.05297111755682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1253000 -9099.8144 -9099.8144 -9273.4073 -9273.4073 335.82726 335.82726 95623.907 95623.907 1542.4907 1542.4907 1254000 -9111.4583 -9111.4583 -9281.0963 -9281.0963 328.17627 328.17627 95667.684 95667.684 -383.92186 -383.92186 Loop time of 19.9935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.016 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.771 | 19.771 | 19.771 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04401 | 0.04401 | 0.04401 | 0.0 | 0.22 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.79 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547654 ave 547654 max 547654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547654 Ave neighs/atom = 136.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159141452858, Press = 1.05506565790004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1254000 -9111.4583 -9111.4583 -9281.0963 -9281.0963 328.17627 328.17627 95667.684 95667.684 -383.92186 -383.92186 1255000 -9101.3068 -9101.3068 -9275.7119 -9275.7119 337.39846 337.39846 95661.449 95661.449 -307.60558 -307.60558 Loop time of 20.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.598 hours/ns, 49.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.935 | 19.935 | 19.935 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.77 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547460 ave 547460 max 547460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547460 Ave neighs/atom = 136.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15786692391, Press = 1.0346163834737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1255000 -9101.3068 -9101.3068 -9275.7119 -9275.7119 337.39846 337.39846 95661.449 95661.449 -307.60558 -307.60558 1256000 -9106.7928 -9106.7928 -9278.0713 -9278.0713 331.34985 331.34985 95646.4 95646.4 -527.19659 -527.19659 Loop time of 19.4825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.267 | 19.267 | 19.267 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547686 ave 547686 max 547686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547686 Ave neighs/atom = 136.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15729913226, Press = 1.02186246527183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1256000 -9106.7928 -9106.7928 -9278.0713 -9278.0713 331.34985 331.34985 95646.4 95646.4 -527.19659 -527.19659 1257000 -9098.4455 -9098.4455 -9274.1533 -9274.1533 339.9188 339.9188 95775.913 95775.913 -1990.198 -1990.198 Loop time of 19.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.499 hours/ns, 50.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.575 | 19.575 | 19.575 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.80 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547396 ave 547396 max 547396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547396 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157369186425, Press = 1.04184345071181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1257000 -9098.4455 -9098.4455 -9274.1533 -9274.1533 339.9188 339.9188 95775.913 95775.913 -1990.198 -1990.198 1258000 -9102.454 -9102.454 -9275.7359 -9275.7359 335.22562 335.22562 95601.948 95601.948 4041.5564 4041.5564 Loop time of 19.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 4.369 ns/day, 5.493 hours/ns, 50.572 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.556 | 19.556 | 19.556 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.78 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546724 ave 546724 max 546724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546724 Ave neighs/atom = 136.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157798274761, Press = 1.05698727654761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1258000 -9102.454 -9102.454 -9275.7359 -9275.7359 335.22562 335.22562 95601.948 95601.948 4041.5564 4041.5564 1259000 -9099.488 -9099.488 -9273.1908 -9273.1908 336.03994 336.03994 95690.658 95690.658 1425.6734 1425.6734 Loop time of 19.4611 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.245 | 19.245 | 19.245 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04386 | 0.04386 | 0.04386 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548140 ave 548140 max 548140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548140 Ave neighs/atom = 137.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158345044183, Press = 1.07584495528667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1259000 -9099.488 -9099.488 -9273.1908 -9273.1908 336.03994 336.03994 95690.658 95690.658 1425.6734 1425.6734 1260000 -9105.1826 -9105.1826 -9276.5395 -9276.5395 331.50161 331.50161 95777.749 95777.749 -3003.2953 -3003.2953 Loop time of 19.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.478 | 19.478 | 19.478 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547282 ave 547282 max 547282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547282 Ave neighs/atom = 136.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157245691295, Press = 1.03696324661763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1260000 -9105.1826 -9105.1826 -9276.5395 -9276.5395 331.50161 331.50161 95777.749 95777.749 -3003.2953 -3003.2953 1261000 -9099.3949 -9099.3949 -9273.8593 -9273.8593 337.51324 337.51324 95695.794 95695.794 -1576.4472 -1576.4472 Loop time of 20.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.574 hours/ns, 49.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 98.75 Neigh | 0.031528 | 0.031528 | 0.031528 | 0.0 | 0.16 Comm | 0.044262 | 0.044262 | 0.044262 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15541 | 0.15541 | 0.15541 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547352 ave 547352 max 547352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547352 Ave neighs/atom = 136.838 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156854887656, Press = 1.0476055295926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1261000 -9099.3949 -9099.3949 -9273.8593 -9273.8593 337.51324 337.51324 95695.794 95695.794 -1576.4472 -1576.4472 1262000 -9104.0884 -9104.0884 -9275.0799 -9275.0799 330.79455 330.79455 95663.641 95663.641 -180.36263 -180.36263 Loop time of 19.9741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.326 ns/day, 5.548 hours/ns, 50.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.756 | 19.756 | 19.756 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15484 | 0.15484 | 0.15484 | 0.0 | 0.78 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547218 ave 547218 max 547218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547218 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156263099168, Press = 1.02387519231277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1262000 -9104.0884 -9104.0884 -9275.0799 -9275.0799 330.79455 330.79455 95663.641 95663.641 -180.36263 -180.36263 1263000 -9099.1197 -9099.1197 -9273.0486 -9273.0486 336.4772 336.4772 95663.51 95663.51 1113.1205 1113.1205 Loop time of 19.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15582 | 0.15582 | 0.15582 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547514 ave 547514 max 547514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547514 Ave neighs/atom = 136.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157020420281, Press = 1.03823062025521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1263000 -9099.1197 -9099.1197 -9273.0486 -9273.0486 336.4772 336.4772 95663.51 95663.51 1113.1205 1113.1205 1264000 -9104.8577 -9104.8577 -9278.8126 -9278.8126 336.52755 336.52755 95644.976 95644.976 1342.3176 1342.3176 Loop time of 20.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.574 hours/ns, 49.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.85 | 19.85 | 19.85 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.77 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547344 ave 547344 max 547344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547344 Ave neighs/atom = 136.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156370191016, Press = 1.02529718220355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1264000 -9104.8577 -9104.8577 -9278.8126 -9278.8126 336.52755 336.52755 95644.976 95644.976 1342.3176 1342.3176 1265000 -9104.5119 -9104.5119 -9279.8807 -9279.8807 339.26275 339.26275 95669.515 95669.515 -3753.5572 -3753.5572 Loop time of 19.965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.328 ns/day, 5.546 hours/ns, 50.088 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.747 | 19.747 | 19.747 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547582 ave 547582 max 547582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547582 Ave neighs/atom = 136.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154345530838, Press = 1.03795161602348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1265000 -9104.5119 -9104.5119 -9279.8807 -9279.8807 339.26275 339.26275 95669.515 95669.515 -3753.5572 -3753.5572 1266000 -9097.061 -9097.061 -9271.5476 -9271.5476 337.55618 337.55618 95668.212 95668.212 -803.16471 -803.16471 Loop time of 19.582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.439 hours/ns, 51.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.366 | 19.366 | 19.366 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547650 ave 547650 max 547650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547650 Ave neighs/atom = 136.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154889798489, Press = 1.02247987681882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1266000 -9097.061 -9097.061 -9271.5476 -9271.5476 337.55618 337.55618 95668.212 95668.212 -803.16471 -803.16471 1267000 -9100.7038 -9100.7038 -9273.9656 -9273.9656 335.18666 335.18666 95663.613 95663.613 -2684.3757 -2684.3757 Loop time of 19.3972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.164 | 19.164 | 19.164 | 0.0 | 98.80 Neigh | 0.018333 | 0.018333 | 0.018333 | 0.0 | 0.09 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548174 ave 548174 max 548174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548174 Ave neighs/atom = 137.043 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153825065677, Press = 1.03345615400827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1267000 -9100.7038 -9100.7038 -9273.9656 -9273.9656 335.18666 335.18666 95663.613 95663.613 -2684.3757 -2684.3757 1268000 -9105.5451 -9105.5451 -9277.4523 -9277.4523 332.56623 332.56623 95574.592 95574.592 449.7644 449.7644 Loop time of 19.735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.505 | 19.505 | 19.505 | 0.0 | 98.83 Neigh | 0.013234 | 0.013234 | 0.013234 | 0.0 | 0.07 Comm | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548094 ave 548094 max 548094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548094 Ave neighs/atom = 137.024 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153064611361, Press = 1.0219482454384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1268000 -9105.5451 -9105.5451 -9277.4523 -9277.4523 332.56623 332.56623 95574.592 95574.592 449.7644 449.7644 1269000 -9105.8968 -9105.8968 -9274.5011 -9274.5011 326.17642 326.17642 95623.843 95623.843 1238.3442 1238.3442 Loop time of 19.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.612 | 19.612 | 19.612 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.78 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548064 ave 548064 max 548064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548064 Ave neighs/atom = 137.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153001575948, Press = 1.02712906231863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1269000 -9105.8968 -9105.8968 -9274.5011 -9274.5011 326.17642 326.17642 95623.843 95623.843 1238.3442 1238.3442 1270000 -9098.5538 -9098.5538 -9273.7103 -9273.7103 338.85213 338.85213 95724.408 95724.408 -1029.1195 -1029.1195 Loop time of 19.8488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044057 | 0.044057 | 0.044057 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.78 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547480 ave 547480 max 547480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547480 Ave neighs/atom = 136.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153021595733, Press = 1.02909747015523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1270000 -9098.5538 -9098.5538 -9273.7103 -9273.7103 338.85213 338.85213 95724.408 95724.408 -1029.1195 -1029.1195 1271000 -9104.3086 -9104.3086 -9275.1686 -9275.1686 330.54027 330.54027 95701.162 95701.162 650.41357 650.41357 Loop time of 19.9813 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043694 | 0.043694 | 0.043694 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.78 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547382 ave 547382 max 547382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547382 Ave neighs/atom = 136.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153520972006, Press = 1.02434565319092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1271000 -9104.3086 -9104.3086 -9275.1686 -9275.1686 330.54027 330.54027 95701.162 95701.162 650.41357 650.41357 1272000 -9099.6214 -9099.6214 -9273.3067 -9273.3067 336.00591 336.00591 95661.33 95661.33 146.3794 146.3794 Loop time of 19.6911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.474 | 19.474 | 19.474 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.79 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547314 ave 547314 max 547314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547314 Ave neighs/atom = 136.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154064986444, Press = 1.01698313516012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1272000 -9099.6214 -9099.6214 -9273.3067 -9273.3067 336.00591 336.00591 95661.33 95661.33 146.3794 146.3794 1273000 -9102.2738 -9102.2738 -9273.6373 -9273.6373 331.51422 331.51422 95632.053 95632.053 -283.62146 -283.62146 Loop time of 19.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.463 hours/ns, 50.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04405 | 0.04405 | 0.04405 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15427 | 0.15427 | 0.15427 | 0.0 | 0.78 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547632 ave 547632 max 547632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547632 Ave neighs/atom = 136.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15516521925, Press = 1.02187095089128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1273000 -9102.2738 -9102.2738 -9273.6373 -9273.6373 331.51422 331.51422 95632.053 95632.053 -283.62146 -283.62146 1274000 -9099.3214 -9099.3214 -9275.592 -9275.592 341.00743 341.00743 95714.425 95714.425 -704.06747 -704.06747 Loop time of 19.6238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.403 ns/day, 5.451 hours/ns, 50.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.388 | 19.388 | 19.388 | 0.0 | 98.80 Neigh | 0.018424 | 0.018424 | 0.018424 | 0.0 | 0.09 Comm | 0.043868 | 0.043868 | 0.043868 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.79 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547172 ave 547172 max 547172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547172 Ave neighs/atom = 136.793 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155230225635, Press = 1.02486591333607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1274000 -9099.3214 -9099.3214 -9275.592 -9275.592 341.00743 341.00743 95714.425 95714.425 -704.06747 -704.06747 1275000 -9107.4197 -9107.4197 -9277.7715 -9277.7715 329.55719 329.55719 95647.408 95647.408 692.98356 692.98356 Loop time of 19.6131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.395 | 19.395 | 19.395 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043579 | 0.043579 | 0.043579 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547214 ave 547214 max 547214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547214 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154135879825, Press = 1.00237795926975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1275000 -9107.4197 -9107.4197 -9277.7715 -9277.7715 329.55719 329.55719 95647.408 95647.408 692.98356 692.98356 1276000 -9102.288 -9102.288 -9275.7141 -9275.7141 335.50457 335.50457 95719.825 95719.825 -1420.3665 -1420.3665 Loop time of 19.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043999 | 0.043999 | 0.043999 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.78 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547678 ave 547678 max 547678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547678 Ave neighs/atom = 136.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154054141727, Press = 1.00051615836506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1276000 -9102.288 -9102.288 -9275.7141 -9275.7141 335.50457 335.50457 95719.825 95719.825 -1420.3665 -1420.3665 1277000 -9094.8437 -9094.8437 -9270.7363 -9270.7363 340.2763 340.2763 95666.14 95666.14 -2112.392 -2112.392 Loop time of 19.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.37 | 19.37 | 19.37 | 0.0 | 98.83 Neigh | 0.013312 | 0.013312 | 0.013312 | 0.0 | 0.07 Comm | 0.043703 | 0.043703 | 0.043703 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.78 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548024 ave 548024 max 548024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548024 Ave neighs/atom = 137.006 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154459033094, Press = 1.00544607687665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1277000 -9094.8437 -9094.8437 -9270.7363 -9270.7363 340.2763 340.2763 95666.14 95666.14 -2112.392 -2112.392 1278000 -9106.0796 -9106.0796 -9275.9938 -9275.9938 328.71056 328.71056 95570.131 95570.131 2467.424 2467.424 Loop time of 19.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.315 | 19.315 | 19.315 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043411 | 0.043411 | 0.043411 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547650 ave 547650 max 547650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547650 Ave neighs/atom = 136.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1558657878, Press = 0.998364341004599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1278000 -9106.0796 -9106.0796 -9275.9938 -9275.9938 328.71056 328.71056 95570.131 95570.131 2467.424 2467.424 1279000 -9097.5246 -9097.5246 -9273.4266 -9273.4266 340.29434 340.29434 95698.383 95698.383 -1623.785 -1623.785 Loop time of 19.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.489 hours/ns, 50.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.522 | 19.522 | 19.522 | 0.0 | 98.80 Neigh | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.09 Comm | 0.044029 | 0.044029 | 0.044029 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.79 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547084 ave 547084 max 547084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547084 Ave neighs/atom = 136.771 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156864287642, Press = 1.02878065367104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1279000 -9097.5246 -9097.5246 -9273.4266 -9273.4266 340.29434 340.29434 95698.383 95698.383 -1623.785 -1623.785 1280000 -9105.4725 -9105.4725 -9275.9198 -9275.9198 329.74178 329.74178 95644.914 95644.914 -644.16933 -644.16933 Loop time of 19.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.713 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.502 | 19.502 | 19.502 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043431 | 0.043431 | 0.043431 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547422 ave 547422 max 547422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547422 Ave neighs/atom = 136.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158243509458, Press = 1.03273786301444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1280000 -9105.4725 -9105.4725 -9275.9198 -9275.9198 329.74178 329.74178 95644.914 95644.914 -644.16933 -644.16933 1281000 -9097.7005 -9097.7005 -9273.0779 -9273.0779 339.27933 339.27933 95663.604 95663.604 -3605.6331 -3605.6331 Loop time of 19.4505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 98.73 Neigh | 0.031455 | 0.031455 | 0.031455 | 0.0 | 0.16 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.78 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547726 ave 547726 max 547726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547726 Ave neighs/atom = 136.931 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158870075923, Press = 1.03379692835682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1281000 -9097.7005 -9097.7005 -9273.0779 -9273.0779 339.27933 339.27933 95663.604 95663.604 -3605.6331 -3605.6331 1282000 -9104.6994 -9104.6994 -9275.7532 -9275.7532 330.91511 330.91511 95664.682 95664.682 -1075.1306 -1075.1306 Loop time of 19.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.116 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.347 | 19.347 | 19.347 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043535 | 0.043535 | 0.043535 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.78 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547590 ave 547590 max 547590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547590 Ave neighs/atom = 136.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159801863742, Press = 1.00141691931756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1282000 -9104.6994 -9104.6994 -9275.7532 -9275.7532 330.91511 330.91511 95664.682 95664.682 -1075.1306 -1075.1306 1283000 -9100.5058 -9100.5058 -9276.8352 -9276.8352 341.1211 341.1211 95697.955 95697.955 -583.83506 -583.83506 Loop time of 18.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 0.23 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.82 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547254 ave 547254 max 547254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547254 Ave neighs/atom = 136.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160032076532, Press = 1.01625889096718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1283000 -9100.5058 -9100.5058 -9276.8352 -9276.8352 341.1211 341.1211 95697.955 95697.955 -583.83506 -583.83506 1284000 -9105.4565 -9105.4565 -9275.9738 -9275.9738 329.8772 329.8772 95653.184 95653.184 7.7472136 7.7472136 Loop time of 18.6967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.485 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.485 | 18.485 | 18.485 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042595 | 0.042595 | 0.042595 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547188 ave 547188 max 547188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547188 Ave neighs/atom = 136.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158683746879, Press = 1.00475261832445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1284000 -9105.4565 -9105.4565 -9275.9738 -9275.9738 329.8772 329.8772 95653.184 95653.184 7.7472136 7.7472136 1285000 -9107.7493 -9107.7493 -9277.3834 -9277.3834 328.16854 328.16854 95603.014 95603.014 10.627498 10.627498 Loop time of 18.932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.706 | 18.706 | 18.706 | 0.0 | 98.81 Neigh | 0.01304 | 0.01304 | 0.01304 | 0.0 | 0.07 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547382 ave 547382 max 547382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547382 Ave neighs/atom = 136.845 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158307267312, Press = 1.00135160021803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1285000 -9107.7493 -9107.7493 -9277.3834 -9277.3834 328.16854 328.16854 95603.014 95603.014 10.627498 10.627498 1286000 -9107.2337 -9107.2337 -9276.3937 -9276.3937 327.25156 327.25156 95659.885 95659.885 -1383.4969 -1383.4969 Loop time of 18.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.461 | 18.461 | 18.461 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547926 ave 547926 max 547926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547926 Ave neighs/atom = 136.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15851967312, Press = 1.02039341549506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1286000 -9107.2337 -9107.2337 -9276.3937 -9276.3937 327.25156 327.25156 95659.885 95659.885 -1383.4969 -1383.4969 1287000 -9102.033 -9102.033 -9278.3464 -9278.3464 341.09018 341.09018 95644.38 95644.38 -1240.1255 -1240.1255 Loop time of 18.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.008 | 18.008 | 18.008 | 0.0 | 98.79 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 0.07 Comm | 0.041927 | 0.041927 | 0.041927 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.81 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547320 ave 547320 max 547320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547320 Ave neighs/atom = 136.83 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157934648569, Press = 1.00212128122555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1287000 -9102.033 -9102.033 -9278.3464 -9278.3464 341.09018 341.09018 95644.38 95644.38 -1240.1255 -1240.1255 1288000 -9110.3373 -9110.3373 -9280.8904 -9280.8904 329.94664 329.94664 95729.621 95729.621 -3451.9345 -3451.9345 Loop time of 18.2799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.071 | 18.071 | 18.071 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547574 ave 547574 max 547574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547574 Ave neighs/atom = 136.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156420493346, Press = 1.00286920755447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1288000 -9110.3373 -9110.3373 -9280.8904 -9280.8904 329.94664 329.94664 95729.621 95729.621 -3451.9345 -3451.9345 1289000 -9102.1276 -9102.1276 -9276.7349 -9276.7349 337.78963 337.78963 95648.219 95648.219 -992.79181 -992.79181 Loop time of 19.1692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.955 | 18.955 | 18.955 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043094 | 0.043094 | 0.043094 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547242 ave 547242 max 547242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547242 Ave neighs/atom = 136.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154965739773, Press = 0.997637073745627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1289000 -9102.1276 -9102.1276 -9276.7349 -9276.7349 337.78963 337.78963 95648.219 95648.219 -992.79181 -992.79181 1290000 -9105.8438 -9105.8438 -9278.8603 -9278.8603 334.71213 334.71213 95642.057 95642.057 1736.337 1736.337 Loop time of 17.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.932 hours/ns, 56.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.83 Other | | 0.01819 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547994 ave 547994 max 547994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547994 Ave neighs/atom = 136.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154955768905, Press = 1.01357997986563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1290000 -9105.8438 -9105.8438 -9278.8603 -9278.8603 334.71213 334.71213 95642.057 95642.057 1736.337 1736.337 1291000 -9106.3024 -9106.3024 -9279.4795 -9279.4795 335.02275 335.02275 95713.592 95713.592 2053.5503 2053.5503 Loop time of 18.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04244 | 0.04244 | 0.04244 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547494 ave 547494 max 547494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547494 Ave neighs/atom = 136.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155357349539, Press = 0.990894688961381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1291000 -9106.3024 -9106.3024 -9279.4795 -9279.4795 335.02275 335.02275 95713.592 95713.592 2053.5503 2053.5503 1292000 -9101.5328 -9101.5328 -9272.8907 -9272.8907 331.50346 331.50346 95764.561 95764.561 -3421.7822 -3421.7822 Loop time of 18.0645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.357 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.856 | 17.856 | 17.856 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041713 | 0.041713 | 0.041713 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547286 ave 547286 max 547286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547286 Ave neighs/atom = 136.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155049717582, Press = 0.994552557705258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1292000 -9101.5328 -9101.5328 -9272.8907 -9272.8907 331.50346 331.50346 95764.561 95764.561 -3421.7822 -3421.7822 1293000 -9111.5101 -9111.5101 -9276.697 -9276.697 319.56523 319.56523 95670.766 95670.766 308.02612 308.02612 Loop time of 18.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.637 | 18.637 | 18.637 | 0.0 | 98.77 Neigh | 0.018375 | 0.018375 | 0.018375 | 0.0 | 0.10 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547522 ave 547522 max 547522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547522 Ave neighs/atom = 136.881 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15287426225, Press = 1.00119429736882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1293000 -9111.5101 -9111.5101 -9276.697 -9276.697 319.56523 319.56523 95670.766 95670.766 308.02612 308.02612 1294000 -9103.8466 -9103.8466 -9274.3044 -9274.3044 329.76213 329.76213 95625.666 95625.666 147.02442 147.02442 Loop time of 18.3642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.155 | 18.155 | 18.155 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041813 | 0.041813 | 0.041813 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547216 ave 547216 max 547216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547216 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152627325568, Press = 1.01383463009962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1294000 -9103.8466 -9103.8466 -9274.3044 -9274.3044 329.76213 329.76213 95625.666 95625.666 147.02442 147.02442 1295000 -9103.7166 -9103.7166 -9276.6733 -9276.6733 334.5964 334.5964 95709.589 95709.589 2196.3751 2196.3751 Loop time of 18.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.709 | 18.709 | 18.709 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547618 ave 547618 max 547618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547618 Ave neighs/atom = 136.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1516497143, Press = 0.99157791816844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1295000 -9103.7166 -9103.7166 -9276.6733 -9276.6733 334.5964 334.5964 95709.589 95709.589 2196.3751 2196.3751 1296000 -9112.0636 -9112.0636 -9282.8835 -9282.8835 330.46277 330.46277 95864.159 95864.159 -5025.6888 -5025.6888 Loop time of 18.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042749 | 0.042749 | 0.042749 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547402 ave 547402 max 547402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547402 Ave neighs/atom = 136.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150452486384, Press = 0.996465116170113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1296000 -9112.0636 -9112.0636 -9282.8835 -9282.8835 330.46277 330.46277 95864.159 95864.159 -5025.6888 -5025.6888 1297000 -9108.0922 -9108.0922 -9278.605 -9278.605 329.86846 329.86846 95789.973 95789.973 -2610.9812 -2610.9812 Loop time of 18.4855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.096 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 98.76 Neigh | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.10 Comm | 0.042261 | 0.042261 | 0.042261 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547318 ave 547318 max 547318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547318 Ave neighs/atom = 136.829 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150482804833, Press = 1.00121385615876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1297000 -9108.0922 -9108.0922 -9278.605 -9278.605 329.86846 329.86846 95789.973 95789.973 -2610.9812 -2610.9812 1298000 -9104.7958 -9104.7958 -9277.0132 -9277.0132 333.16618 333.16618 95690.181 95690.181 1417.755 1417.755 Loop time of 18.6274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.174 hours/ns, 53.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.413 | 18.413 | 18.413 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546930 ave 546930 max 546930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546930 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151512001221, Press = 0.980617931134144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1298000 -9104.7958 -9104.7958 -9277.0132 -9277.0132 333.16618 333.16618 95690.181 95690.181 1417.755 1417.755 1299000 -9107.5924 -9107.5924 -9277.9336 -9277.9336 329.53656 329.53656 95744.074 95744.074 -587.39173 -587.39173 Loop time of 18.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.119 hours/ns, 54.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.216 | 18.216 | 18.216 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547460 ave 547460 max 547460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547460 Ave neighs/atom = 136.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152581440643, Press = 0.965195406843493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1299000 -9107.5924 -9107.5924 -9277.9336 -9277.9336 329.53656 329.53656 95744.074 95744.074 -587.39173 -587.39173 1300000 -9096.3598 -9096.3598 -9271.4041 -9271.4041 338.63498 338.63498 95769.815 95769.815 20.964776 20.964776 Loop time of 18.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.182 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.227 | 18.227 | 18.227 | 0.0 | 98.76 Neigh | 0.018777 | 0.018777 | 0.018777 | 0.0 | 0.10 Comm | 0.042331 | 0.042331 | 0.042331 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547302 ave 547302 max 547302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547302 Ave neighs/atom = 136.826 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154189976082, Press = 1.01265355985804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1300000 -9096.3598 -9096.3598 -9271.4041 -9271.4041 338.63498 338.63498 95769.815 95769.815 20.964776 20.964776 1301000 -9108.7891 -9108.7891 -9281.6796 -9281.6796 334.46848 334.46848 95764.191 95764.191 -883.45638 -883.45638 Loop time of 18.7586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.309 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042681 | 0.042681 | 0.042681 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546870 ave 546870 max 546870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546870 Ave neighs/atom = 136.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154883833076, Press = 0.977819002636178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1301000 -9108.7891 -9108.7891 -9281.6796 -9281.6796 334.46848 334.46848 95764.191 95764.191 -883.45638 -883.45638 1302000 -9103.6988 -9103.6988 -9277.1127 -9277.1127 335.48088 335.48088 95838.258 95838.258 -1355.4393 -1355.4393 Loop time of 18.8817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547008 ave 547008 max 547008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547008 Ave neighs/atom = 136.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1556587598, Press = 0.981407853198286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1302000 -9103.6988 -9103.6988 -9277.1127 -9277.1127 335.48088 335.48088 95838.258 95838.258 -1355.4393 -1355.4393 1303000 -9106.2169 -9106.2169 -9278.3161 -9278.3161 332.93768 332.93768 95722.988 95722.988 -2425.7738 -2425.7738 Loop time of 18.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.033 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 98.77 Neigh | 0.018354 | 0.018354 | 0.018354 | 0.0 | 0.10 Comm | 0.043035 | 0.043035 | 0.043035 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547308 ave 547308 max 547308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547308 Ave neighs/atom = 136.827 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154775553236, Press = 0.98384219752215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1303000 -9106.2169 -9106.2169 -9278.3161 -9278.3161 332.93768 332.93768 95722.988 95722.988 -2425.7738 -2425.7738 1304000 -9109.3781 -9109.3781 -9279.471 -9279.471 329.05625 329.05625 95679.373 95679.373 1940.0841 1940.0841 Loop time of 18.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.77 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.10 Comm | 0.042462 | 0.042462 | 0.042462 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547238 ave 547238 max 547238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547238 Ave neighs/atom = 136.81 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153675781372, Press = 1.01031455788889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1304000 -9109.3781 -9109.3781 -9279.471 -9279.471 329.05625 329.05625 95679.373 95679.373 1940.0841 1940.0841 1305000 -9106.225 -9106.225 -9278.7541 -9278.7541 333.76935 333.76935 95771.062 95771.062 322.51479 322.51479 Loop time of 18.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042661 | 0.042661 | 0.042661 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547280 ave 547280 max 547280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547280 Ave neighs/atom = 136.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153422201172, Press = 0.997985275868838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1305000 -9106.225 -9106.225 -9278.7541 -9278.7541 333.76935 333.76935 95771.062 95771.062 322.51479 322.51479 1306000 -9109.1615 -9109.1615 -9280.0013 -9280.0013 330.50122 330.50122 95718.901 95718.901 -1039.5944 -1039.5944 Loop time of 18.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.54 | 18.54 | 18.54 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042524 | 0.042524 | 0.042524 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547052 ave 547052 max 547052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547052 Ave neighs/atom = 136.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152923757168, Press = 0.9693342085415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1306000 -9109.1615 -9109.1615 -9280.0013 -9280.0013 330.50122 330.50122 95718.901 95718.901 -1039.5944 -1039.5944 1307000 -9104.8573 -9104.8573 -9281.7481 -9281.7481 342.20717 342.20717 95751.923 95751.923 -1069.1977 -1069.1977 Loop time of 18.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04239 | 0.04239 | 0.04239 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.81 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547330 ave 547330 max 547330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547330 Ave neighs/atom = 136.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153950800493, Press = 0.98312534330298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1307000 -9104.8573 -9104.8573 -9281.7481 -9281.7481 342.20717 342.20717 95751.923 95751.923 -1069.1977 -1069.1977 1308000 -9111.7743 -9111.7743 -9279.6624 -9279.6624 324.791 324.791 95738.205 95738.205 -1906.7923 -1906.7923 Loop time of 18.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042731 | 0.042731 | 0.042731 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547220 ave 547220 max 547220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547220 Ave neighs/atom = 136.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153980422128, Press = 0.96247129406618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1308000 -9111.7743 -9111.7743 -9279.6624 -9279.6624 324.791 324.791 95738.205 95738.205 -1906.7923 -1906.7923 1309000 -9109.3743 -9109.3743 -9278.4133 -9278.4133 327.01744 327.01744 95679.69 95679.69 569.43122 569.43122 Loop time of 19.0834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.852 | 18.852 | 18.852 | 0.0 | 98.79 Neigh | 0.018305 | 0.018305 | 0.018305 | 0.0 | 0.10 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546664 ave 546664 max 546664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546664 Ave neighs/atom = 136.666 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153658424741, Press = 0.990753594437868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1309000 -9109.3743 -9109.3743 -9278.4133 -9278.4133 327.01744 327.01744 95679.69 95679.69 569.43122 569.43122 1310000 -9108.0939 -9108.0939 -9277.009 -9277.009 326.77772 326.77772 95683.88 95683.88 2469.9969 2469.9969 Loop time of 18.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 98.77 Neigh | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.10 Comm | 0.0426 | 0.0426 | 0.0426 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547454 ave 547454 max 547454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547454 Ave neighs/atom = 136.863 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151761739678, Press = 0.985791420942763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1310000 -9108.0939 -9108.0939 -9277.009 -9277.009 326.77772 326.77772 95683.88 95683.88 2469.9969 2469.9969 1311000 -9111.1385 -9111.1385 -9280.7269 -9280.7269 328.08027 328.08027 95760.294 95760.294 66.639885 66.639885 Loop time of 19.0016 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.789 | 18.789 | 18.789 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042657 | 0.042657 | 0.042657 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547296 ave 547296 max 547296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547296 Ave neighs/atom = 136.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152199805778, Press = 1.00563376531802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1311000 -9111.1385 -9111.1385 -9280.7269 -9280.7269 328.08027 328.08027 95760.294 95760.294 66.639885 66.639885 1312000 -9109.9194 -9109.9194 -9282.9334 -9282.9334 334.70737 334.70737 95780.588 95780.588 820.36629 820.36629 Loop time of 18.2902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.08 | 18.08 | 18.08 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042189 | 0.042189 | 0.042189 | 0.0 | 0.23 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547032 ave 547032 max 547032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547032 Ave neighs/atom = 136.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151933107682, Press = 0.96030828281816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1312000 -9109.9194 -9109.9194 -9282.9334 -9282.9334 334.70737 334.70737 95780.588 95780.588 820.36629 820.36629 1313000 -9108.2049 -9108.2049 -9282.0788 -9282.0788 336.37084 336.37084 95723.915 95723.915 -2429.8765 -2429.8765 Loop time of 18.1569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.044 hours/ns, 55.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.935 | 17.935 | 17.935 | 0.0 | 98.78 Neigh | 0.013294 | 0.013294 | 0.013294 | 0.0 | 0.07 Comm | 0.041841 | 0.041841 | 0.041841 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.82 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547636 ave 547636 max 547636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547636 Ave neighs/atom = 136.909 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152861894427, Press = 0.976820656899722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1313000 -9108.2049 -9108.2049 -9282.0788 -9282.0788 336.37084 336.37084 95723.915 95723.915 -2429.8765 -2429.8765 1314000 -9106.5396 -9106.5396 -9278.9111 -9278.9111 333.46448 333.46448 95797.592 95797.592 1049.2475 1049.2475 Loop time of 18.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.035 hours/ns, 55.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.918 | 17.918 | 17.918 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041752 | 0.041752 | 0.041752 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547020 ave 547020 max 547020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547020 Ave neighs/atom = 136.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152547235208, Press = 0.974507241873718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1314000 -9106.5396 -9106.5396 -9278.9111 -9278.9111 333.46448 333.46448 95797.592 95797.592 1049.2475 1049.2475 1315000 -9114.1842 -9114.1842 -9284.3826 -9284.3826 329.26035 329.26035 95629.508 95629.508 -2576.0465 -2576.0465 Loop time of 17.9761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.806 ns/day, 4.993 hours/ns, 55.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041501 | 0.041501 | 0.041501 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.82 Other | | 0.01819 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546832 ave 546832 max 546832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546832 Ave neighs/atom = 136.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152303414571, Press = 0.95435642272199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1315000 -9114.1842 -9114.1842 -9284.3826 -9284.3826 329.26035 329.26035 95629.508 95629.508 -2576.0465 -2576.0465 1316000 -9109.0168 -9109.0168 -9279.68 -9279.68 330.15957 330.15957 95739.677 95739.677 -2275.8472 -2275.8472 Loop time of 18.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.501 | 18.501 | 18.501 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042219 | 0.042219 | 0.042219 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547886 ave 547886 max 547886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547886 Ave neighs/atom = 136.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152035166173, Press = 0.997547386813476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1316000 -9109.0168 -9109.0168 -9279.68 -9279.68 330.15957 330.15957 95739.677 95739.677 -2275.8472 -2275.8472 1317000 -9112.2563 -9112.2563 -9283.1446 -9283.1446 330.59501 330.59501 95795.05 95795.05 -4302.8965 -4302.8965 Loop time of 18.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042897 | 0.042897 | 0.042897 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546892 ave 546892 max 546892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546892 Ave neighs/atom = 136.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152043774651, Press = 0.979664057592885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1317000 -9112.2563 -9112.2563 -9283.1446 -9283.1446 330.59501 330.59501 95795.05 95795.05 -4302.8965 -4302.8965 1318000 -9110.6406 -9110.6406 -9280.2762 -9280.2762 328.17157 328.17157 95754.545 95754.545 -103.86491 -103.86491 Loop time of 18.5951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.165 hours/ns, 53.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042406 | 0.042406 | 0.042406 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546722 ave 546722 max 546722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546722 Ave neighs/atom = 136.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152145299105, Press = 0.996775420695049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1318000 -9110.6406 -9110.6406 -9280.2762 -9280.2762 328.17157 328.17157 95754.545 95754.545 -103.86491 -103.86491 1319000 -9108.1394 -9108.1394 -9277.7832 -9277.7832 328.18737 328.18737 95763.99 95763.99 2587.8315 2587.8315 Loop time of 18.3843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.174 | 18.174 | 18.174 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042538 | 0.042538 | 0.042538 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546794 ave 546794 max 546794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546794 Ave neighs/atom = 136.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152329662935, Press = 1.00471386876832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1319000 -9108.1394 -9108.1394 -9277.7832 -9277.7832 328.18737 328.18737 95763.99 95763.99 2587.8315 2587.8315 1320000 -9111.8621 -9111.8621 -9281.8711 -9281.8711 328.89403 328.89403 95736.273 95736.273 -2983.3209 -2983.3209 Loop time of 19.0174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.805 | 18.805 | 18.805 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042767 | 0.042767 | 0.042767 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546704 ave 546704 max 546704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546704 Ave neighs/atom = 136.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152631646186, Press = 0.953648765078515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1320000 -9111.8621 -9111.8621 -9281.8711 -9281.8711 328.89403 328.89403 95736.273 95736.273 -2983.3209 -2983.3209 1321000 -9106.4486 -9106.4486 -9280.9561 -9280.9561 337.59652 337.59652 95711.667 95711.667 1295.5908 1295.5908 Loop time of 19.0458 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547138 ave 547138 max 547138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547138 Ave neighs/atom = 136.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15448635716, Press = 0.972591390030574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1321000 -9106.4486 -9106.4486 -9280.9561 -9280.9561 337.59652 337.59652 95711.667 95711.667 1295.5908 1295.5908 1322000 -9111.6355 -9111.6355 -9282.2153 -9282.2153 329.99815 329.99815 95758.736 95758.736 -1239.8484 -1239.8484 Loop time of 18.6711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.186 hours/ns, 53.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.442 | 18.442 | 18.442 | 0.0 | 98.77 Neigh | 0.018348 | 0.018348 | 0.018348 | 0.0 | 0.10 Comm | 0.042747 | 0.042747 | 0.042747 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546786 ave 546786 max 546786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546786 Ave neighs/atom = 136.696 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154309121584, Press = 1.00382679899479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1322000 -9111.6355 -9111.6355 -9282.2153 -9282.2153 329.99815 329.99815 95758.736 95758.736 -1239.8484 -1239.8484 1323000 -9116.0925 -9116.0925 -9287.9061 -9287.9061 332.38489 332.38489 95739.651 95739.651 680.5491 680.5491 Loop time of 18.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.035 hours/ns, 55.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.918 | 17.918 | 17.918 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041589 | 0.041589 | 0.041589 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546924 ave 546924 max 546924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546924 Ave neighs/atom = 136.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154015930928, Press = 0.963710147686665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1323000 -9116.0925 -9116.0925 -9287.9061 -9287.9061 332.38489 332.38489 95739.651 95739.651 680.5491 680.5491 1324000 -9108.8736 -9108.8736 -9281.9701 -9281.9701 334.86673 334.86673 95705.844 95705.844 -592.89218 -592.89218 Loop time of 19.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.844 | 18.844 | 18.844 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042751 | 0.042751 | 0.042751 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547506 ave 547506 max 547506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547506 Ave neighs/atom = 136.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152972209131, Press = 0.975767960565608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1324000 -9108.8736 -9108.8736 -9281.9701 -9281.9701 334.86673 334.86673 95705.844 95705.844 -592.89218 -592.89218 1325000 -9114.62 -9114.62 -9286.6217 -9286.6217 332.7489 332.7489 95763.527 95763.527 1940.5899 1940.5899 Loop time of 18.1686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.755 ns/day, 5.047 hours/ns, 55.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.96 | 17.96 | 17.96 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041962 | 0.041962 | 0.041962 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.82 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547120 ave 547120 max 547120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547120 Ave neighs/atom = 136.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152063699086, Press = 1.00039816690259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1325000 -9114.62 -9114.62 -9286.6217 -9286.6217 332.7489 332.7489 95763.527 95763.527 1940.5899 1940.5899 1326000 -9111.9074 -9111.9074 -9282.5432 -9282.5432 330.10657 330.10657 95789.009 95789.009 -151.25789 -151.25789 Loop time of 18.525 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042362 | 0.042362 | 0.042362 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546994 ave 546994 max 546994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546994 Ave neighs/atom = 136.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152301840077, Press = 0.990026464389305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1326000 -9111.9074 -9111.9074 -9282.5432 -9282.5432 330.10657 330.10657 95789.009 95789.009 -151.25789 -151.25789 1327000 -9108.6804 -9108.6804 -9281.9665 -9281.9665 335.23359 335.23359 95780.19 95780.19 -1914.954 -1914.954 Loop time of 19.0499 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546718 ave 546718 max 546718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546718 Ave neighs/atom = 136.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153308640034, Press = 0.969526309019028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1327000 -9108.6804 -9108.6804 -9281.9665 -9281.9665 335.23359 335.23359 95780.19 95780.19 -1914.954 -1914.954 1328000 -9113.0845 -9113.0845 -9286.1332 -9286.1332 334.77442 334.77442 95835.004 95835.004 -2234.485 -2234.485 Loop time of 18.3754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042063 | 0.042063 | 0.042063 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546734 ave 546734 max 546734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546734 Ave neighs/atom = 136.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154776091873, Press = 0.965436634539447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1328000 -9113.0845 -9113.0845 -9286.1332 -9286.1332 334.77442 334.77442 95835.004 95835.004 -2234.485 -2234.485 1329000 -9109.1189 -9109.1189 -9281.6786 -9281.6786 333.82848 333.82848 95716.191 95716.191 -269.55969 -269.55969 Loop time of 17.971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041736 | 0.041736 | 0.041736 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.82 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546624 ave 546624 max 546624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546624 Ave neighs/atom = 136.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15485081835, Press = 0.985956335658782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1329000 -9109.1189 -9109.1189 -9281.6786 -9281.6786 333.82848 333.82848 95716.191 95716.191 -269.55969 -269.55969 1330000 -9114.2047 -9114.2047 -9283.8792 -9283.8792 328.24689 328.24689 95714.643 95714.643 -1116.0408 -1116.0408 Loop time of 18.292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.082 | 18.082 | 18.082 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547092 ave 547092 max 547092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547092 Ave neighs/atom = 136.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154101094395, Press = 0.982104511041911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1330000 -9114.2047 -9114.2047 -9283.8792 -9283.8792 328.24689 328.24689 95714.643 95714.643 -1116.0408 -1116.0408 1331000 -9104.5359 -9104.5359 -9278.1315 -9278.1315 335.83248 335.83248 95718.595 95718.595 2256.5754 2256.5754 Loop time of 18.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 98.77 Neigh | 0.019094 | 0.019094 | 0.019094 | 0.0 | 0.10 Comm | 0.043212 | 0.043212 | 0.043212 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546570 ave 546570 max 546570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546570 Ave neighs/atom = 136.643 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15446043124, Press = 0.990592589239384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1331000 -9104.5359 -9104.5359 -9278.1315 -9278.1315 335.83248 335.83248 95718.595 95718.595 2256.5754 2256.5754 1332000 -9109.364 -9109.364 -9278.8054 -9278.8054 327.7959 327.7959 95744.208 95744.208 -881.05102 -881.05102 Loop time of 18.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043009 | 0.043009 | 0.043009 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547122 ave 547122 max 547122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547122 Ave neighs/atom = 136.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15445474537, Press = 0.973630685640825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1332000 -9109.364 -9109.364 -9278.8054 -9278.8054 327.7959 327.7959 95744.208 95744.208 -881.05102 -881.05102 1333000 -9102.9003 -9102.9003 -9277.2381 -9277.2381 337.26824 337.26824 95856.135 95856.135 -1355.6189 -1355.6189 Loop time of 18.7848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.559 | 18.559 | 18.559 | 0.0 | 98.80 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 0.07 Comm | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547230 ave 547230 max 547230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547230 Ave neighs/atom = 136.808 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154449160582, Press = 0.973929813076996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1333000 -9102.9003 -9102.9003 -9277.2381 -9277.2381 337.26824 337.26824 95856.135 95856.135 -1355.6189 -1355.6189 1334000 -9111.1509 -9111.1509 -9279.6579 -9279.6579 325.98823 325.98823 95731.36 95731.36 -2954.477 -2954.477 Loop time of 18.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.061 | 18.061 | 18.061 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.82 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546464 ave 546464 max 546464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546464 Ave neighs/atom = 136.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155127299839, Press = 0.976523226659805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1334000 -9111.1509 -9111.1509 -9279.6579 -9279.6579 325.98823 325.98823 95731.36 95731.36 -2954.477 -2954.477 1335000 -9110.2777 -9110.2777 -9283.3306 -9283.3306 334.78271 334.78271 95795.458 95795.458 -1800.29 -1800.29 Loop time of 18.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.143 hours/ns, 54.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042322 | 0.042322 | 0.042322 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547188 ave 547188 max 547188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547188 Ave neighs/atom = 136.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15597899539, Press = 0.975167040454961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1335000 -9110.2777 -9110.2777 -9283.3306 -9283.3306 334.78271 334.78271 95795.458 95795.458 -1800.29 -1800.29 1336000 -9112.5283 -9112.5283 -9285.6121 -9285.6121 334.84224 334.84224 95766.421 95766.421 1154.3762 1154.3762 Loop time of 18.4715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042227 | 0.042227 | 0.042227 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546654 ave 546654 max 546654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546654 Ave neighs/atom = 136.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157088908575, Press = 0.991064453676733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1336000 -9112.5283 -9112.5283 -9285.6121 -9285.6121 334.84224 334.84224 95766.421 95766.421 1154.3762 1154.3762 1337000 -9110.701 -9110.701 -9281.2168 -9281.2168 329.87442 329.87442 95780.285 95780.285 -652.91146 -652.91146 Loop time of 18.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.432 | 18.432 | 18.432 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042399 | 0.042399 | 0.042399 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546800 ave 546800 max 546800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546800 Ave neighs/atom = 136.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157494724726, Press = 0.977842310271687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1337000 -9110.701 -9110.701 -9281.2168 -9281.2168 329.87442 329.87442 95780.285 95780.285 -652.91146 -652.91146 1338000 -9109.6749 -9109.6749 -9280.3294 -9280.3294 330.14265 330.14265 95800.753 95800.753 -2121.3299 -2121.3299 Loop time of 19.2006 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.334 hours/ns, 52.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.986 | 18.986 | 18.986 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042932 | 0.042932 | 0.042932 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546936 ave 546936 max 546936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546936 Ave neighs/atom = 136.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156171488718, Press = 0.970993629393071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1338000 -9109.6749 -9109.6749 -9280.3294 -9280.3294 330.14265 330.14265 95800.753 95800.753 -2121.3299 -2121.3299 1339000 -9111.155 -9111.155 -9283.7633 -9283.7633 333.92236 333.92236 95828.578 95828.578 -3938.8314 -3938.8314 Loop time of 19.2166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.002 | 19.002 | 19.002 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043456 | 0.043456 | 0.043456 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546574 ave 546574 max 546574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546574 Ave neighs/atom = 136.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155948761686, Press = 0.956552432022985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1339000 -9111.155 -9111.155 -9283.7633 -9283.7633 333.92236 333.92236 95828.578 95828.578 -3938.8314 -3938.8314 1340000 -9109.1829 -9109.1829 -9284.2321 -9284.2321 338.64457 338.64457 95728.34 95728.34 -766.41044 -766.41044 Loop time of 18.2467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546568 ave 546568 max 546568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546568 Ave neighs/atom = 136.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155362959706, Press = 0.981550481121228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1340000 -9109.1829 -9109.1829 -9284.2321 -9284.2321 338.64457 338.64457 95728.34 95728.34 -766.41044 -766.41044 1341000 -9106.4656 -9106.4656 -9281.9148 -9281.9148 339.41825 339.41825 95822.144 95822.144 -3531.9438 -3531.9438 Loop time of 17.6975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.479 | 17.479 | 17.479 | 0.0 | 98.76 Neigh | 0.013092 | 0.013092 | 0.013092 | 0.0 | 0.07 Comm | 0.041455 | 0.041455 | 0.041455 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.83 Other | | 0.01795 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546660 ave 546660 max 546660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546660 Ave neighs/atom = 136.665 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154746523109, Press = 0.971192565412734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1341000 -9106.4656 -9106.4656 -9281.9148 -9281.9148 339.41825 339.41825 95822.144 95822.144 -3531.9438 -3531.9438 1342000 -9117.5089 -9117.5089 -9283.379 -9283.379 320.88701 320.88701 95607.63 95607.63 2311.2253 2311.2253 Loop time of 19.3661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.379 hours/ns, 51.637 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04345 | 0.04345 | 0.04345 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546496 ave 546496 max 546496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546496 Ave neighs/atom = 136.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154304599729, Press = 1.00416319356868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1342000 -9117.5089 -9117.5089 -9283.379 -9283.379 320.88701 320.88701 95607.63 95607.63 2311.2253 2311.2253 1343000 -9109.6814 -9109.6814 -9280.2881 -9280.2881 330.05028 330.05028 95784.32 95784.32 -302.90585 -302.90585 Loop time of 17.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.364 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.535 | 17.535 | 17.535 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041655 | 0.041655 | 0.041655 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14694 | 0.14694 | 0.14694 | 0.0 | 0.83 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547960 ave 547960 max 547960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547960 Ave neighs/atom = 136.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154189475175, Press = 0.969585000687045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1343000 -9109.6814 -9109.6814 -9280.2881 -9280.2881 330.05028 330.05028 95784.32 95784.32 -302.90585 -302.90585 1344000 -9114.0813 -9114.0813 -9285.5152 -9285.5152 331.65043 331.65043 95729.205 95729.205 1383.5722 1383.5722 Loop time of 18.3323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042097 | 0.042097 | 0.042097 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546830 ave 546830 max 546830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546830 Ave neighs/atom = 136.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153694227199, Press = 0.971390096477738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1344000 -9114.0813 -9114.0813 -9285.5152 -9285.5152 331.65043 331.65043 95729.205 95729.205 1383.5722 1383.5722 1345000 -9105.7708 -9105.7708 -9280.77 -9280.77 338.54795 338.54795 95739.649 95739.649 -574.49457 -574.49457 Loop time of 18.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.034 hours/ns, 55.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041785 | 0.041785 | 0.041785 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.82 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546930 ave 546930 max 546930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546930 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153984947599, Press = 0.950228402203903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1345000 -9105.7708 -9105.7708 -9280.77 -9280.77 338.54795 338.54795 95739.649 95739.649 -574.49457 -574.49457 1346000 -9110.6584 -9110.6584 -9283.3056 -9283.3056 333.9976 333.9976 95775.394 95775.394 -236.97439 -236.97439 Loop time of 18.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 98.77 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.10 Comm | 0.042383 | 0.042383 | 0.042383 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.81 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546710 ave 546710 max 546710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546710 Ave neighs/atom = 136.678 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156080681622, Press = 0.954886226528856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1346000 -9110.6584 -9110.6584 -9283.3056 -9283.3056 333.9976 333.9976 95775.394 95775.394 -236.97439 -236.97439 1347000 -9115.3737 -9115.3737 -9286.0248 -9286.0248 330.1361 330.1361 95756.706 95756.706 -9.2065463 -9.2065463 Loop time of 18.5916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.788 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.354 | 18.354 | 18.354 | 0.0 | 98.72 Neigh | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.14 Comm | 0.042571 | 0.042571 | 0.042571 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.81 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547196 ave 547196 max 547196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547196 Ave neighs/atom = 136.799 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156053114263, Press = 0.963130334140376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1347000 -9115.3737 -9115.3737 -9286.0248 -9286.0248 330.1361 330.1361 95756.706 95756.706 -9.2065463 -9.2065463 1348000 -9108.7292 -9108.7292 -9281.893 -9281.893 334.99705 334.99705 95771.907 95771.907 -757.66128 -757.66128 Loop time of 18.6992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.469 | 18.469 | 18.469 | 0.0 | 98.77 Neigh | 0.018528 | 0.018528 | 0.018528 | 0.0 | 0.10 Comm | 0.042527 | 0.042527 | 0.042527 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546710 ave 546710 max 546710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546710 Ave neighs/atom = 136.678 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154475297301, Press = 0.970086229666718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1348000 -9108.7292 -9108.7292 -9281.893 -9281.893 334.99705 334.99705 95771.907 95771.907 -757.66128 -757.66128 1349000 -9113.1114 -9113.1114 -9285.1624 -9285.1624 332.84431 332.84431 95753.056 95753.056 735.06753 735.06753 Loop time of 18.2463 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041871 | 0.041871 | 0.041871 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547024 ave 547024 max 547024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547024 Ave neighs/atom = 136.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15455568716, Press = 0.967580225788382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1349000 -9113.1114 -9113.1114 -9285.1624 -9285.1624 332.84431 332.84431 95753.056 95753.056 735.06753 735.06753 1350000 -9108.2828 -9108.2828 -9280.3059 -9280.3059 332.79035 332.79035 95845.543 95845.543 -2495.3204 -2495.3204 Loop time of 19.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042895 | 0.042895 | 0.042895 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547132 ave 547132 max 547132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547132 Ave neighs/atom = 136.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155590365432, Press = 0.975356225363389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1350000 -9108.2828 -9108.2828 -9280.3059 -9280.3059 332.79035 332.79035 95845.543 95845.543 -2495.3204 -2495.3204 1351000 -9108.8257 -9108.8257 -9282.5419 -9282.5419 336.06572 336.06572 95742.707 95742.707 -3090.7147 -3090.7147 Loop time of 18.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.140 hours/ns, 54.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.292 | 18.292 | 18.292 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546410 ave 546410 max 546410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546410 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156044836887, Press = 0.985844242773484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1351000 -9108.8257 -9108.8257 -9282.5419 -9282.5419 336.06572 336.06572 95742.707 95742.707 -3090.7147 -3090.7147 1352000 -9113.0124 -9113.0124 -9284.8591 -9284.8591 332.44908 332.44908 95685.344 95685.344 2819.4403 2819.4403 Loop time of 18.1368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.038 hours/ns, 55.136 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.928 | 17.928 | 17.928 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041831 | 0.041831 | 0.041831 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.82 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547138 ave 547138 max 547138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547138 Ave neighs/atom = 136.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155853617721, Press = 0.98620300526328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1352000 -9113.0124 -9113.0124 -9284.8591 -9284.8591 332.44908 332.44908 95685.344 95685.344 2819.4403 2819.4403 1353000 -9109.6004 -9109.6004 -9280.4232 -9280.4232 330.46827 330.46827 95804.173 95804.173 852.1776 852.1776 Loop time of 18.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.513 | 18.513 | 18.513 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042409 | 0.042409 | 0.042409 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547350 ave 547350 max 547350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547350 Ave neighs/atom = 136.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155406345603, Press = 0.967480645763176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1353000 -9109.6004 -9109.6004 -9280.4232 -9280.4232 330.46827 330.46827 95804.173 95804.173 852.1776 852.1776 1354000 -9115.9381 -9115.9381 -9285.0892 -9285.0892 327.2344 327.2344 95693.044 95693.044 1689.1832 1689.1832 Loop time of 17.6988 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.492 | 17.492 | 17.492 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041687 | 0.041687 | 0.041687 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14691 | 0.14691 | 0.14691 | 0.0 | 0.83 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546666 ave 546666 max 546666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546666 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156624304557, Press = 0.982704433197928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1354000 -9115.9381 -9115.9381 -9285.0892 -9285.0892 327.2344 327.2344 95693.044 95693.044 1689.1832 1689.1832 1355000 -9118.3183 -9118.3183 -9288.6312 -9288.6312 329.48186 329.48186 95817.869 95817.869 -1875.2433 -1875.2433 Loop time of 18.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.569 | 18.569 | 18.569 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042492 | 0.042492 | 0.042492 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547354 ave 547354 max 547354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547354 Ave neighs/atom = 136.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156300532202, Press = 0.963450430315003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1355000 -9118.3183 -9118.3183 -9288.6312 -9288.6312 329.48186 329.48186 95817.869 95817.869 -1875.2433 -1875.2433 1356000 -9115.5129 -9115.5129 -9282.2929 -9282.2929 322.64736 322.64736 95727.242 95727.242 1628.3332 1628.3332 Loop time of 18.531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042178 | 0.042178 | 0.042178 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.82 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546596 ave 546596 max 546596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546596 Ave neighs/atom = 136.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155313194408, Press = 0.98783307328193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1356000 -9115.5129 -9115.5129 -9282.2929 -9282.2929 322.64736 322.64736 95727.242 95727.242 1628.3332 1628.3332 1357000 -9104.5122 -9104.5122 -9281.5499 -9281.5499 342.49155 342.49155 95757.241 95757.241 206.49642 206.49642 Loop time of 18.4134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 98.79 Neigh | 0.012907 | 0.012907 | 0.012907 | 0.0 | 0.07 Comm | 0.042275 | 0.042275 | 0.042275 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546724 ave 546724 max 546724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546724 Ave neighs/atom = 136.681 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156194029747, Press = 0.974575012720173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1357000 -9104.5122 -9104.5122 -9281.5499 -9281.5499 342.49155 342.49155 95757.241 95757.241 206.49642 206.49642 1358000 -9112.4037 -9112.4037 -9282.4924 -9282.4924 329.04799 329.04799 95807.932 95807.932 -354.4406 -354.4406 Loop time of 18.7228 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.51 | 18.51 | 18.51 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042626 | 0.042626 | 0.042626 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547098 ave 547098 max 547098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547098 Ave neighs/atom = 136.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157119252588, Press = 0.956888509613346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1358000 -9112.4037 -9112.4037 -9282.4924 -9282.4924 329.04799 329.04799 95807.932 95807.932 -354.4406 -354.4406 1359000 -9113.8316 -9113.8316 -9286.8709 -9286.8709 334.75628 334.75628 95766.392 95766.392 -3620.1092 -3620.1092 Loop time of 19.0251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.562 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.812 | 18.812 | 18.812 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042657 | 0.042657 | 0.042657 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546668 ave 546668 max 546668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546668 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157363632391, Press = 0.970742719394755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1359000 -9113.8316 -9113.8316 -9286.8709 -9286.8709 334.75628 334.75628 95766.392 95766.392 -3620.1092 -3620.1092 1360000 -9110.15 -9110.15 -9282.439 -9282.439 333.30489 333.30489 95727.206 95727.206 -1142.5235 -1142.5235 Loop time of 18.0224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.796 | 17.796 | 17.796 | 0.0 | 98.75 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 0.10 Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.82 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546954 ave 546954 max 546954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546954 Ave neighs/atom = 136.738 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156267490213, Press = 0.961920575954279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1360000 -9110.15 -9110.15 -9282.439 -9282.439 333.30489 333.30489 95727.206 95727.206 -1142.5235 -1142.5235 1361000 -9117.1681 -9117.1681 -9286.4031 -9286.4031 327.39656 327.39656 95766.281 95766.281 2771.62 2771.62 Loop time of 18.7579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.547 | 18.547 | 18.547 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042302 | 0.042302 | 0.042302 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547038 ave 547038 max 547038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547038 Ave neighs/atom = 136.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155581845749, Press = 0.967608359093196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1361000 -9117.1681 -9117.1681 -9286.4031 -9286.4031 327.39656 327.39656 95766.281 95766.281 2771.62 2771.62 1362000 -9109.4375 -9109.4375 -9281.305 -9281.305 332.48929 332.48929 95766.187 95766.187 -888.64711 -888.64711 Loop time of 19.0881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042937 | 0.042937 | 0.042937 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546920 ave 546920 max 546920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546920 Ave neighs/atom = 136.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154281071773, Press = 0.949157418282644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1362000 -9109.4375 -9109.4375 -9281.305 -9281.305 332.48929 332.48929 95766.187 95766.187 -888.64711 -888.64711 1363000 -9116.6687 -9116.6687 -9287.5155 -9287.5155 330.5147 330.5147 95808.278 95808.278 1785.9394 1785.9394 Loop time of 18.7298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042542 | 0.042542 | 0.042542 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547096 ave 547096 max 547096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547096 Ave neighs/atom = 136.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1532725946, Press = 0.991719615681805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1363000 -9116.6687 -9116.6687 -9287.5155 -9287.5155 330.5147 330.5147 95808.278 95808.278 1785.9394 1785.9394 1364000 -9110.2917 -9110.2917 -9279.3022 -9279.3022 326.96234 326.96234 95762.261 95762.261 1235.7683 1235.7683 Loop time of 17.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 5.005 ns/day, 4.796 hours/ns, 57.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.06 | 17.06 | 17.06 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.84 Other | | 0.01772 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546646 ave 546646 max 546646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546646 Ave neighs/atom = 136.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152932850201, Press = 0.967328108151976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1364000 -9110.2917 -9110.2917 -9279.3022 -9279.3022 326.96234 326.96234 95762.261 95762.261 1235.7683 1235.7683 1365000 -9114.0506 -9114.0506 -9282.6837 -9282.6837 326.23211 326.23211 95741.289 95741.289 1666.1043 1666.1043 Loop time of 18.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041965 | 0.041965 | 0.041965 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547240 ave 547240 max 547240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547240 Ave neighs/atom = 136.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15333985159, Press = 0.983450873328005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1365000 -9114.0506 -9114.0506 -9282.6837 -9282.6837 326.23211 326.23211 95741.289 95741.289 1666.1043 1666.1043 1366000 -9110.389 -9110.389 -9285.4434 -9285.4434 338.65456 338.65456 95816.619 95816.619 -1540.4857 -1540.4857 Loop time of 18.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042163 | 0.042163 | 0.042163 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547162 ave 547162 max 547162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547162 Ave neighs/atom = 136.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15348016057, Press = 0.976532475569591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1366000 -9110.389 -9110.389 -9285.4434 -9285.4434 338.65456 338.65456 95816.619 95816.619 -1540.4857 -1540.4857 1367000 -9111.4273 -9111.4273 -9285.5409 -9285.5409 336.8347 336.8347 95780.883 95780.883 684.29465 684.29465 Loop time of 18.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042322 | 0.042322 | 0.042322 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546782 ave 546782 max 546782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546782 Ave neighs/atom = 136.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155123802605, Press = 0.95347201776683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1367000 -9111.4273 -9111.4273 -9285.5409 -9285.5409 336.8347 336.8347 95780.883 95780.883 684.29465 684.29465 1368000 -9108.9161 -9108.9161 -9282.9672 -9282.9672 336.71364 336.71364 95800.88 95800.88 1417.0824 1417.0824 Loop time of 18.6832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.452 | 18.452 | 18.452 | 0.0 | 98.76 Neigh | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.10 Comm | 0.043139 | 0.043139 | 0.043139 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546410 ave 546410 max 546410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546410 Ave neighs/atom = 136.602 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155793864358, Press = 0.962021479569703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1368000 -9108.9161 -9108.9161 -9282.9672 -9282.9672 336.71364 336.71364 95800.88 95800.88 1417.0824 1417.0824 1369000 -9116.6903 -9116.6903 -9286.0396 -9286.0396 327.61756 327.61756 95809.818 95809.818 2358.2622 2358.2622 Loop time of 20.1392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.594 hours/ns, 49.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.919 | 19.919 | 19.919 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044003 | 0.044003 | 0.044003 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15668 | 0.15668 | 0.15668 | 0.0 | 0.78 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546710 ave 546710 max 546710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546710 Ave neighs/atom = 136.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15620201369, Press = 0.970191378841456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1369000 -9116.6903 -9116.6903 -9286.0396 -9286.0396 327.61756 327.61756 95809.818 95809.818 2358.2622 2358.2622 1370000 -9113.323 -9113.323 -9284.61 -9284.61 331.36631 331.36631 95819.786 95819.786 421.30247 421.30247 Loop time of 18.729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.202 hours/ns, 53.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.517 | 18.517 | 18.517 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546802 ave 546802 max 546802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546802 Ave neighs/atom = 136.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156370890174, Press = 0.964487662504637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1370000 -9113.323 -9113.323 -9284.61 -9284.61 331.36631 331.36631 95819.786 95819.786 421.30247 421.30247 1371000 -9113.7257 -9113.7257 -9285.5439 -9285.5439 332.39408 332.39408 95703.312 95703.312 873.14458 873.14458 Loop time of 18.1564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546444 ave 546444 max 546444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546444 Ave neighs/atom = 136.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157350196391, Press = 0.961683750076541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1371000 -9113.7257 -9113.7257 -9285.5439 -9285.5439 332.39408 332.39408 95703.312 95703.312 873.14458 873.14458 1372000 -9106.0108 -9106.0108 -9279.9741 -9279.9741 336.54376 336.54376 95781.004 95781.004 -1017.6893 -1017.6893 Loop time of 18.7087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 98.77 Neigh | 0.018454 | 0.018454 | 0.018454 | 0.0 | 0.10 Comm | 0.042608 | 0.042608 | 0.042608 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547190 ave 547190 max 547190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547190 Ave neighs/atom = 136.798 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158707049417, Press = 0.958060399908918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1372000 -9106.0108 -9106.0108 -9279.9741 -9279.9741 336.54376 336.54376 95781.004 95781.004 -1017.6893 -1017.6893 1373000 -9114.0127 -9114.0127 -9285.5068 -9285.5068 331.76704 331.76704 95779.714 95779.714 -3179.8092 -3179.8092 Loop time of 18.7332 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042492 | 0.042492 | 0.042492 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546534 ave 546534 max 546534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546534 Ave neighs/atom = 136.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158973542643, Press = 0.940899190727315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1373000 -9114.0127 -9114.0127 -9285.5068 -9285.5068 331.76704 331.76704 95779.714 95779.714 -3179.8092 -3179.8092 1374000 -9115.1857 -9115.1857 -9284.9024 -9284.9024 328.32862 328.32862 95752.215 95752.215 1619.7296 1619.7296 Loop time of 18.3012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.089 | 18.089 | 18.089 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043098 | 0.043098 | 0.043098 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546952 ave 546952 max 546952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546952 Ave neighs/atom = 136.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159403411311, Press = 0.969018546942751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1374000 -9115.1857 -9115.1857 -9284.9024 -9284.9024 328.32862 328.32862 95752.215 95752.215 1619.7296 1619.7296 1375000 -9115.2679 -9115.2679 -9289.9497 -9289.9497 337.93387 337.93387 95831.838 95831.838 -4232.0525 -4232.0525 Loop time of 18.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.128 | 18.128 | 18.128 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042173 | 0.042173 | 0.042173 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.82 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547030 ave 547030 max 547030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547030 Ave neighs/atom = 136.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157784707457, Press = 0.932807618414376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1375000 -9115.2679 -9115.2679 -9289.9497 -9289.9497 337.93387 337.93387 95831.838 95831.838 -4232.0525 -4232.0525 1376000 -9114.4104 -9114.4104 -9286.495 -9286.495 332.90936 332.90936 95700.16 95700.16 223.99623 223.99623 Loop time of 18.4946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.283 | 18.283 | 18.283 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042623 | 0.042623 | 0.042623 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.82 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546724 ave 546724 max 546724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546724 Ave neighs/atom = 136.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157226213579, Press = 0.929962776330327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1376000 -9114.4104 -9114.4104 -9286.495 -9286.495 332.90936 332.90936 95700.16 95700.16 223.99623 223.99623 1377000 -9109.1729 -9109.1729 -9281.7485 -9281.7485 333.85912 333.85912 95831.806 95831.806 -2214.8567 -2214.8567 Loop time of 18.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042079 | 0.042079 | 0.042079 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547206 ave 547206 max 547206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547206 Ave neighs/atom = 136.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155832227888, Press = 0.965766942788233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1377000 -9109.1729 -9109.1729 -9281.7485 -9281.7485 333.85912 333.85912 95831.806 95831.806 -2214.8567 -2214.8567 1378000 -9113.7362 -9113.7362 -9282.8141 -9282.8141 327.09267 327.09267 95818.175 95818.175 1148.4106 1148.4106 Loop time of 18.2407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042194 | 0.042194 | 0.042194 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.82 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546476 ave 546476 max 546476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546476 Ave neighs/atom = 136.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155884148226, Press = 0.936770619246675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1378000 -9113.7362 -9113.7362 -9282.8141 -9282.8141 327.09267 327.09267 95818.175 95818.175 1148.4106 1148.4106 1379000 -9108.3343 -9108.3343 -9283.6211 -9283.6211 339.10426 339.10426 95834.474 95834.474 -3433.8357 -3433.8357 Loop time of 19.5935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 98.80 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 0.10 Comm | 0.043663 | 0.043663 | 0.043663 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.78 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546216 ave 546216 max 546216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546216 Ave neighs/atom = 136.554 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156196905268, Press = 0.962490360642367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1379000 -9108.3343 -9108.3343 -9283.6211 -9283.6211 339.10426 339.10426 95834.474 95834.474 -3433.8357 -3433.8357 1380000 -9117.5459 -9117.5459 -9288.4959 -9288.4959 330.7145 330.7145 95842.358 95842.358 -1446.0665 -1446.0665 Loop time of 19.0565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.81 Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.07 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546476 ave 546476 max 546476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546476 Ave neighs/atom = 136.619 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156132330125, Press = 0.959146837582018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1380000 -9117.5459 -9117.5459 -9288.4959 -9288.4959 330.7145 330.7145 95842.358 95842.358 -1446.0665 -1446.0665 1381000 -9111.2123 -9111.2123 -9287.444 -9287.444 340.93208 340.93208 95840.778 95840.778 -1205.7191 -1205.7191 Loop time of 19.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043953 | 0.043953 | 0.043953 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546360 ave 546360 max 546360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546360 Ave neighs/atom = 136.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155159189065, Press = 0.912798243294186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1381000 -9111.2123 -9111.2123 -9287.444 -9287.444 340.93208 340.93208 95840.778 95840.778 -1205.7191 -1205.7191 1382000 -9121.5903 -9121.5903 -9287.7766 -9287.7766 321.49877 321.49877 95850.463 95850.463 -315.17622 -315.17622 Loop time of 18.542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.331 | 18.331 | 18.331 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042118 | 0.042118 | 0.042118 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153880085187, Press = 0.951667825203983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1382000 -9121.5903 -9121.5903 -9287.7766 -9287.7766 321.49877 321.49877 95850.463 95850.463 -315.17622 -315.17622 1383000 -9111.1875 -9111.1875 -9284.1415 -9284.1415 334.59128 334.59128 95819.945 95819.945 1268.1013 1268.1013 Loop time of 19.0106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.797 | 18.797 | 18.797 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042866 | 0.042866 | 0.042866 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15236 | 0.15236 | 0.15236 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546698 ave 546698 max 546698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546698 Ave neighs/atom = 136.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1533554483, Press = 0.934501937109119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1383000 -9111.1875 -9111.1875 -9284.1415 -9284.1415 334.59128 334.59128 95819.945 95819.945 1268.1013 1268.1013 1384000 -9113.0078 -9113.0078 -9286.1372 -9286.1372 334.93057 334.93057 95817.732 95817.732 909.99741 909.99741 Loop time of 18.437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.226 | 18.226 | 18.226 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042342 | 0.042342 | 0.042342 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546656 ave 546656 max 546656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546656 Ave neighs/atom = 136.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153309468803, Press = 0.954637055597419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1384000 -9113.0078 -9113.0078 -9286.1372 -9286.1372 334.93057 334.93057 95817.732 95817.732 909.99741 909.99741 1385000 -9113.1993 -9113.1993 -9283.825 -9283.825 330.08708 330.08708 95806.993 95806.993 -1052.6746 -1052.6746 Loop time of 18.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042451 | 0.042451 | 0.042451 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.81 Other | | 0.02007 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546406 ave 546406 max 546406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546406 Ave neighs/atom = 136.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154508128291, Press = 0.940189533525247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1385000 -9113.1993 -9113.1993 -9283.825 -9283.825 330.08708 330.08708 95806.993 95806.993 -1052.6746 -1052.6746 1386000 -9109.1786 -9109.1786 -9282.9662 -9282.9662 336.20379 336.20379 95786.667 95786.667 526.6641 526.6641 Loop time of 19.6187 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 98.81 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 0.09 Comm | 0.04341 | 0.04341 | 0.04341 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545806 ave 545806 max 545806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545806 Ave neighs/atom = 136.452 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154820501079, Press = 0.963364595909065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1386000 -9109.1786 -9109.1786 -9282.9662 -9282.9662 336.20379 336.20379 95786.667 95786.667 526.6641 526.6641 1387000 -9113.0874 -9113.0874 -9287.4783 -9287.4783 337.37102 337.37102 95765.099 95765.099 719.14909 719.14909 Loop time of 17.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.851 ns/day, 4.947 hours/ns, 56.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.603 | 17.603 | 17.603 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041705 | 0.041705 | 0.041705 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.83 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546950 ave 546950 max 546950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546950 Ave neighs/atom = 136.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156286664058, Press = 0.949308494384534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1387000 -9113.0874 -9113.0874 -9287.4783 -9287.4783 337.37102 337.37102 95765.099 95765.099 719.14909 719.14909 1388000 -9109.4627 -9109.4627 -9285.1566 -9285.1566 339.8918 339.8918 95804.756 95804.756 -1468.8548 -1468.8548 Loop time of 18.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.052 hours/ns, 54.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041924 | 0.041924 | 0.041924 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547124 ave 547124 max 547124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547124 Ave neighs/atom = 136.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156475768363, Press = 0.944422462169618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1388000 -9109.4627 -9109.4627 -9285.1566 -9285.1566 339.8918 339.8918 95804.756 95804.756 -1468.8548 -1468.8548 1389000 -9108.9261 -9108.9261 -9281.1166 -9281.1166 333.11427 333.11427 95815.658 95815.658 2218.8929 2218.8929 Loop time of 18.7429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042691 | 0.042691 | 0.042691 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546752 ave 546752 max 546752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546752 Ave neighs/atom = 136.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158429333752, Press = 0.935023557040458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1389000 -9108.9261 -9108.9261 -9281.1166 -9281.1166 333.11427 333.11427 95815.658 95815.658 2218.8929 2218.8929 1390000 -9111.9775 -9111.9775 -9287.0461 -9287.0461 338.68194 338.68194 95678.553 95678.553 1649.8866 1649.8866 Loop time of 19.473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043242 | 0.043242 | 0.043242 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.79 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546578 ave 546578 max 546578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546578 Ave neighs/atom = 136.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159186078661, Press = 0.938009692239391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1390000 -9111.9775 -9111.9775 -9287.0461 -9287.0461 338.68194 338.68194 95678.553 95678.553 1649.8866 1649.8866 1391000 -9108.8932 -9108.8932 -9282.0092 -9282.0092 334.90467 334.90467 95787.095 95787.095 -2514.1927 -2514.1927 Loop time of 18.9337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.259 hours/ns, 52.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.721 | 18.721 | 18.721 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042975 | 0.042975 | 0.042975 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547692 ave 547692 max 547692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547692 Ave neighs/atom = 136.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160575929761, Press = 0.945318629153319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1391000 -9108.8932 -9108.8932 -9282.0092 -9282.0092 334.90467 334.90467 95787.095 95787.095 -2514.1927 -2514.1927 1392000 -9112.0754 -9112.0754 -9284.1954 -9284.1954 332.97778 332.97778 95818.632 95818.632 -1548.7803 -1548.7803 Loop time of 18.9697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.756 | 18.756 | 18.756 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042718 | 0.042718 | 0.042718 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546946 ave 546946 max 546946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546946 Ave neighs/atom = 136.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160896786552, Press = 0.958998445571809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1392000 -9112.0754 -9112.0754 -9284.1954 -9284.1954 332.97778 332.97778 95818.632 95818.632 -1548.7803 -1548.7803 1393000 -9118.2147 -9118.2147 -9287.1967 -9287.1967 326.90714 326.90714 95821.579 95821.579 2522.6935 2522.6935 Loop time of 19.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.370 hours/ns, 51.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.79 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546612 ave 546612 max 546612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546612 Ave neighs/atom = 136.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160964357703, Press = 0.94926013982193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1393000 -9118.2147 -9118.2147 -9287.1967 -9287.1967 326.90714 326.90714 95821.579 95821.579 2522.6935 2522.6935 1394000 -9112.5184 -9112.5184 -9284.8274 -9284.8274 333.34344 333.34344 95861.935 95861.935 248.6407 248.6407 Loop time of 19.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.079 | 19.079 | 19.079 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546830 ave 546830 max 546830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546830 Ave neighs/atom = 136.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160089284436, Press = 0.926392452438557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1394000 -9112.5184 -9112.5184 -9284.8274 -9284.8274 333.34344 333.34344 95861.935 95861.935 248.6407 248.6407 1395000 -9115.9533 -9115.9533 -9284.3358 -9284.3358 325.74732 325.74732 95824.468 95824.468 -783.37051 -783.37051 Loop time of 18.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.493 | 18.493 | 18.493 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042622 | 0.042622 | 0.042622 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546422 ave 546422 max 546422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546422 Ave neighs/atom = 136.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158416936729, Press = 0.943489699196803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1395000 -9115.9533 -9115.9533 -9284.3358 -9284.3358 325.74732 325.74732 95824.468 95824.468 -783.37051 -783.37051 1396000 -9111.8383 -9111.8383 -9282.9321 -9282.9321 330.99264 330.99264 95820.79 95820.79 1297.9312 1297.9312 Loop time of 18.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.874 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.995 | 17.995 | 17.995 | 0.0 | 98.75 Neigh | 0.018693 | 0.018693 | 0.018693 | 0.0 | 0.10 Comm | 0.042171 | 0.042171 | 0.042171 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546748 ave 546748 max 546748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546748 Ave neighs/atom = 136.687 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158340131245, Press = 0.970544456192328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1396000 -9111.8383 -9111.8383 -9282.9321 -9282.9321 330.99264 330.99264 95820.79 95820.79 1297.9312 1297.9312 1397000 -9111.7346 -9111.7346 -9284.5182 -9284.5182 334.26163 334.26163 95844.055 95844.055 2033.6019 2033.6019 Loop time of 18.4227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.281 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.212 | 18.212 | 18.212 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042375 | 0.042375 | 0.042375 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546520 ave 546520 max 546520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546520 Ave neighs/atom = 136.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157330243969, Press = 0.94662533887869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1397000 -9111.7346 -9111.7346 -9284.5182 -9284.5182 334.26163 334.26163 95844.055 95844.055 2033.6019 2033.6019 1398000 -9112.2164 -9112.2164 -9283.1626 -9283.1626 330.70702 330.70702 95750.108 95750.108 -911.44906 -911.44906 Loop time of 18.2394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.066 hours/ns, 54.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042035 | 0.042035 | 0.042035 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156598619596, Press = 0.941370800462632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1398000 -9112.2164 -9112.2164 -9283.1626 -9283.1626 330.70702 330.70702 95750.108 95750.108 -911.44906 -911.44906 1399000 -9111.3771 -9111.3771 -9285.6348 -9285.6348 337.1133 337.1133 95906.542 95906.542 -1662.9185 -1662.9185 Loop time of 17.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.848 ns/day, 4.950 hours/ns, 56.112 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.596 | 17.596 | 17.596 | 0.0 | 98.73 Neigh | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.10 Comm | 0.041739 | 0.041739 | 0.041739 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.83 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547436 ave 547436 max 547436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547436 Ave neighs/atom = 136.859 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157219352457, Press = 0.943799510048517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1399000 -9111.3771 -9111.3771 -9285.6348 -9285.6348 337.1133 337.1133 95906.542 95906.542 -1662.9185 -1662.9185 1400000 -9114.8411 -9114.8411 -9287.7194 -9287.7194 334.44484 334.44484 95826.914 95826.914 -339.19585 -339.19585 Loop time of 19.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.995 | 18.995 | 18.995 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043397 | 0.043397 | 0.043397 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.80 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546220 ave 546220 max 546220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546220 Ave neighs/atom = 136.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156147245351, Press = 0.941192555219981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1400000 -9114.8411 -9114.8411 -9287.7194 -9287.7194 334.44484 334.44484 95826.914 95826.914 -339.19585 -339.19585 1401000 -9106.4798 -9106.4798 -9282.402 -9282.402 340.33351 340.33351 95842.652 95842.652 -513.07006 -513.07006 Loop time of 19.0933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.88 | 18.88 | 18.88 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546710 ave 546710 max 546710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546710 Ave neighs/atom = 136.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156094342865, Press = 0.949609458242979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1401000 -9106.4798 -9106.4798 -9282.402 -9282.402 340.33351 340.33351 95842.652 95842.652 -513.07006 -513.07006 1402000 -9113.6719 -9113.6719 -9288.7017 -9288.7017 338.60701 338.60701 95884.081 95884.081 -3975.5424 -3975.5424 Loop time of 18.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.085 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.932 | 17.932 | 17.932 | 0.0 | 98.78 Neigh | 0.013149 | 0.013149 | 0.013149 | 0.0 | 0.07 Comm | 0.041783 | 0.041783 | 0.041783 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.82 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545626 ave 545626 max 545626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545626 Ave neighs/atom = 136.406 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155703972389, Press = 0.949754083029459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1402000 -9113.6719 -9113.6719 -9288.7017 -9288.7017 338.60701 338.60701 95884.081 95884.081 -3975.5424 -3975.5424 1403000 -9117.6361 -9117.6361 -9290.2815 -9290.2815 333.99412 333.99412 95758.232 95758.232 435.91524 435.91524 Loop time of 18.4038 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042266 | 0.042266 | 0.042266 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.81 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546206 ave 546206 max 546206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546206 Ave neighs/atom = 136.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154946606269, Press = 0.932653744867818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1403000 -9117.6361 -9117.6361 -9290.2815 -9290.2815 333.99412 333.99412 95758.232 95758.232 435.91524 435.91524 1404000 -9109.0348 -9109.0348 -9285.9765 -9285.9765 342.30571 342.30571 95783.297 95783.297 -190.16401 -190.16401 Loop time of 18.6113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.731 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 98.67 Neigh | 0.03689 | 0.03689 | 0.03689 | 0.0 | 0.20 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546550 ave 546550 max 546550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546550 Ave neighs/atom = 136.637 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15395789446, Press = 0.922815677034344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1404000 -9109.0348 -9109.0348 -9285.9765 -9285.9765 342.30571 342.30571 95783.297 95783.297 -190.16401 -190.16401 1405000 -9113.7336 -9113.7336 -9288.7943 -9288.7943 338.66688 338.66688 95846.787 95846.787 1322.4713 1322.4713 Loop time of 18.7195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042783 | 0.042783 | 0.042783 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546924 ave 546924 max 546924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546924 Ave neighs/atom = 136.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153592728925, Press = 0.951891826283363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1405000 -9113.7336 -9113.7336 -9288.7943 -9288.7943 338.66688 338.66688 95846.787 95846.787 1322.4713 1322.4713 1406000 -9112.9392 -9112.9392 -9286.0216 -9286.0216 334.83976 334.83976 95830.796 95830.796 34.025795 34.025795 Loop time of 19.2874 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.358 hours/ns, 51.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.073 | 19.073 | 19.073 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043142 | 0.043142 | 0.043142 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546264 ave 546264 max 546264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546264 Ave neighs/atom = 136.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153343989454, Press = 0.932883073357249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1406000 -9112.9392 -9112.9392 -9286.0216 -9286.0216 334.83976 334.83976 95830.796 95830.796 34.025795 34.025795 1407000 -9112.7209 -9112.7209 -9284.1694 -9284.1694 331.6787 331.6787 95765.496 95765.496 2652.8923 2652.8923 Loop time of 18.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.079 hours/ns, 54.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.061 | 18.061 | 18.061 | 0.0 | 98.78 Neigh | 0.013339 | 0.013339 | 0.013339 | 0.0 | 0.07 Comm | 0.041947 | 0.041947 | 0.041947 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546846 ave 546846 max 546846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546846 Ave neighs/atom = 136.712 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154951947774, Press = 0.939609304910766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1407000 -9112.7209 -9112.7209 -9284.1694 -9284.1694 331.6787 331.6787 95765.496 95765.496 2652.8923 2652.8923 1408000 -9108.8902 -9108.8902 -9279.1482 -9279.1482 329.37554 329.37554 95750.542 95750.542 2523.9156 2523.9156 Loop time of 18.4737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042547 | 0.042547 | 0.042547 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547004 ave 547004 max 547004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547004 Ave neighs/atom = 136.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154930309912, Press = 0.940341004649377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1408000 -9108.8902 -9108.8902 -9279.1482 -9279.1482 329.37554 329.37554 95750.542 95750.542 2523.9156 2523.9156 1409000 -9125.169 -9125.169 -9289.6831 -9289.6831 318.26373 318.26373 95860.031 95860.031 -626.3227 -626.3227 Loop time of 17.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.770 hours/ns, 58.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.967 | 16.967 | 16.967 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14469 | 0.14469 | 0.14469 | 0.0 | 0.84 Other | | 0.01781 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547028 ave 547028 max 547028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547028 Ave neighs/atom = 136.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153887671446, Press = 0.951409301356079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1409000 -9125.169 -9125.169 -9289.6831 -9289.6831 318.26373 318.26373 95860.031 95860.031 -626.3227 -626.3227 1410000 -9113.0084 -9113.0084 -9287.5301 -9287.5301 337.62405 337.62405 95811.526 95811.526 1109.0757 1109.0757 Loop time of 18.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.007 hours/ns, 55.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.815 | 17.815 | 17.815 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546530 ave 546530 max 546530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546530 Ave neighs/atom = 136.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152646463166, Press = 0.943734366971259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1410000 -9113.0084 -9113.0084 -9287.5301 -9287.5301 337.62405 337.62405 95811.526 95811.526 1109.0757 1109.0757 1411000 -9109.5971 -9109.5971 -9284.3864 -9284.3864 338.14171 338.14171 95804.979 95804.979 -1509.1498 -1509.1498 Loop time of 18.6657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042589 | 0.042589 | 0.042589 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546520 ave 546520 max 546520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546520 Ave neighs/atom = 136.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153980785812, Press = 0.937055002065853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1411000 -9109.5971 -9109.5971 -9284.3864 -9284.3864 338.14171 338.14171 95804.979 95804.979 -1509.1498 -1509.1498 1412000 -9115.7159 -9115.7159 -9285.3625 -9285.3625 328.19278 328.19278 95839.743 95839.743 -822.24332 -822.24332 Loop time of 18.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 98.80 Neigh | 0.013133 | 0.013133 | 0.013133 | 0.0 | 0.07 Comm | 0.042723 | 0.042723 | 0.042723 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546634 ave 546634 max 546634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546634 Ave neighs/atom = 136.659 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153553341398, Press = 0.935946792622475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1412000 -9115.7159 -9115.7159 -9285.3625 -9285.3625 328.19278 328.19278 95839.743 95839.743 -822.24332 -822.24332 1413000 -9114.1253 -9114.1253 -9285.6711 -9285.6711 331.86694 331.86694 95824.015 95824.015 775.74854 775.74854 Loop time of 18.5148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.143 hours/ns, 54.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.304 | 18.304 | 18.304 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042015 | 0.042015 | 0.042015 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546642 ave 546642 max 546642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546642 Ave neighs/atom = 136.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15390049866, Press = 0.925137497263733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1413000 -9114.1253 -9114.1253 -9285.6711 -9285.6711 331.86694 331.86694 95824.015 95824.015 775.74854 775.74854 1414000 -9110.6611 -9110.6611 -9284.5886 -9284.5886 336.47452 336.47452 95899.112 95899.112 -1692.4009 -1692.4009 Loop time of 17.918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.71 | 17.71 | 17.71 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041631 | 0.041631 | 0.041631 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.83 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546750 ave 546750 max 546750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546750 Ave neighs/atom = 136.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152924360075, Press = 0.938229231943108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1414000 -9110.6611 -9110.6611 -9284.5886 -9284.5886 336.47452 336.47452 95899.112 95899.112 -1692.4009 -1692.4009 1415000 -9115.6284 -9115.6284 -9287.3246 -9287.3246 332.15803 332.15803 95794.204 95794.204 -365.55681 -365.55681 Loop time of 18.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.015 | 18.015 | 18.015 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041805 | 0.041805 | 0.041805 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546160 ave 546160 max 546160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546160 Ave neighs/atom = 136.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152644481706, Press = 0.948291478589985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1415000 -9115.6284 -9115.6284 -9287.3246 -9287.3246 332.15803 332.15803 95794.204 95794.204 -365.55681 -365.55681 1416000 -9114.7834 -9114.7834 -9284.5565 -9284.5565 328.43748 328.43748 95826.601 95826.601 825.55695 825.55695 Loop time of 18.9912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.275 hours/ns, 52.656 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.778 | 18.778 | 18.778 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042871 | 0.042871 | 0.042871 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546928 ave 546928 max 546928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546928 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15392696765, Press = 0.949761291318523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1416000 -9114.7834 -9114.7834 -9284.5565 -9284.5565 328.43748 328.43748 95826.601 95826.601 825.55695 825.55695 1417000 -9106.0731 -9106.0731 -9281.9027 -9281.9027 340.15422 340.15422 95807.425 95807.425 1428.1122 1428.1122 Loop time of 19.2943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.079 | 19.079 | 19.079 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043197 | 0.043197 | 0.043197 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546738 ave 546738 max 546738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546738 Ave neighs/atom = 136.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15480578815, Press = 0.943099670094537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1417000 -9106.0731 -9106.0731 -9281.9027 -9281.9027 340.15422 340.15422 95807.425 95807.425 1428.1122 1428.1122 1418000 -9114.0159 -9114.0159 -9286.377 -9286.377 333.44426 333.44426 95820.278 95820.278 -616.1951 -616.1951 Loop time of 18.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.111 | 18.111 | 18.111 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042087 | 0.042087 | 0.042087 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546850 ave 546850 max 546850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546850 Ave neighs/atom = 136.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155938935797, Press = 0.932814117712966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1418000 -9114.0159 -9114.0159 -9286.377 -9286.377 333.44426 333.44426 95820.278 95820.278 -616.1951 -616.1951 1419000 -9109.7321 -9109.7321 -9284.4941 -9284.4941 338.08887 338.08887 95803.313 95803.313 1161.0269 1161.0269 Loop time of 18.8728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.986 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.66 | 18.66 | 18.66 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042612 | 0.042612 | 0.042612 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546796 ave 546796 max 546796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546796 Ave neighs/atom = 136.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156770821552, Press = 0.926435332896471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1419000 -9109.7321 -9109.7321 -9284.4941 -9284.4941 338.08887 338.08887 95803.313 95803.313 1161.0269 1161.0269 1420000 -9113.6971 -9113.6971 -9285.4425 -9285.4425 332.25316 332.25316 95824.729 95824.729 2431.5613 2431.5613 Loop time of 19.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043599 | 0.043599 | 0.043599 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546696 ave 546696 max 546696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546696 Ave neighs/atom = 136.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15698620685, Press = 0.946205310694191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1420000 -9113.6971 -9113.6971 -9285.4425 -9285.4425 332.25316 332.25316 95824.729 95824.729 2431.5613 2431.5613 1421000 -9115.6866 -9115.6866 -9284.1099 -9284.1099 325.82633 325.82633 95806.737 95806.737 -1482.8471 -1482.8471 Loop time of 18.4185 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042509 | 0.042509 | 0.042509 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546726 ave 546726 max 546726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546726 Ave neighs/atom = 136.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156445704713, Press = 0.909585554444499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1421000 -9115.6866 -9115.6866 -9284.1099 -9284.1099 325.82633 325.82633 95806.737 95806.737 -1482.8471 -1482.8471 1422000 -9112.2364 -9112.2364 -9283.1316 -9283.1316 330.60837 330.60837 95844.791 95844.791 -814.66188 -814.66188 Loop time of 18.8126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.226 hours/ns, 53.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.6 | 18.6 | 18.6 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042479 | 0.042479 | 0.042479 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546730 ave 546730 max 546730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546730 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155435857746, Press = 0.95322535222328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1422000 -9112.2364 -9112.2364 -9283.1316 -9283.1316 330.60837 330.60837 95844.791 95844.791 -814.66188 -814.66188 1423000 -9114.6123 -9114.6123 -9282.78 -9282.78 325.33186 325.33186 95829.717 95829.717 934.61294 934.61294 Loop time of 19.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.035 | 19.035 | 19.035 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043168 | 0.043168 | 0.043168 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546364 ave 546364 max 546364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546364 Ave neighs/atom = 136.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155201346275, Press = 0.93674806607126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1423000 -9114.6123 -9114.6123 -9282.78 -9282.78 325.33186 325.33186 95829.717 95829.717 934.61294 934.61294 1424000 -9112.5197 -9112.5197 -9287.3825 -9287.3825 338.28395 338.28395 95893.113 95893.113 -1198.8097 -1198.8097 Loop time of 18.8976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.684 | 18.684 | 18.684 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042623 | 0.042623 | 0.042623 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546826 ave 546826 max 546826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546826 Ave neighs/atom = 136.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154805418337, Press = 0.930752524451937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1424000 -9112.5197 -9112.5197 -9287.3825 -9287.3825 338.28395 338.28395 95893.113 95893.113 -1198.8097 -1198.8097 1425000 -9119.4053 -9119.4053 -9287.7535 -9287.7535 325.68097 325.68097 95862.652 95862.652 -703.18141 -703.18141 Loop time of 18.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.233 | 18.233 | 18.233 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042236 | 0.042236 | 0.042236 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546330 ave 546330 max 546330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546330 Ave neighs/atom = 136.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153513611786, Press = 0.95817481790628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1425000 -9119.4053 -9119.4053 -9287.7535 -9287.7535 325.68097 325.68097 95862.652 95862.652 -703.18141 -703.18141 1426000 -9111.3453 -9111.3453 -9283.6942 -9283.6942 333.4207 333.4207 95770.869 95770.869 1110.3264 1110.3264 Loop time of 17.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.946 ns/day, 4.853 hours/ns, 57.242 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041315 | 0.041315 | 0.041315 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14582 | 0.14582 | 0.14582 | 0.0 | 0.83 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546458 ave 546458 max 546458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546458 Ave neighs/atom = 136.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153399623656, Press = 0.948147427019241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1426000 -9111.3453 -9111.3453 -9283.6942 -9283.6942 333.4207 333.4207 95770.869 95770.869 1110.3264 1110.3264 1427000 -9117.2742 -9117.2742 -9288.2483 -9288.2483 330.76096 330.76096 95854.136 95854.136 -942.66618 -942.66618 Loop time of 18.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.062 | 18.062 | 18.062 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041825 | 0.041825 | 0.041825 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546774 ave 546774 max 546774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546774 Ave neighs/atom = 136.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153091697692, Press = 0.932155971795464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1427000 -9117.2742 -9117.2742 -9288.2483 -9288.2483 330.76096 330.76096 95854.136 95854.136 -942.66618 -942.66618 1428000 -9117.1897 -9117.1897 -9286.1973 -9286.1973 326.95679 326.95679 95838.884 95838.884 -1708.8377 -1708.8377 Loop time of 18.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041625 | 0.041625 | 0.041625 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.82 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546656 ave 546656 max 546656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546656 Ave neighs/atom = 136.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152371670885, Press = 0.93264634013443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1428000 -9117.1897 -9117.1897 -9286.1973 -9286.1973 326.95679 326.95679 95838.884 95838.884 -1708.8377 -1708.8377 1429000 -9111.5737 -9111.5737 -9284.9229 -9284.9229 335.35571 335.35571 95783.424 95783.424 3174.7359 3174.7359 Loop time of 18.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.272 hours/ns, 52.686 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.767 | 18.767 | 18.767 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043062 | 0.043062 | 0.043062 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546662 ave 546662 max 546662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546662 Ave neighs/atom = 136.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151049610331, Press = 0.92736459790579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1429000 -9111.5737 -9111.5737 -9284.9229 -9284.9229 335.35571 335.35571 95783.424 95783.424 3174.7359 3174.7359 1430000 -9116.1896 -9116.1896 -9290.1151 -9290.1151 336.47069 336.47069 95829.47 95829.47 2387.5259 2387.5259 Loop time of 18.2942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.084 | 18.084 | 18.084 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042228 | 0.042228 | 0.042228 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547112 ave 547112 max 547112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547112 Ave neighs/atom = 136.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15060304337, Press = 0.947960474913486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1430000 -9116.1896 -9116.1896 -9290.1151 -9290.1151 336.47069 336.47069 95829.47 95829.47 2387.5259 2387.5259 1431000 -9113.028 -9113.028 -9289.3434 -9289.3434 341.0941 341.0941 95865.15 95865.15 160.12656 160.12656 Loop time of 18.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.738 | 18.738 | 18.738 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546670 ave 546670 max 546670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546670 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151785689328, Press = 0.941395976701637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1431000 -9113.028 -9113.028 -9289.3434 -9289.3434 341.0941 341.0941 95865.15 95865.15 160.12656 160.12656 1432000 -9119.1445 -9119.1445 -9285.6838 -9285.6838 322.18154 322.18154 95958.274 95958.274 -3354.6213 -3354.6213 Loop time of 18.6594 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.183 hours/ns, 53.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.448 | 18.448 | 18.448 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042276 | 0.042276 | 0.042276 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546582 ave 546582 max 546582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546582 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152129638126, Press = 0.918633218278039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1432000 -9119.1445 -9119.1445 -9285.6838 -9285.6838 322.18154 322.18154 95958.274 95958.274 -3354.6213 -3354.6213 1433000 -9113.2386 -9113.2386 -9287.8269 -9287.8269 337.75288 337.75288 95806.385 95806.385 396.22266 396.22266 Loop time of 19.1195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 98.81 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 0.07 Comm | 0.042952 | 0.042952 | 0.042952 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546734 ave 546734 max 546734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546734 Ave neighs/atom = 136.684 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151835244978, Press = 0.909313050757786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1433000 -9113.2386 -9113.2386 -9287.8269 -9287.8269 337.75288 337.75288 95806.385 95806.385 396.22266 396.22266 1434000 -9119.393 -9119.393 -9290.2463 -9290.2463 330.52744 330.52744 95829.071 95829.071 -1064.6712 -1064.6712 Loop time of 18.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042089 | 0.042089 | 0.042089 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546452 ave 546452 max 546452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546452 Ave neighs/atom = 136.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152886510646, Press = 0.921099078287903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1434000 -9119.393 -9119.393 -9290.2463 -9290.2463 330.52744 330.52744 95829.071 95829.071 -1064.6712 -1064.6712 1435000 -9111.0386 -9111.0386 -9289.097 -9289.097 344.46619 344.46619 95885.608 95885.608 1140.1382 1140.1382 Loop time of 18.863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546680 ave 546680 max 546680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546680 Ave neighs/atom = 136.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152872644084, Press = 0.89003340095495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1435000 -9111.0386 -9111.0386 -9289.097 -9289.097 344.46619 344.46619 95885.608 95885.608 1140.1382 1140.1382 1436000 -9119.6365 -9119.6365 -9289.4771 -9289.4771 328.56829 328.56829 95792.25 95792.25 599.98464 599.98464 Loop time of 18.66 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.183 hours/ns, 53.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.80 Neigh | 0.013118 | 0.013118 | 0.013118 | 0.0 | 0.07 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546800 ave 546800 max 546800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546800 Ave neighs/atom = 136.7 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154110222484, Press = 0.930317699766703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1436000 -9119.6365 -9119.6365 -9289.4771 -9289.4771 328.56829 328.56829 95792.25 95792.25 599.98464 599.98464 1437000 -9111.1779 -9111.1779 -9285.4777 -9285.4777 337.1948 337.1948 95899.682 95899.682 2636.9435 2636.9435 Loop time of 18.2707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.061 | 18.061 | 18.061 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546722 ave 546722 max 546722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546722 Ave neighs/atom = 136.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154707563977, Press = 0.9332033439289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1437000 -9111.1779 -9111.1779 -9285.4777 -9285.4777 337.1948 337.1948 95899.682 95899.682 2636.9435 2636.9435 1438000 -9115.9252 -9115.9252 -9287.9335 -9287.9335 332.7617 332.7617 95836.915 95836.915 296.3885 296.3885 Loop time of 18.5598 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.348 | 18.348 | 18.348 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546348 ave 546348 max 546348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546348 Ave neighs/atom = 136.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155914808498, Press = 0.920718348098432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1438000 -9115.9252 -9115.9252 -9287.9335 -9287.9335 332.7617 332.7617 95836.915 95836.915 296.3885 296.3885 1439000 -9116.0399 -9116.0399 -9289.5168 -9289.5168 335.60288 335.60288 95824.638 95824.638 3084.1974 3084.1974 Loop time of 18.5938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042396 | 0.042396 | 0.042396 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546842 ave 546842 max 546842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546842 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155582060621, Press = 0.932755061622875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1439000 -9116.0399 -9116.0399 -9289.5168 -9289.5168 335.60288 335.60288 95824.638 95824.638 3084.1974 3084.1974 1440000 -9112.8327 -9112.8327 -9290.0849 -9290.0849 342.9064 342.9064 95846.93 95846.93 1289.4472 1289.4472 Loop time of 18.2742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041544 | 0.041544 | 0.041544 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546834 ave 546834 max 546834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546834 Ave neighs/atom = 136.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157116322349, Press = 0.94537608320224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1440000 -9112.8327 -9112.8327 -9290.0849 -9290.0849 342.9064 342.9064 95846.93 95846.93 1289.4472 1289.4472 1441000 -9115.4241 -9115.4241 -9286.4764 -9286.4764 330.91229 330.91229 95823.478 95823.478 478.473 478.473 Loop time of 19.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.383 hours/ns, 51.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043251 | 0.043251 | 0.043251 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546418 ave 546418 max 546418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546418 Ave neighs/atom = 136.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157550664809, Press = 0.913627360961494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1441000 -9115.4241 -9115.4241 -9286.4764 -9286.4764 330.91229 330.91229 95823.478 95823.478 478.473 478.473 1442000 -9123.9055 -9123.9055 -9292.4953 -9292.4953 326.14832 326.14832 95818.125 95818.125 940.79243 940.79243 Loop time of 18.8781 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042554 | 0.042554 | 0.042554 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546752 ave 546752 max 546752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546752 Ave neighs/atom = 136.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156924256868, Press = 0.924925356359059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1442000 -9123.9055 -9123.9055 -9292.4953 -9292.4953 326.14832 326.14832 95818.125 95818.125 940.79243 940.79243 1443000 -9112.8134 -9112.8134 -9288.2043 -9288.2043 339.3055 339.3055 95832.252 95832.252 -2055.5264 -2055.5264 Loop time of 19.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.368 ns/day, 5.495 hours/ns, 50.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.546 | 19.546 | 19.546 | 0.0 | 98.81 Neigh | 0.018848 | 0.018848 | 0.018848 | 0.0 | 0.10 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.78 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546602 ave 546602 max 546602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546602 Ave neighs/atom = 136.65 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156340322296, Press = 0.912936260249039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1443000 -9112.8134 -9112.8134 -9288.2043 -9288.2043 339.3055 339.3055 95832.252 95832.252 -2055.5264 -2055.5264 1444000 -9117.477 -9117.477 -9287.6624 -9287.6624 329.23529 329.23529 95855.813 95855.813 -3115.7057 -3115.7057 Loop time of 18.3992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042309 | 0.042309 | 0.042309 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546608 ave 546608 max 546608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546608 Ave neighs/atom = 136.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157471695131, Press = 0.916824562908455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1444000 -9117.477 -9117.477 -9287.6624 -9287.6624 329.23529 329.23529 95855.813 95855.813 -3115.7057 -3115.7057 1445000 -9110.034 -9110.034 -9284.4467 -9284.4467 337.41321 337.41321 95828.188 95828.188 4095.0245 4095.0245 Loop time of 17.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.543 | 17.543 | 17.543 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042331 | 0.042331 | 0.042331 | 0.0 | 0.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.83 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546512 ave 546512 max 546512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546512 Ave neighs/atom = 136.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158803553631, Press = 0.922748268579559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1445000 -9110.034 -9110.034 -9284.4467 -9284.4467 337.41321 337.41321 95828.188 95828.188 4095.0245 4095.0245 1446000 -9118.4497 -9118.4497 -9291.4544 -9291.4544 334.6893 334.6893 95837.359 95837.359 -1456.2195 -1456.2195 Loop time of 19.6508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.459 hours/ns, 50.888 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.434 | 19.434 | 19.434 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04372 | 0.04372 | 0.04372 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.78 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546722 ave 546722 max 546722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546722 Ave neighs/atom = 136.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158758090068, Press = 0.934338394584277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1446000 -9118.4497 -9118.4497 -9291.4544 -9291.4544 334.6893 334.6893 95837.359 95837.359 -1456.2195 -1456.2195 1447000 -9112.8719 -9112.8719 -9288.7383 -9288.7383 340.22563 340.22563 95883.082 95883.082 322.85717 322.85717 Loop time of 18.9542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.708 | 18.708 | 18.708 | 0.0 | 98.70 Neigh | 0.031684 | 0.031684 | 0.031684 | 0.0 | 0.17 Comm | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546612 ave 546612 max 546612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546612 Ave neighs/atom = 136.653 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157866643587, Press = 0.928090437115273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1447000 -9112.8719 -9112.8719 -9288.7383 -9288.7383 340.22563 340.22563 95883.082 95883.082 322.85717 322.85717 1448000 -9120.4982 -9120.4982 -9287.9112 -9287.9112 323.87174 323.87174 95832.674 95832.674 -942.29225 -942.29225 Loop time of 18.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.075 | 18.075 | 18.075 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041998 | 0.041998 | 0.041998 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546350 ave 546350 max 546350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546350 Ave neighs/atom = 136.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158035181795, Press = 0.917353413111307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1448000 -9120.4982 -9120.4982 -9287.9112 -9287.9112 323.87174 323.87174 95832.674 95832.674 -942.29225 -942.29225 1449000 -9109.6719 -9109.6719 -9285.8531 -9285.8531 340.83454 340.83454 95885.902 95885.902 1271.252 1271.252 Loop time of 18.9711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.758 | 18.758 | 18.758 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546658 ave 546658 max 546658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546658 Ave neighs/atom = 136.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158748607479, Press = 0.932734647994383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1449000 -9109.6719 -9109.6719 -9285.8531 -9285.8531 340.83454 340.83454 95885.902 95885.902 1271.252 1271.252 1450000 -9116.9498 -9116.9498 -9284.9838 -9284.9838 325.07306 325.07306 95912.303 95912.303 605.67929 605.67929 Loop time of 18.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.062 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.286 | 18.286 | 18.286 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042482 | 0.042482 | 0.042482 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546412 ave 546412 max 546412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546412 Ave neighs/atom = 136.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159028865824, Press = 0.915728585855343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1450000 -9116.9498 -9116.9498 -9284.9838 -9284.9838 325.07306 325.07306 95912.303 95912.303 605.67929 605.67929 1451000 -9108.8393 -9108.8393 -9284.3705 -9284.3705 339.57697 339.57697 95891.676 95891.676 600.4608 600.4608 Loop time of 18.3623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.459 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042102 | 0.042102 | 0.042102 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545936 ave 545936 max 545936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545936 Ave neighs/atom = 136.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159338926013, Press = 0.9195514823255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1451000 -9108.8393 -9108.8393 -9284.3705 -9284.3705 339.57697 339.57697 95891.676 95891.676 600.4608 600.4608 1452000 -9119.0369 -9119.0369 -9290.6342 -9290.6342 331.96661 331.96661 95929.531 95929.531 -1585.9375 -1585.9375 Loop time of 18.1622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.953 | 17.953 | 17.953 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041998 | 0.041998 | 0.041998 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.82 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546278 ave 546278 max 546278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546278 Ave neighs/atom = 136.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160125504365, Press = 0.926416175782743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1452000 -9119.0369 -9119.0369 -9290.6342 -9290.6342 331.96661 331.96661 95929.531 95929.531 -1585.9375 -1585.9375 1453000 -9110.7119 -9110.7119 -9288.1484 -9288.1484 343.26293 343.26293 95760.579 95760.579 2780.3136 2780.3136 Loop time of 18.9593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.746 | 18.746 | 18.746 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042816 | 0.042816 | 0.042816 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546112 ave 546112 max 546112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546112 Ave neighs/atom = 136.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161202553457, Press = 0.914188261805805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1453000 -9110.7119 -9110.7119 -9288.1484 -9288.1484 343.26293 343.26293 95760.579 95760.579 2780.3136 2780.3136 1454000 -9118.9866 -9118.9866 -9288.4228 -9288.4228 327.78593 327.78593 95803.188 95803.188 -1553.813 -1553.813 Loop time of 18.6862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.191 hours/ns, 53.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.474 | 18.474 | 18.474 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042653 | 0.042653 | 0.042653 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547294 ave 547294 max 547294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547294 Ave neighs/atom = 136.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161978368593, Press = 0.92037488064988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1454000 -9118.9866 -9118.9866 -9288.4228 -9288.4228 327.78593 327.78593 95803.188 95803.188 -1553.813 -1553.813 1455000 -9117.0485 -9117.0485 -9290.2756 -9290.2756 335.11944 335.11944 95898.367 95898.367 -2895.6306 -2895.6306 Loop time of 17.7679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.863 ns/day, 4.936 hours/ns, 56.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.561 | 17.561 | 17.561 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041534 | 0.041534 | 0.041534 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.83 Other | | 0.01804 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6988 ave 6988 max 6988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546812 ave 546812 max 546812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546812 Ave neighs/atom = 136.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161956717313, Press = 0.91306375051372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1455000 -9117.0485 -9117.0485 -9290.2756 -9290.2756 335.11944 335.11944 95898.367 95898.367 -2895.6306 -2895.6306 1456000 -9115.6762 -9115.6762 -9289.3193 -9289.3193 335.92445 335.92445 95908.713 95908.713 -1428.7888 -1428.7888 Loop time of 18.669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.457 | 18.457 | 18.457 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042682 | 0.042682 | 0.042682 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546384 ave 546384 max 546384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546384 Ave neighs/atom = 136.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162609364962, Press = 0.899507223960568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1456000 -9115.6762 -9115.6762 -9289.3193 -9289.3193 335.92445 335.92445 95908.713 95908.713 -1428.7888 -1428.7888 1457000 -9121.5585 -9121.5585 -9289.9242 -9289.9242 325.71478 325.71478 95985.942 95985.942 -457.72518 -457.72518 Loop time of 18.4332 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.250 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.223 | 18.223 | 18.223 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042068 | 0.042068 | 0.042068 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546194 ave 546194 max 546194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546194 Ave neighs/atom = 136.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163561164037, Press = 0.905189699924001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1457000 -9121.5585 -9121.5585 -9289.9242 -9289.9242 325.71478 325.71478 95985.942 95985.942 -457.72518 -457.72518 1458000 -9114.5797 -9114.5797 -9290.5536 -9290.5536 340.43357 340.43357 95845.95 95845.95 -1212.9047 -1212.9047 Loop time of 18.5342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042395 | 0.042395 | 0.042395 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545510 ave 545510 max 545510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545510 Ave neighs/atom = 136.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162770689372, Press = 0.910198745862392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1458000 -9114.5797 -9114.5797 -9290.5536 -9290.5536 340.43357 340.43357 95845.95 95845.95 -1212.9047 -1212.9047 1459000 -9122.0055 -9122.0055 -9291.5034 -9291.5034 327.90521 327.90521 95933.73 95933.73 -1024.2844 -1024.2844 Loop time of 18.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 98.67 Neigh | 0.036415 | 0.036415 | 0.036415 | 0.0 | 0.19 Comm | 0.042814 | 0.042814 | 0.042814 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546394 ave 546394 max 546394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546394 Ave neighs/atom = 136.599 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161244397609, Press = 0.914244684284221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1459000 -9122.0055 -9122.0055 -9291.5034 -9291.5034 327.90521 327.90521 95933.73 95933.73 -1024.2844 -1024.2844 1460000 -9114.1099 -9114.1099 -9286.1445 -9286.1445 332.81259 332.81259 95840.644 95840.644 255.48111 255.48111 Loop time of 18.1992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.747 ns/day, 5.055 hours/ns, 54.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.989 | 17.989 | 17.989 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042049 | 0.042049 | 0.042049 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.82 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545744 ave 545744 max 545744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545744 Ave neighs/atom = 136.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161395452955, Press = 0.908391361692454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1460000 -9114.1099 -9114.1099 -9286.1445 -9286.1445 332.81259 332.81259 95840.644 95840.644 255.48111 255.48111 1461000 -9119.9443 -9119.9443 -9290.6647 -9290.6647 330.27023 330.27023 95934.526 95934.526 -629.32384 -629.32384 Loop time of 18.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042561 | 0.042561 | 0.042561 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546452 ave 546452 max 546452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546452 Ave neighs/atom = 136.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.160071055367, Press = 0.910882194886052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1461000 -9119.9443 -9119.9443 -9290.6647 -9290.6647 330.27023 330.27023 95934.526 95934.526 -629.32384 -629.32384 1462000 -9113.9102 -9113.9102 -9283.5734 -9283.5734 328.22497 328.22497 95869.704 95869.704 362.73497 362.73497 Loop time of 19.475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.348 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.259 | 19.259 | 19.259 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043126 | 0.043126 | 0.043126 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545894 ave 545894 max 545894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545894 Ave neighs/atom = 136.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15970171668, Press = 0.916751204387083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1462000 -9113.9102 -9113.9102 -9283.5734 -9283.5734 328.22497 328.22497 95869.704 95869.704 362.73497 362.73497 1463000 -9117.977 -9117.977 -9291.348 -9291.348 335.39796 335.39796 95851.359 95851.359 1384.2512 1384.2512 Loop time of 18.5845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.373 | 18.373 | 18.373 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042632 | 0.042632 | 0.042632 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546274 ave 546274 max 546274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546274 Ave neighs/atom = 136.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15948136941, Press = 0.932406634894346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1463000 -9117.977 -9117.977 -9291.348 -9291.348 335.39796 335.39796 95851.359 95851.359 1384.2512 1384.2512 1464000 -9122.6822 -9122.6822 -9293.3937 -9293.3937 330.25297 330.25297 95891.018 95891.018 -666.88289 -666.88289 Loop time of 18.311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.086 hours/ns, 54.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041822 | 0.041822 | 0.041822 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546676 ave 546676 max 546676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546676 Ave neighs/atom = 136.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159756539842, Press = 0.910909853272674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1464000 -9122.6822 -9122.6822 -9293.3937 -9293.3937 330.25297 330.25297 95891.018 95891.018 -666.88289 -666.88289 1465000 -9114.6068 -9114.6068 -9286.502 -9286.502 332.54302 332.54302 95904.939 95904.939 418.78475 418.78475 Loop time of 18.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.81 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546066 ave 546066 max 546066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546066 Ave neighs/atom = 136.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158516940679, Press = 0.925766490362918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1465000 -9114.6068 -9114.6068 -9286.502 -9286.502 332.54302 332.54302 95904.939 95904.939 418.78475 418.78475 1466000 -9118.1822 -9118.1822 -9290.5901 -9290.5901 333.53477 333.53477 95782.8 95782.8 518.86097 518.86097 Loop time of 18.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042125 | 0.042125 | 0.042125 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546278 ave 546278 max 546278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546278 Ave neighs/atom = 136.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157873429438, Press = 0.916283664786268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1466000 -9118.1822 -9118.1822 -9290.5901 -9290.5901 333.53477 333.53477 95782.8 95782.8 518.86097 518.86097 1467000 -9113.0549 -9113.0549 -9286.5064 -9286.5064 335.55372 335.55372 95869.217 95869.217 1472.1955 1472.1955 Loop time of 17.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.704 | 17.704 | 17.704 | 0.0 | 98.74 Neigh | 0.01841 | 0.01841 | 0.01841 | 0.0 | 0.10 Comm | 0.04165 | 0.04165 | 0.04165 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.82 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546520 ave 546520 max 546520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546520 Ave neighs/atom = 136.63 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158261326143, Press = 0.922042898100063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1467000 -9113.0549 -9113.0549 -9286.5064 -9286.5064 335.55372 335.55372 95869.217 95869.217 1472.1955 1472.1955 1468000 -9114.8942 -9114.8942 -9288.0997 -9288.0997 335.07789 335.07789 95921.765 95921.765 488.72372 488.72372 Loop time of 18.8501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.584 ns/day, 5.236 hours/ns, 53.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.638 | 18.638 | 18.638 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042652 | 0.042652 | 0.042652 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546292 ave 546292 max 546292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546292 Ave neighs/atom = 136.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157278050161, Press = 0.901441577482796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1468000 -9114.8942 -9114.8942 -9288.0997 -9288.0997 335.07789 335.07789 95921.765 95921.765 488.72372 488.72372 1469000 -9116.8197 -9116.8197 -9290.6563 -9290.6563 336.29872 336.29872 95922.722 95922.722 -1845.7381 -1845.7381 Loop time of 18.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.267 hours/ns, 52.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.75 | 18.75 | 18.75 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042471 | 0.042471 | 0.042471 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546072 ave 546072 max 546072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546072 Ave neighs/atom = 136.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156459393184, Press = 0.915876344356271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1469000 -9116.8197 -9116.8197 -9290.6563 -9290.6563 336.29872 336.29872 95922.722 95922.722 -1845.7381 -1845.7381 1470000 -9115.58 -9115.58 -9287.7183 -9287.7183 333.01338 333.01338 95899.217 95899.217 2498.1825 2498.1825 Loop time of 19.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.361 | 19.361 | 19.361 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043483 | 0.043483 | 0.043483 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.79 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546172 ave 546172 max 546172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546172 Ave neighs/atom = 136.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155944901537, Press = 0.915425332736864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1470000 -9115.58 -9115.58 -9287.7183 -9287.7183 333.01338 333.01338 95899.217 95899.217 2498.1825 2498.1825 1471000 -9117.7041 -9117.7041 -9289.6997 -9289.6997 332.73722 332.73722 95799.068 95799.068 -122.11004 -122.11004 Loop time of 18.7214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.51 | 18.51 | 18.51 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042321 | 0.042321 | 0.042321 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546252 ave 546252 max 546252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546252 Ave neighs/atom = 136.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155630096024, Press = 0.902332877562897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1471000 -9117.7041 -9117.7041 -9289.6997 -9289.6997 332.73722 332.73722 95799.068 95799.068 -122.11004 -122.11004 1472000 -9116.3256 -9116.3256 -9288.3268 -9288.3268 332.74793 332.74793 95929.003 95929.003 596.57018 596.57018 Loop time of 19.0721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.839 | 18.839 | 18.839 | 0.0 | 98.78 Neigh | 0.018802 | 0.018802 | 0.018802 | 0.0 | 0.10 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546278 ave 546278 max 546278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546278 Ave neighs/atom = 136.57 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15486823414, Press = 0.910930988253986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1472000 -9116.3256 -9116.3256 -9288.3268 -9288.3268 332.74793 332.74793 95929.003 95929.003 596.57018 596.57018 1473000 -9115.0197 -9115.0197 -9287.5481 -9287.5481 333.76791 333.76791 95873.226 95873.226 -264.70431 -264.70431 Loop time of 17.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.508 | 17.508 | 17.508 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041235 | 0.041235 | 0.041235 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.83 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545956 ave 545956 max 545956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545956 Ave neighs/atom = 136.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153432575853, Press = 0.882050718517463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1473000 -9115.0197 -9115.0197 -9287.5481 -9287.5481 333.76791 333.76791 95873.226 95873.226 -264.70431 -264.70431 1474000 -9123.9064 -9123.9064 -9294.4831 -9294.4831 329.9923 329.9923 95906.029 95906.029 891.58754 891.58754 Loop time of 18.4993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041885 | 0.041885 | 0.041885 | 0.0 | 0.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.82 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546238 ave 546238 max 546238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546238 Ave neighs/atom = 136.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15276006058, Press = 0.883231599074988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1474000 -9123.9064 -9123.9064 -9294.4831 -9294.4831 329.9923 329.9923 95906.029 95906.029 891.58754 891.58754 1475000 -9117.3513 -9117.3513 -9285.4304 -9285.4304 325.16041 325.16041 95818.624 95818.624 1974.087 1974.087 Loop time of 18.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.291 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 98.78 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.07 Comm | 0.042171 | 0.042171 | 0.042171 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.81 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546036 ave 546036 max 546036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546036 Ave neighs/atom = 136.509 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151851665443, Press = 0.902066242074024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1475000 -9117.3513 -9117.3513 -9285.4304 -9285.4304 325.16041 325.16041 95818.624 95818.624 1974.087 1974.087 1476000 -9111.8911 -9111.8911 -9285.8152 -9285.8152 336.46795 336.46795 95943.282 95943.282 -2677.2016 -2677.2016 Loop time of 19.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.80 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546840 ave 546840 max 546840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546840 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151968300274, Press = 0.907731460977331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1476000 -9111.8911 -9111.8911 -9285.8152 -9285.8152 336.46795 336.46795 95943.282 95943.282 -2677.2016 -2677.2016 1477000 -9117.351 -9117.351 -9289.8022 -9289.8022 333.61859 333.61859 95906.385 95906.385 -523.23876 -523.23876 Loop time of 18.4921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.281 | 18.281 | 18.281 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042452 | 0.042452 | 0.042452 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545688 ave 545688 max 545688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545688 Ave neighs/atom = 136.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153556015597, Press = 0.912753800376929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1477000 -9117.351 -9117.351 -9289.8022 -9289.8022 333.61859 333.61859 95906.385 95906.385 -523.23876 -523.23876 1478000 -9122.0692 -9122.0692 -9291.9406 -9291.9406 328.62764 328.62764 95975.118 95975.118 -2082.0021 -2082.0021 Loop time of 18.902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.671 | 18.671 | 18.671 | 0.0 | 98.78 Neigh | 0.018356 | 0.018356 | 0.018356 | 0.0 | 0.10 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546450 ave 546450 max 546450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546450 Ave neighs/atom = 136.613 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153471166822, Press = 0.910577331651791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1478000 -9122.0692 -9122.0692 -9291.9406 -9291.9406 328.62764 328.62764 95975.118 95975.118 -2082.0021 -2082.0021 1479000 -9116.5016 -9116.5016 -9289.8816 -9289.8816 335.4154 335.4154 95971.383 95971.383 -1986.4457 -1986.4457 Loop time of 18.5032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 98.77 Neigh | 0.017153 | 0.017153 | 0.017153 | 0.0 | 0.09 Comm | 0.042449 | 0.042449 | 0.042449 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546240 ave 546240 max 546240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546240 Ave neighs/atom = 136.56 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152344935669, Press = 0.909363772887616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1479000 -9116.5016 -9116.5016 -9289.8816 -9289.8816 335.4154 335.4154 95971.383 95971.383 -1986.4457 -1986.4457 1480000 -9120.2427 -9120.2427 -9289.9666 -9289.9666 328.34248 328.34248 95890.705 95890.705 1514.0461 1514.0461 Loop time of 19.4345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.2 | 19.2 | 19.2 | 0.0 | 98.80 Neigh | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.09 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546378 ave 546378 max 546378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546378 Ave neighs/atom = 136.595 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152284856546, Press = 0.904618361170224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1480000 -9120.2427 -9120.2427 -9289.9666 -9289.9666 328.34248 328.34248 95890.705 95890.705 1514.0461 1514.0461 1481000 -9117.3043 -9117.3043 -9290.1117 -9290.1117 334.30746 334.30746 95881.312 95881.312 53.218633 53.218633 Loop time of 18.5227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041913 | 0.041913 | 0.041913 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546404 ave 546404 max 546404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546404 Ave neighs/atom = 136.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151696456346, Press = 0.89916760643213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1481000 -9117.3043 -9117.3043 -9290.1117 -9290.1117 334.30746 334.30746 95881.312 95881.312 53.218633 53.218633 1482000 -9119.6701 -9119.6701 -9291.4223 -9291.4223 332.26628 332.26628 96015.224 96015.224 1065.2887 1065.2887 Loop time of 18.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.226 | 18.226 | 18.226 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042329 | 0.042329 | 0.042329 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546400 ave 546400 max 546400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546400 Ave neighs/atom = 136.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152237687934, Press = 0.900986287924053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1482000 -9119.6701 -9119.6701 -9291.4223 -9291.4223 332.26628 332.26628 96015.224 96015.224 1065.2887 1065.2887 1483000 -9119.545 -9119.545 -9292.2839 -9292.2839 334.17504 334.17504 95961.065 95961.065 -4173.3946 -4173.3946 Loop time of 18.8369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545348 ave 545348 max 545348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545348 Ave neighs/atom = 136.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153339446889, Press = 0.906562046791039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1483000 -9119.545 -9119.545 -9292.2839 -9292.2839 334.17504 334.17504 95961.065 95961.065 -4173.3946 -4173.3946 1484000 -9114.3255 -9114.3255 -9287.0394 -9287.0394 334.12681 334.12681 95951.875 95951.875 958.67551 958.67551 Loop time of 19.362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.378 hours/ns, 51.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043445 | 0.043445 | 0.043445 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545764 ave 545764 max 545764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545764 Ave neighs/atom = 136.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153876824654, Press = 0.932603121044612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1484000 -9114.3255 -9114.3255 -9287.0394 -9287.0394 334.12681 334.12681 95951.875 95951.875 958.67551 958.67551 1485000 -9122.5056 -9122.5056 -9293.9038 -9293.9038 331.58145 331.58145 95832.502 95832.502 1585.4363 1585.4363 Loop time of 18.2033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.056 hours/ns, 54.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.994 | 17.994 | 17.994 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041823 | 0.041823 | 0.041823 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.82 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546006 ave 546006 max 546006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546006 Ave neighs/atom = 136.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15296709367, Press = 0.93240196085618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1485000 -9122.5056 -9122.5056 -9293.9038 -9293.9038 331.58145 331.58145 95832.502 95832.502 1585.4363 1585.4363 1486000 -9114.3492 -9114.3492 -9285.7437 -9285.7437 331.57422 331.57422 95977.529 95977.529 -1732.4831 -1732.4831 Loop time of 18.6478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042574 | 0.042574 | 0.042574 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546734 ave 546734 max 546734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546734 Ave neighs/atom = 136.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153487194985, Press = 0.911060064497579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1486000 -9114.3492 -9114.3492 -9285.7437 -9285.7437 331.57422 331.57422 95977.529 95977.529 -1732.4831 -1732.4831 1487000 -9121.0928 -9121.0928 -9293.0372 -9293.0372 332.63812 332.63812 95821.074 95821.074 1419.2555 1419.2555 Loop time of 19.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.138 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545690 ave 545690 max 545690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545690 Ave neighs/atom = 136.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153704783151, Press = 0.901024001247715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1487000 -9121.0928 -9121.0928 -9293.0372 -9293.0372 332.63812 332.63812 95821.074 95821.074 1419.2555 1419.2555 1488000 -9114.9207 -9114.9207 -9288.3841 -9288.3841 335.57665 335.57665 95870.981 95870.981 1078.0364 1078.0364 Loop time of 18.2761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042099 | 0.042099 | 0.042099 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546614 ave 546614 max 546614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546614 Ave neighs/atom = 136.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15328058691, Press = 0.894738414792991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1488000 -9114.9207 -9114.9207 -9288.3841 -9288.3841 335.57665 335.57665 95870.981 95870.981 1078.0364 1078.0364 1489000 -9116.9046 -9116.9046 -9290.783 -9290.783 336.37951 336.37951 95980.727 95980.727 808.38153 808.38153 Loop time of 17.9742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041489 | 0.041489 | 0.041489 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.82 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546544 ave 546544 max 546544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546544 Ave neighs/atom = 136.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152845414809, Press = 0.891165946212121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1489000 -9116.9046 -9116.9046 -9290.783 -9290.783 336.37951 336.37951 95980.727 95980.727 808.38153 808.38153 1490000 -9116.5453 -9116.5453 -9290.7604 -9290.7604 337.0309 337.0309 95983.772 95983.772 -1792.2503 -1792.2503 Loop time of 18.8382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042787 | 0.042787 | 0.042787 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.81 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545792 ave 545792 max 545792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545792 Ave neighs/atom = 136.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151889468212, Press = 0.906615213700853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1490000 -9116.5453 -9116.5453 -9290.7604 -9290.7604 337.0309 337.0309 95983.772 95983.772 -1792.2503 -1792.2503 1491000 -9119.8785 -9119.8785 -9289.6183 -9289.6183 328.37317 328.37317 95908.057 95908.057 -428.73035 -428.73035 Loop time of 18.435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04196 | 0.04196 | 0.04196 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545906 ave 545906 max 545906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545906 Ave neighs/atom = 136.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153259312492, Press = 0.89752023248934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1491000 -9119.8785 -9119.8785 -9289.6183 -9289.6183 328.37317 328.37317 95908.057 95908.057 -428.73035 -428.73035 1492000 -9120.9971 -9120.9971 -9291.7802 -9291.7802 330.39137 330.39137 95919.52 95919.52 -2178.3618 -2178.3618 Loop time of 17.9729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.992 hours/ns, 55.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.766 | 17.766 | 17.766 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041815 | 0.041815 | 0.041815 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.82 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546474 ave 546474 max 546474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546474 Ave neighs/atom = 136.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15351757405, Press = 0.891914589589114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1492000 -9120.9971 -9120.9971 -9291.7802 -9291.7802 330.39137 330.39137 95919.52 95919.52 -2178.3618 -2178.3618 1493000 -9117.1882 -9117.1882 -9288.3803 -9288.3803 331.18272 331.18272 95777.439 95777.439 3271.2472 3271.2472 Loop time of 18.176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.968 | 17.968 | 17.968 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04175 | 0.04175 | 0.04175 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546152 ave 546152 max 546152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546152 Ave neighs/atom = 136.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153836415024, Press = 0.885723921798147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1493000 -9117.1882 -9117.1882 -9288.3803 -9288.3803 331.18272 331.18272 95777.439 95777.439 3271.2472 3271.2472 1494000 -9124.7934 -9124.7934 -9294.6916 -9294.6916 328.6797 328.6797 95831.571 95831.571 2702.7297 2702.7297 Loop time of 19.1561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.943 | 18.943 | 18.943 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043069 | 0.043069 | 0.043069 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547022 ave 547022 max 547022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547022 Ave neighs/atom = 136.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153095587999, Press = 0.89165634393756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1494000 -9124.7934 -9124.7934 -9294.6916 -9294.6916 328.6797 328.6797 95831.571 95831.571 2702.7297 2702.7297 1495000 -9119.8608 -9119.8608 -9290.6473 -9290.6473 330.39804 330.39804 95878.005 95878.005 721.56793 721.56793 Loop time of 20.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.208 ns/day, 5.703 hours/ns, 48.706 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.31 | 20.31 | 20.31 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.76 Other | | 0.01949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546672 ave 546672 max 546672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546672 Ave neighs/atom = 136.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152275587949, Press = 0.892734975379454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1495000 -9119.8608 -9119.8608 -9290.6473 -9290.6473 330.39804 330.39804 95878.005 95878.005 721.56793 721.56793 1496000 -9117.2354 -9117.2354 -9290.2643 -9290.2643 334.73611 334.73611 95904.939 95904.939 1491.0995 1491.0995 Loop time of 18.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.106 | 18.106 | 18.106 | 0.0 | 98.74 Neigh | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.10 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.83 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546490 ave 546490 max 546490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546490 Ave neighs/atom = 136.623 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15374079595, Press = 0.900483969491526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1496000 -9117.2354 -9117.2354 -9290.2643 -9290.2643 334.73611 334.73611 95904.939 95904.939 1491.0995 1491.0995 1497000 -9115.0524 -9115.0524 -9289.0559 -9289.0559 336.62167 336.62167 95976.99 95976.99 -2900.2205 -2900.2205 Loop time of 18.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04232 | 0.04232 | 0.04232 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546502 ave 546502 max 546502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546502 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154224035542, Press = 0.884452862768269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1497000 -9115.0524 -9115.0524 -9289.0559 -9289.0559 336.62167 336.62167 95976.99 95976.99 -2900.2205 -2900.2205 1498000 -9116.1668 -9116.1668 -9289.5535 -9289.5535 335.42835 335.42835 95888.916 95888.916 -428.60819 -428.60819 Loop time of 18.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.337 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.536 | 18.536 | 18.536 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545984 ave 545984 max 545984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545984 Ave neighs/atom = 136.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155387334675, Press = 0.894978425222273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1498000 -9116.1668 -9116.1668 -9289.5535 -9289.5535 335.42835 335.42835 95888.916 95888.916 -428.60819 -428.60819 1499000 -9121.0587 -9121.0587 -9290.4354 -9290.4354 327.67075 327.67075 95815.848 95815.848 -641.69251 -641.69251 Loop time of 19.875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.657 | 19.657 | 19.657 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043841 | 0.043841 | 0.043841 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.78 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546294 ave 546294 max 546294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546294 Ave neighs/atom = 136.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154935373262, Press = 0.882393696931042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1499000 -9121.0587 -9121.0587 -9290.4354 -9290.4354 327.67075 327.67075 95815.848 95815.848 -641.69251 -641.69251 1500000 -9116.2103 -9116.2103 -9293.2728 -9293.2728 342.53943 342.53943 95991.62 95991.62 -151.97361 -151.97361 Loop time of 18.956 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546878 ave 546878 max 546878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546878 Ave neighs/atom = 136.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154374127958, Press = 0.87246417781269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1500000 -9116.2103 -9116.2103 -9293.2728 -9293.2728 342.53943 342.53943 95991.62 95991.62 -151.97361 -151.97361 1501000 -9117.5723 -9117.5723 -9289.6686 -9289.6686 332.9319 332.9319 95905.313 95905.313 -2663.6347 -2663.6347 Loop time of 19.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.293 hours/ns, 52.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 98.77 Neigh | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.10 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546482 ave 546482 max 546482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546482 Ave neighs/atom = 136.62 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154141840948, Press = 0.898521853477861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1501000 -9117.5723 -9117.5723 -9289.6686 -9289.6686 332.9319 332.9319 95905.313 95905.313 -2663.6347 -2663.6347 1502000 -9113.841 -9113.841 -9290.0225 -9290.0225 340.83506 340.83506 95932.413 95932.413 1536.3501 1536.3501 Loop time of 18.3082 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.75 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 0.10 Comm | 0.042515 | 0.042515 | 0.042515 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546224 ave 546224 max 546224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546224 Ave neighs/atom = 136.556 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153923837299, Press = 0.878884092420565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1502000 -9113.841 -9113.841 -9290.0225 -9290.0225 340.83506 340.83506 95932.413 95932.413 1536.3501 1536.3501 1503000 -9115.8502 -9115.8502 -9287.8391 -9287.8391 332.72412 332.72412 95917.444 95917.444 1562.86 1562.86 Loop time of 18.7273 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 98.80 Neigh | 0.013288 | 0.013288 | 0.013288 | 0.0 | 0.07 Comm | 0.042536 | 0.042536 | 0.042536 | 0.0 | 0.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546264 ave 546264 max 546264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546264 Ave neighs/atom = 136.566 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156183116764, Press = 0.883946237942342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1503000 -9115.8502 -9115.8502 -9287.8391 -9287.8391 332.72412 332.72412 95917.444 95917.444 1562.86 1562.86 1504000 -9117.7376 -9117.7376 -9293.6988 -9293.6988 340.40901 340.40901 95908.158 95908.158 1470.8123 1470.8123 Loop time of 19.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.049 | 19.049 | 19.049 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045263 | 0.045263 | 0.045263 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546044 ave 546044 max 546044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546044 Ave neighs/atom = 136.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156714997327, Press = 0.91346153194558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1504000 -9117.7376 -9117.7376 -9293.6988 -9293.6988 340.40901 340.40901 95908.158 95908.158 1470.8123 1470.8123 1505000 -9119.4048 -9119.4048 -9291.8204 -9291.8204 333.54976 333.54976 95848.82 95848.82 1306.6498 1306.6498 Loop time of 18.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042218 | 0.042218 | 0.042218 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546310 ave 546310 max 546310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546310 Ave neighs/atom = 136.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156706544059, Press = 0.879368254715861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1505000 -9119.4048 -9119.4048 -9291.8204 -9291.8204 333.54976 333.54976 95848.82 95848.82 1306.6498 1306.6498 1506000 -9116.3432 -9116.3432 -9290.8395 -9290.8395 337.57496 337.57496 95849.367 95849.367 -956.33123 -956.33123 Loop time of 18.996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546688 ave 546688 max 546688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546688 Ave neighs/atom = 136.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15670400348, Press = 0.882488549809736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1506000 -9116.3432 -9116.3432 -9290.8395 -9290.8395 337.57496 337.57496 95849.367 95849.367 -956.33123 -956.33123 1507000 -9114.0778 -9114.0778 -9289.0763 -9289.0763 338.54647 338.54647 95886.697 95886.697 1006.2716 1006.2716 Loop time of 18.021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.812 | 17.812 | 17.812 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042104 | 0.042104 | 0.042104 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546600 ave 546600 max 546600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546600 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156648466858, Press = 0.888924207648451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1507000 -9114.0778 -9114.0778 -9289.0763 -9289.0763 338.54647 338.54647 95886.697 95886.697 1006.2716 1006.2716 1508000 -9120.2075 -9120.2075 -9292.5115 -9292.5115 333.33374 333.33374 95854.849 95854.849 2212.9012 2212.9012 Loop time of 17.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.985 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.652 | 17.652 | 17.652 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041636 | 0.041636 | 0.041636 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.84 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546518 ave 546518 max 546518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546518 Ave neighs/atom = 136.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157605893518, Press = 0.873408474810234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1508000 -9120.2075 -9120.2075 -9292.5115 -9292.5115 333.33374 333.33374 95854.849 95854.849 2212.9012 2212.9012 1509000 -9114.6871 -9114.6871 -9289.4813 -9289.4813 338.15136 338.15136 95966.257 95966.257 265.59763 265.59763 Loop time of 18.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.667 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 98.80 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 0.07 Comm | 0.042812 | 0.042812 | 0.042812 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546236 ave 546236 max 546236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546236 Ave neighs/atom = 136.559 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15868793294, Press = 0.854476464619641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1509000 -9114.6871 -9114.6871 -9289.4813 -9289.4813 338.15136 338.15136 95966.257 95966.257 265.59763 265.59763 1510000 -9126.9758 -9126.9758 -9294.086 -9294.086 323.28594 323.28594 95917.698 95917.698 -875.93318 -875.93318 Loop time of 19.5678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.435 hours/ns, 51.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.332 | 19.332 | 19.332 | 0.0 | 98.80 Neigh | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.10 Comm | 0.043559 | 0.043559 | 0.043559 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.79 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546716 ave 546716 max 546716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546716 Ave neighs/atom = 136.679 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158274290981, Press = 0.888241825859274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1510000 -9126.9758 -9126.9758 -9294.086 -9294.086 323.28594 323.28594 95917.698 95917.698 -875.93318 -875.93318 1511000 -9119.1417 -9119.1417 -9292.2404 -9292.2404 334.87128 334.87128 95971.386 95971.386 -3513.1145 -3513.1145 Loop time of 18.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.012 hours/ns, 55.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.833 | 17.833 | 17.833 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.82 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546164 ave 546164 max 546164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546164 Ave neighs/atom = 136.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156966387901, Press = 0.885943910683802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1511000 -9119.1417 -9119.1417 -9292.2404 -9292.2404 334.87128 334.87128 95971.386 95971.386 -3513.1145 -3513.1145 1512000 -9121.9099 -9121.9099 -9294.7136 -9294.7136 334.30059 334.30059 95824.176 95824.176 2147.581 2147.581 Loop time of 18.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.80 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 0.07 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546060 ave 546060 max 546060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546060 Ave neighs/atom = 136.515 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157348661136, Press = 0.885850530861894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1512000 -9121.9099 -9121.9099 -9294.7136 -9294.7136 334.30059 334.30059 95824.176 95824.176 2147.581 2147.581 1513000 -9114.6138 -9114.6138 -9289.1139 -9289.1139 337.58231 337.58231 95836.631 95836.631 4947.7491 4947.7491 Loop time of 18.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041654 | 0.041654 | 0.041654 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.82 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547016 ave 547016 max 547016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547016 Ave neighs/atom = 136.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15821204383, Press = 0.887582266770622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1513000 -9114.6138 -9114.6138 -9289.1139 -9289.1139 337.58231 337.58231 95836.631 95836.631 4947.7491 4947.7491 1514000 -9120.0053 -9120.0053 -9291.5063 -9291.5063 331.78036 331.78036 95880.025 95880.025 2513.3854 2513.3854 Loop time of 18.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.103 hours/ns, 54.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.159 | 18.159 | 18.159 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042064 | 0.042064 | 0.042064 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546766 ave 546766 max 546766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546766 Ave neighs/atom = 136.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158337292466, Press = 0.882306070582583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1514000 -9120.0053 -9120.0053 -9291.5063 -9291.5063 331.78036 331.78036 95880.025 95880.025 2513.3854 2513.3854 1515000 -9120.3189 -9120.3189 -9293.2854 -9293.2854 334.61546 334.61546 95902.34 95902.34 813.35648 813.35648 Loop time of 18.6462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.180 hours/ns, 53.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042774 | 0.042774 | 0.042774 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546334 ave 546334 max 546334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546334 Ave neighs/atom = 136.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157722995563, Press = 0.896806411777828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1515000 -9120.3189 -9120.3189 -9293.2854 -9293.2854 334.61546 334.61546 95902.34 95902.34 813.35648 813.35648 1516000 -9114.6858 -9114.6858 -9287.3097 -9287.3097 333.95252 333.95252 95958.624 95958.624 -475.6901 -475.6901 Loop time of 19.1433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.238 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.929 | 18.929 | 18.929 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042951 | 0.042951 | 0.042951 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546254 ave 546254 max 546254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546254 Ave neighs/atom = 136.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157453974648, Press = 0.888303630929239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1516000 -9114.6858 -9114.6858 -9287.3097 -9287.3097 333.95252 333.95252 95958.624 95958.624 -475.6901 -475.6901 1517000 -9120.4732 -9120.4732 -9290.7081 -9290.7081 329.33102 329.33102 95863.712 95863.712 444.12564 444.12564 Loop time of 18.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.267 hours/ns, 52.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 98.78 Neigh | 0.01847 | 0.01847 | 0.01847 | 0.0 | 0.10 Comm | 0.042543 | 0.042543 | 0.042543 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.80 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546376 ave 546376 max 546376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546376 Ave neighs/atom = 136.594 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158013687523, Press = 0.869628447381418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1517000 -9120.4732 -9120.4732 -9290.7081 -9290.7081 329.33102 329.33102 95863.712 95863.712 444.12564 444.12564 1518000 -9117.3646 -9117.3646 -9290.0216 -9290.0216 334.01653 334.01653 95845.973 95845.973 438.66562 438.66562 Loop time of 17.897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.688 | 17.688 | 17.688 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.84 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546596 ave 546596 max 546596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546596 Ave neighs/atom = 136.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159110196345, Press = 0.876372468594167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1518000 -9117.3646 -9117.3646 -9290.0216 -9290.0216 334.01653 334.01653 95845.973 95845.973 438.66562 438.66562 1519000 -9119.2511 -9119.2511 -9291.1758 -9291.1758 332.59993 332.59993 95901.219 95901.219 -652.75163 -652.75163 Loop time of 18.4876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.135 hours/ns, 54.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.276 | 18.276 | 18.276 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042059 | 0.042059 | 0.042059 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.82 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546628 ave 546628 max 546628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546628 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159002307668, Press = 0.889791626133619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1519000 -9119.2511 -9119.2511 -9291.1758 -9291.1758 332.59993 332.59993 95901.219 95901.219 -652.75163 -652.75163 1520000 -9120.3078 -9120.3078 -9294.2938 -9294.2938 336.58769 336.58769 95962.671 95962.671 -2616.5757 -2616.5757 Loop time of 18.5805 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043833 | 0.043833 | 0.043833 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546404 ave 546404 max 546404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546404 Ave neighs/atom = 136.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.158533581422, Press = 0.882515199524239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1520000 -9120.3078 -9120.3078 -9294.2938 -9294.2938 336.58769 336.58769 95962.671 95962.671 -2616.5757 -2616.5757 1521000 -9126.4828 -9126.4828 -9295.9424 -9295.9424 327.83108 327.83108 95938.612 95938.612 1132.0067 1132.0067 Loop time of 19.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 98.81 Neigh | 0.013373 | 0.013373 | 0.013373 | 0.0 | 0.07 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546934 ave 546934 max 546934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546934 Ave neighs/atom = 136.733 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157117938384, Press = 0.879606698061394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1521000 -9126.4828 -9126.4828 -9295.9424 -9295.9424 327.83108 327.83108 95938.612 95938.612 1132.0067 1132.0067 1522000 -9117.1033 -9117.1033 -9289.1698 -9289.1698 332.87431 332.87431 95821.323 95821.323 1824.2754 1824.2754 Loop time of 18.6189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.407 | 18.407 | 18.407 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042579 | 0.042579 | 0.042579 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546136 ave 546136 max 546136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546136 Ave neighs/atom = 136.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1567119589, Press = 0.891450687163053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1522000 -9117.1033 -9117.1033 -9289.1698 -9289.1698 332.87431 332.87431 95821.323 95821.323 1824.2754 1824.2754 1523000 -9124.9447 -9124.9447 -9296.3351 -9296.3351 331.56636 331.56636 95888.125 95888.125 -705.96189 -705.96189 Loop time of 18.4901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.28 | 18.28 | 18.28 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042011 | 0.042011 | 0.042011 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546812 ave 546812 max 546812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546812 Ave neighs/atom = 136.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155739832347, Press = 0.886645690663963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1523000 -9124.9447 -9124.9447 -9296.3351 -9296.3351 331.56636 331.56636 95888.125 95888.125 -705.96189 -705.96189 1524000 -9119.7818 -9119.7818 -9290.9886 -9290.9886 331.21126 331.21126 95832.808 95832.808 4119.0657 4119.0657 Loop time of 18.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.18 | 18.18 | 18.18 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041881 | 0.041881 | 0.041881 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546546 ave 546546 max 546546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546546 Ave neighs/atom = 136.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15541680066, Press = 0.900863105269503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1524000 -9119.7818 -9119.7818 -9290.9886 -9290.9886 331.21126 331.21126 95832.808 95832.808 4119.0657 4119.0657 1525000 -9116.5011 -9116.5011 -9288.2699 -9288.2699 332.29851 332.29851 95922.667 95922.667 -2235.3051 -2235.3051 Loop time of 18.6241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.173 hours/ns, 53.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.413 | 18.413 | 18.413 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042289 | 0.042289 | 0.042289 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546950 ave 546950 max 546950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546950 Ave neighs/atom = 136.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155518482905, Press = 0.863959394495576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1525000 -9116.5011 -9116.5011 -9288.2699 -9288.2699 332.29851 332.29851 95922.667 95922.667 -2235.3051 -2235.3051 1526000 -9122.2889 -9122.2889 -9293.9505 -9293.9505 332.09113 332.09113 95924.932 95924.932 -2101.0912 -2101.0912 Loop time of 18.193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.984 | 17.984 | 17.984 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041969 | 0.041969 | 0.041969 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.82 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546564 ave 546564 max 546564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546564 Ave neighs/atom = 136.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155881732336, Press = 0.868228827704601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1526000 -9122.2889 -9122.2889 -9293.9505 -9293.9505 332.09113 332.09113 95924.932 95924.932 -2101.0912 -2101.0912 1527000 -9117.5674 -9117.5674 -9289.749 -9289.749 333.09706 333.09706 95941.854 95941.854 481.56907 481.56907 Loop time of 18.6773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 98.80 Neigh | 0.013204 | 0.013204 | 0.013204 | 0.0 | 0.07 Comm | 0.042386 | 0.042386 | 0.042386 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546340 ave 546340 max 546340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546340 Ave neighs/atom = 136.585 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15714293484, Press = 0.872591820270417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1527000 -9117.5674 -9117.5674 -9289.749 -9289.749 333.09706 333.09706 95941.854 95941.854 481.56907 481.56907 1528000 -9121.851 -9121.851 -9290.2918 -9290.2918 325.86018 325.86018 95934.61 95934.61 -216.19258 -216.19258 Loop time of 17.8399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.843 ns/day, 4.956 hours/ns, 56.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.633 | 17.633 | 17.633 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041389 | 0.041389 | 0.041389 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.83 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545934 ave 545934 max 545934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545934 Ave neighs/atom = 136.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157570431014, Press = 0.890399620883054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1528000 -9121.851 -9121.851 -9290.2918 -9290.2918 325.86018 325.86018 95934.61 95934.61 -216.19258 -216.19258 1529000 -9119.3995 -9119.3995 -9293.0643 -9293.0643 335.96638 335.96638 95918.811 95918.811 168.304 168.304 Loop time of 18.8307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.605 | 18.605 | 18.605 | 0.0 | 98.80 Neigh | 0.013752 | 0.013752 | 0.013752 | 0.0 | 0.07 Comm | 0.042608 | 0.042608 | 0.042608 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547064 ave 547064 max 547064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547064 Ave neighs/atom = 136.766 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157757077638, Press = 0.860389411412341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1529000 -9119.3995 -9119.3995 -9293.0643 -9293.0643 335.96638 335.96638 95918.811 95918.811 168.304 168.304 1530000 -9120.7979 -9120.7979 -9294.5619 -9294.5619 336.15828 336.15828 95992.111 95992.111 -447.46586 -447.46586 Loop time of 18.935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.812 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042647 | 0.042647 | 0.042647 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546062 ave 546062 max 546062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546062 Ave neighs/atom = 136.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157500625035, Press = 0.857416489510573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1530000 -9120.7979 -9120.7979 -9294.5619 -9294.5619 336.15828 336.15828 95992.111 95992.111 -447.46586 -447.46586 1531000 -9120.6272 -9120.6272 -9292.8094 -9292.8094 333.09817 333.09817 95942.533 95942.533 -132.82946 -132.82946 Loop time of 17.6186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.758 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.4 | 17.4 | 17.4 | 0.0 | 98.76 Neigh | 0.013425 | 0.013425 | 0.013425 | 0.0 | 0.08 Comm | 0.041189 | 0.041189 | 0.041189 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.83 Other | | 0.018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545908 ave 545908 max 545908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545908 Ave neighs/atom = 136.477 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155940551522, Press = 0.846387300476123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1531000 -9120.6272 -9120.6272 -9292.8094 -9292.8094 333.09817 333.09817 95942.533 95942.533 -132.82946 -132.82946 1532000 -9116.9565 -9116.9565 -9292.6192 -9292.6192 339.8313 339.8313 95898.068 95898.068 2356.0381 2356.0381 Loop time of 18.2801 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.07 | 18.07 | 18.07 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04221 | 0.04221 | 0.04221 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546114 ave 546114 max 546114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546114 Ave neighs/atom = 136.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156231936923, Press = 0.851717448454881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1532000 -9116.9565 -9116.9565 -9292.6192 -9292.6192 339.8313 339.8313 95898.068 95898.068 2356.0381 2356.0381 1533000 -9121.8835 -9121.8835 -9293.8938 -9293.8938 332.76557 332.76557 95925.551 95925.551 107.27112 107.27112 Loop time of 18.7675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042564 | 0.042564 | 0.042564 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.81 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546510 ave 546510 max 546510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546510 Ave neighs/atom = 136.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15526594373, Press = 0.870049717712607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1533000 -9121.8835 -9121.8835 -9293.8938 -9293.8938 332.76557 332.76557 95925.551 95925.551 107.27112 107.27112 1534000 -9120.8868 -9120.8868 -9295.1644 -9295.1644 337.15179 337.15179 95926.082 95926.082 -1745.0583 -1745.0583 Loop time of 18.7861 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.80 Neigh | 0.012914 | 0.012914 | 0.012914 | 0.0 | 0.07 Comm | 0.042708 | 0.042708 | 0.042708 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546742 ave 546742 max 546742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546742 Ave neighs/atom = 136.685 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155118847807, Press = 0.864520449707998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1534000 -9120.8868 -9120.8868 -9295.1644 -9295.1644 337.15179 337.15179 95926.082 95926.082 -1745.0583 -1745.0583 1535000 -9120.0979 -9120.0979 -9290.5274 -9290.5274 329.70753 329.70753 95910.596 95910.596 -723.33572 -723.33572 Loop time of 18.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.642 | 18.642 | 18.642 | 0.0 | 98.80 Neigh | 0.0131 | 0.0131 | 0.0131 | 0.0 | 0.07 Comm | 0.042843 | 0.042843 | 0.042843 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546830 ave 546830 max 546830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546830 Ave neighs/atom = 136.708 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153820614308, Press = 0.85238624147301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1535000 -9120.0979 -9120.0979 -9290.5274 -9290.5274 329.70753 329.70753 95910.596 95910.596 -723.33572 -723.33572 1536000 -9122.9069 -9122.9069 -9296.2616 -9296.2616 335.36641 335.36641 95895.106 95895.106 -1389.085 -1389.085 Loop time of 19.2743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04305 | 0.04305 | 0.04305 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546186 ave 546186 max 546186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546186 Ave neighs/atom = 136.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154776524878, Press = 0.870358604697704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1536000 -9122.9069 -9122.9069 -9296.2616 -9296.2616 335.36641 335.36641 95895.106 95895.106 -1389.085 -1389.085 1537000 -9117.0368 -9117.0368 -9295.0859 -9295.0859 344.44796 344.44796 95863.756 95863.756 1289.3771 1289.3771 Loop time of 18.7666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042478 | 0.042478 | 0.042478 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546524 ave 546524 max 546524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546524 Ave neighs/atom = 136.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155536535083, Press = 0.855985379277296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1537000 -9117.0368 -9117.0368 -9295.0859 -9295.0859 344.44796 344.44796 95863.756 95863.756 1289.3771 1289.3771 1538000 -9119.8827 -9119.8827 -9293.5898 -9293.5898 336.04832 336.04832 95937.602 95937.602 -2643.3791 -2643.3791 Loop time of 19.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.641 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.13 | 19.13 | 19.13 | 0.0 | 98.79 Neigh | 0.018423 | 0.018423 | 0.018423 | 0.0 | 0.10 Comm | 0.043597 | 0.043597 | 0.043597 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545996 ave 545996 max 545996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545996 Ave neighs/atom = 136.499 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155537338749, Press = 0.847888852630512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1538000 -9119.8827 -9119.8827 -9293.5898 -9293.5898 336.04832 336.04832 95937.602 95937.602 -2643.3791 -2643.3791 1539000 -9121.4079 -9121.4079 -9292.3702 -9292.3702 330.73808 330.73808 95978.093 95978.093 45.356033 45.356033 Loop time of 18.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.222 | 18.222 | 18.222 | 0.0 | 98.79 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 0.07 Comm | 0.042301 | 0.042301 | 0.042301 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14934 | 0.14934 | 0.14934 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546148 ave 546148 max 546148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546148 Ave neighs/atom = 136.537 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155440361158, Press = 0.869564842596762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1539000 -9121.4079 -9121.4079 -9292.3702 -9292.3702 330.73808 330.73808 95978.093 95978.093 45.356033 45.356033 1540000 -9126.1282 -9126.1282 -9296.7357 -9296.7357 330.05178 330.05178 96024.378 96024.378 -2513.0628 -2513.0628 Loop time of 18.3591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.136 | 18.136 | 18.136 | 0.0 | 98.78 Neigh | 0.013212 | 0.013212 | 0.013212 | 0.0 | 0.07 Comm | 0.04236 | 0.04236 | 0.04236 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546464 ave 546464 max 546464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546464 Ave neighs/atom = 136.616 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155164066416, Press = 0.857313811321753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1540000 -9126.1282 -9126.1282 -9296.7357 -9296.7357 330.05178 330.05178 96024.378 96024.378 -2513.0628 -2513.0628 1541000 -9119.845 -9119.845 -9293.5902 -9293.5902 336.1219 336.1219 95901.71 95901.71 -1077.6255 -1077.6255 Loop time of 18.2233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 98.75 Neigh | 0.018145 | 0.018145 | 0.018145 | 0.0 | 0.10 Comm | 0.041867 | 0.041867 | 0.041867 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.82 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546488 ave 546488 max 546488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546488 Ave neighs/atom = 136.622 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154261938661, Press = 0.847808703700319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1541000 -9119.845 -9119.845 -9293.5902 -9293.5902 336.1219 336.1219 95901.71 95901.71 -1077.6255 -1077.6255 1542000 -9122.6526 -9122.6526 -9294.9171 -9294.9171 333.25738 333.25738 95908.146 95908.146 696.34501 696.34501 Loop time of 18.5392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042264 | 0.042264 | 0.042264 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546404 ave 546404 max 546404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546404 Ave neighs/atom = 136.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153446231839, Press = 0.820438776587552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1542000 -9122.6526 -9122.6526 -9294.9171 -9294.9171 333.25738 333.25738 95908.146 95908.146 696.34501 696.34501 1543000 -9125.7109 -9125.7109 -9298.6075 -9298.6075 334.48011 334.48011 95882.041 95882.041 288.2887 288.2887 Loop time of 18.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.130 hours/ns, 54.143 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.259 | 18.259 | 18.259 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042073 | 0.042073 | 0.042073 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546594 ave 546594 max 546594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546594 Ave neighs/atom = 136.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15337143703, Press = 0.865386300361398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1543000 -9125.7109 -9125.7109 -9298.6075 -9298.6075 334.48011 334.48011 95882.041 95882.041 288.2887 288.2887 1544000 -9121.0484 -9121.0484 -9290.5558 -9290.5558 327.92355 327.92355 95954.127 95954.127 -2525.3463 -2525.3463 Loop time of 18.5088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.299 | 18.299 | 18.299 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042086 | 0.042086 | 0.042086 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546626 ave 546626 max 546626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546626 Ave neighs/atom = 136.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151753340874, Press = 0.8622781729687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1544000 -9121.0484 -9121.0484 -9290.5558 -9290.5558 327.92355 327.92355 95954.127 95954.127 -2525.3463 -2525.3463 1545000 -9122.9296 -9122.9296 -9294.644 -9294.644 332.19312 332.19312 95917.316 95917.316 895.60713 895.60713 Loop time of 18.2071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.997 | 17.997 | 17.997 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041856 | 0.041856 | 0.041856 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545778 ave 545778 max 545778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545778 Ave neighs/atom = 136.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151797114654, Press = 0.837495047392552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1545000 -9122.9296 -9122.9296 -9294.644 -9294.644 332.19312 332.19312 95917.316 95917.316 895.60713 895.60713 1546000 -9115.6474 -9115.6474 -9292.5354 -9292.5354 342.20184 342.20184 95831.524 95831.524 184.09938 184.09938 Loop time of 19.5194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.301 | 19.301 | 19.301 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043774 | 0.043774 | 0.043774 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.79 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546312 ave 546312 max 546312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546312 Ave neighs/atom = 136.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152917118279, Press = 0.847068174014083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1546000 -9115.6474 -9115.6474 -9292.5354 -9292.5354 342.20184 342.20184 95831.524 95831.524 184.09938 184.09938 1547000 -9122.314 -9122.314 -9297.8907 -9297.8907 339.66497 339.66497 95839.39 95839.39 3544.0588 3544.0588 Loop time of 19.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042301 | 0.042301 | 0.042301 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546594 ave 546594 max 546594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546594 Ave neighs/atom = 136.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153611349525, Press = 0.862172579633562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1547000 -9122.314 -9122.314 -9297.8907 -9297.8907 339.66497 339.66497 95839.39 95839.39 3544.0588 3544.0588 1548000 -9115.7351 -9115.7351 -9288.377 -9288.377 333.98731 333.98731 95852.572 95852.572 1540.1261 1540.1261 Loop time of 18.7921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.214 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042567 | 0.042567 | 0.042567 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546712 ave 546712 max 546712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546712 Ave neighs/atom = 136.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154733788479, Press = 0.86177685913781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1548000 -9115.7351 -9115.7351 -9288.377 -9288.377 333.98731 333.98731 95852.572 95852.572 1540.1261 1540.1261 1549000 -9120.3623 -9120.3623 -9292.0577 -9292.0577 332.15638 332.15638 95856.151 95856.151 -246.4364 -246.4364 Loop time of 18.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042243 | 0.042243 | 0.042243 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546772 ave 546772 max 546772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546772 Ave neighs/atom = 136.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154845559427, Press = 0.830893883370075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1549000 -9120.3623 -9120.3623 -9292.0577 -9292.0577 332.15638 332.15638 95856.151 95856.151 -246.4364 -246.4364 1550000 -9122.6106 -9122.6106 -9293.1391 -9293.1391 329.89893 329.89893 95860.121 95860.121 124.18036 124.18036 Loop time of 18.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.81 Neigh | 0.013063 | 0.013063 | 0.013063 | 0.0 | 0.07 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546118 ave 546118 max 546118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546118 Ave neighs/atom = 136.53 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154768311325, Press = 0.853572806492944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1550000 -9122.6106 -9122.6106 -9293.1391 -9293.1391 329.89893 329.89893 95860.121 95860.121 124.18036 124.18036 1551000 -9125.7903 -9125.7903 -9296.6618 -9296.6618 330.5625 330.5625 95918.254 95918.254 -2567.6403 -2567.6403 Loop time of 18.3769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 98.78 Neigh | 0.013446 | 0.013446 | 0.013446 | 0.0 | 0.07 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546508 ave 546508 max 546508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546508 Ave neighs/atom = 136.627 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154759011251, Press = 0.830172891562231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1551000 -9125.7903 -9125.7903 -9296.6618 -9296.6618 330.5625 330.5625 95918.254 95918.254 -2567.6403 -2567.6403 1552000 -9126.6352 -9126.6352 -9296.2428 -9296.2428 328.11749 328.11749 95913.433 95913.433 -987.93816 -987.93816 Loop time of 19.0567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.843 | 18.843 | 18.843 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546378 ave 546378 max 546378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546378 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155124590125, Press = 0.850516300811953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1552000 -9126.6352 -9126.6352 -9296.2428 -9296.2428 328.11749 328.11749 95913.433 95913.433 -987.93816 -987.93816 1553000 -9119.6123 -9119.6123 -9290.45 -9290.45 330.49717 330.49717 95883.963 95883.963 2594.5472 2594.5472 Loop time of 18.3837 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546374 ave 546374 max 546374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546374 Ave neighs/atom = 136.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154751350709, Press = 0.85106335197152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1553000 -9119.6123 -9119.6123 -9290.45 -9290.45 330.49717 330.49717 95883.963 95883.963 2594.5472 2594.5472 1554000 -9126.064 -9126.064 -9296.3879 -9296.3879 329.50312 329.50312 95934.801 95934.801 1106.1305 1106.1305 Loop time of 18.7975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042583 | 0.042583 | 0.042583 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.81 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546688 ave 546688 max 546688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546688 Ave neighs/atom = 136.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153628532691, Press = 0.861409629673341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1554000 -9126.064 -9126.064 -9296.3879 -9296.3879 329.50312 329.50312 95934.801 95934.801 1106.1305 1106.1305 1555000 -9124.1668 -9124.1668 -9292.9769 -9292.9769 326.57477 326.57477 95974.117 95974.117 -3574.8131 -3574.8131 Loop time of 19.0689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.79 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6984 ave 6984 max 6984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546236 ave 546236 max 546236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546236 Ave neighs/atom = 136.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153208474159, Press = 0.836696791500815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1555000 -9124.1668 -9124.1668 -9292.9769 -9292.9769 326.57477 326.57477 95974.117 95974.117 -3574.8131 -3574.8131 1556000 -9119.4338 -9119.4338 -9290.9231 -9290.9231 331.75759 331.75759 95872.603 95872.603 1322.6989 1322.6989 Loop time of 18.028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.008 hours/ns, 55.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.82 | 17.82 | 17.82 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041504 | 0.041504 | 0.041504 | 0.0 | 0.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546004 ave 546004 max 546004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546004 Ave neighs/atom = 136.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153272589762, Press = 0.841469148718341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1556000 -9119.4338 -9119.4338 -9290.9231 -9290.9231 331.75759 331.75759 95872.603 95872.603 1322.6989 1322.6989 1557000 -9121.9576 -9121.9576 -9294.1459 -9294.1459 333.10992 333.10992 95883.042 95883.042 1860.5815 1860.5815 Loop time of 19.5352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.288 | 19.288 | 19.288 | 0.0 | 98.73 Neigh | 0.031338 | 0.031338 | 0.031338 | 0.0 | 0.16 Comm | 0.04385 | 0.04385 | 0.04385 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546604 ave 546604 max 546604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546604 Ave neighs/atom = 136.651 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153942742764, Press = 0.850147857956444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1557000 -9121.9576 -9121.9576 -9294.1459 -9294.1459 333.10992 333.10992 95883.042 95883.042 1860.5815 1860.5815 1558000 -9127.3043 -9127.3043 -9298.4492 -9298.4492 331.09148 331.09148 95918.306 95918.306 1720.4223 1720.4223 Loop time of 19.0083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.78 | 18.78 | 18.78 | 0.0 | 98.80 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.08 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546976 ave 546976 max 546976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546976 Ave neighs/atom = 136.744 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154108157879, Press = 0.847559131807556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1558000 -9127.3043 -9127.3043 -9298.4492 -9298.4492 331.09148 331.09148 95918.306 95918.306 1720.4223 1720.4223 1559000 -9122.2331 -9122.2331 -9297.5179 -9297.5179 339.10017 339.10017 95830.801 95830.801 4616.2081 4616.2081 Loop time of 18.9532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153860072267, Press = 0.867326698176551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1559000 -9122.2331 -9122.2331 -9297.5179 -9297.5179 339.10017 339.10017 95830.801 95830.801 4616.2081 4616.2081 1560000 -9127.8114 -9127.8114 -9299.7485 -9299.7485 332.62406 332.62406 96019.746 96019.746 -3140.0113 -3140.0113 Loop time of 19.1497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.220 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042714 | 0.042714 | 0.042714 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546854 ave 546854 max 546854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546854 Ave neighs/atom = 136.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152848093084, Press = 0.845826166365762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1560000 -9127.8114 -9127.8114 -9299.7485 -9299.7485 332.62406 332.62406 96019.746 96019.746 -3140.0113 -3140.0113 1561000 -9123.5071 -9123.5071 -9297.4427 -9297.4427 336.49038 336.49038 95918.057 95918.057 1870.8357 1870.8357 Loop time of 18.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.258 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042869 | 0.042869 | 0.042869 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545706 ave 545706 max 545706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545706 Ave neighs/atom = 136.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152606068038, Press = 0.85167027592566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1561000 -9123.5071 -9123.5071 -9297.4427 -9297.4427 336.49038 336.49038 95918.057 95918.057 1870.8357 1870.8357 1562000 -9129.9573 -9129.9573 -9302.345 -9302.345 333.49574 333.49574 95894.483 95894.483 97.296634 97.296634 Loop time of 18.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.194 hours/ns, 53.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.487 | 18.487 | 18.487 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042394 | 0.042394 | 0.042394 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546794 ave 546794 max 546794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546794 Ave neighs/atom = 136.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151188029408, Press = 0.855397810607856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1562000 -9129.9573 -9129.9573 -9302.345 -9302.345 333.49574 333.49574 95894.483 95894.483 97.296634 97.296634 1563000 -9121.7851 -9121.7851 -9296.0663 -9296.0663 337.15877 337.15877 95909.856 95909.856 -83.432092 -83.432092 Loop time of 17.9553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.747 | 17.747 | 17.747 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041533 | 0.041533 | 0.041533 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.83 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151241919245, Press = 0.851774268690656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1563000 -9121.7851 -9121.7851 -9296.0663 -9296.0663 337.15877 337.15877 95909.856 95909.856 -83.432092 -83.432092 1564000 -9121.1038 -9121.1038 -9294.174 -9294.174 334.81602 334.81602 95982.854 95982.854 -514.66499 -514.66499 Loop time of 18.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.604 | 18.604 | 18.604 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042615 | 0.042615 | 0.042615 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546272 ave 546272 max 546272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546272 Ave neighs/atom = 136.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151571076087, Press = 0.851917581279038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1564000 -9121.1038 -9121.1038 -9294.174 -9294.174 334.81602 334.81602 95982.854 95982.854 -514.66499 -514.66499 1565000 -9125.9279 -9125.9279 -9296.8446 -9296.8446 330.6499 330.6499 95832.433 95832.433 -209.88439 -209.88439 Loop time of 18.7591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.81 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546240 ave 546240 max 546240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546240 Ave neighs/atom = 136.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151878480349, Press = 0.84625727106397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1565000 -9125.9279 -9125.9279 -9296.8446 -9296.8446 330.6499 330.6499 95832.433 95832.433 -209.88439 -209.88439 1566000 -9126.8308 -9126.8308 -9295.5328 -9295.5328 326.36552 326.36552 95911.974 95911.974 -199.73596 -199.73596 Loop time of 18.6323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 98.67 Neigh | 0.036809 | 0.036809 | 0.036809 | 0.0 | 0.20 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545838 ave 545838 max 545838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545838 Ave neighs/atom = 136.459 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15144084294, Press = 0.866846912153824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1566000 -9126.8308 -9126.8308 -9295.5328 -9295.5328 326.36552 326.36552 95911.974 95911.974 -199.73596 -199.73596 1567000 -9123.843 -9123.843 -9296.963 -9296.963 334.91229 334.91229 95905.592 95905.592 3221.5181 3221.5181 Loop time of 17.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041752 | 0.041752 | 0.041752 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.82 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546264 ave 546264 max 546264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546264 Ave neighs/atom = 136.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149862353351, Press = 0.830677629521882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1567000 -9123.843 -9123.843 -9296.963 -9296.963 334.91229 334.91229 95905.592 95905.592 3221.5181 3221.5181 1568000 -9128.4398 -9128.4398 -9299.1635 -9299.1635 330.27649 330.27649 95933.875 95933.875 -1675.7898 -1675.7898 Loop time of 18.8018 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.576 | 18.576 | 18.576 | 0.0 | 98.80 Neigh | 0.013243 | 0.013243 | 0.013243 | 0.0 | 0.07 Comm | 0.04274 | 0.04274 | 0.04274 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546778 ave 546778 max 546778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546778 Ave neighs/atom = 136.695 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149847978622, Press = 0.858394335959059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1568000 -9128.4398 -9128.4398 -9299.1635 -9299.1635 330.27649 330.27649 95933.875 95933.875 -1675.7898 -1675.7898 1569000 -9121.1392 -9121.1392 -9294.1821 -9294.1821 334.76332 334.76332 95957.497 95957.497 -306.95376 -306.95376 Loop time of 19.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 98.81 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 0.07 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545984 ave 545984 max 545984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545984 Ave neighs/atom = 136.496 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149096182433, Press = 0.837731187586002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1569000 -9121.1392 -9121.1392 -9294.1821 -9294.1821 334.76332 334.76332 95957.497 95957.497 -306.95376 -306.95376 1570000 -9129.6703 -9129.6703 -9298.7396 -9298.7396 327.07589 327.07589 95876.375 95876.375 -168.55429 -168.55429 Loop time of 17.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 98.77 Neigh | 0.013304 | 0.013304 | 0.013304 | 0.0 | 0.07 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14824 | 0.14824 | 0.14824 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546268 ave 546268 max 546268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546268 Ave neighs/atom = 136.567 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147881927967, Press = 0.846513389291871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1570000 -9129.6703 -9129.6703 -9298.7396 -9298.7396 327.07589 327.07589 95876.375 95876.375 -168.55429 -168.55429 1571000 -9122.68 -9122.68 -9294.0913 -9294.0913 331.60671 331.60671 96057.919 96057.919 -2029.4194 -2029.4194 Loop time of 18.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546668 ave 546668 max 546668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546668 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147464818638, Press = 0.858643426055201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1571000 -9122.68 -9122.68 -9294.0913 -9294.0913 331.60671 331.60671 96057.919 96057.919 -2029.4194 -2029.4194 1572000 -9126.6043 -9126.6043 -9298.785 -9298.785 333.09522 333.09522 95931.297 95931.297 2245.4587 2245.4587 Loop time of 19.9233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545462 ave 545462 max 545462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545462 Ave neighs/atom = 136.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147171897258, Press = 0.849197273418946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1572000 -9126.6043 -9126.6043 -9298.785 -9298.785 333.09522 333.09522 95931.297 95931.297 2245.4587 2245.4587 1573000 -9121.0464 -9121.0464 -9292.0286 -9292.0286 330.77654 330.77654 95987.625 95987.625 500.25353 500.25353 Loop time of 18.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.258 hours/ns, 52.832 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.715 | 18.715 | 18.715 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042489 | 0.042489 | 0.042489 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546338 ave 546338 max 546338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546338 Ave neighs/atom = 136.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14762856236, Press = 0.822053965670335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1573000 -9121.0464 -9121.0464 -9292.0286 -9292.0286 330.77654 330.77654 95987.625 95987.625 500.25353 500.25353 1574000 -9128.4689 -9128.4689 -9295.1901 -9295.1901 322.53347 322.53347 95944.094 95944.094 616.95154 616.95154 Loop time of 18.7218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 98.73 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 0.14 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546744 ave 546744 max 546744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546744 Ave neighs/atom = 136.686 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146614683159, Press = 0.854946026629206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1574000 -9128.4689 -9128.4689 -9295.1901 -9295.1901 322.53347 322.53347 95944.094 95944.094 616.95154 616.95154 1575000 -9124.6699 -9124.6699 -9295.146 -9295.146 329.79766 329.79766 95988.92 95988.92 -838.29073 -838.29073 Loop time of 17.7574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.866 ns/day, 4.933 hours/ns, 56.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.55 | 17.55 | 17.55 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041656 | 0.041656 | 0.041656 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.83 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546504 ave 546504 max 546504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546504 Ave neighs/atom = 136.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147357831347, Press = 0.847086049157649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1575000 -9124.6699 -9124.6699 -9295.146 -9295.146 329.79766 329.79766 95988.92 95988.92 -838.29073 -838.29073 1576000 -9124.89 -9124.89 -9297.4037 -9297.4037 333.73957 333.73957 95977.363 95977.363 -1464.63 -1464.63 Loop time of 18.3635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041827 | 0.041827 | 0.041827 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546050 ave 546050 max 546050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546050 Ave neighs/atom = 136.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148131288569, Press = 0.834678890694663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1576000 -9124.89 -9124.89 -9297.4037 -9297.4037 333.73957 333.73957 95977.363 95977.363 -1464.63 -1464.63 1577000 -9125.3887 -9125.3887 -9297.8786 -9297.8786 333.69339 333.69339 95987.485 95987.485 -2484.7027 -2484.7027 Loop time of 18.693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043404 | 0.043404 | 0.043404 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546066 ave 546066 max 546066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546066 Ave neighs/atom = 136.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148090097838, Press = 0.841569531675747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1577000 -9125.3887 -9125.3887 -9297.8786 -9297.8786 333.69339 333.69339 95987.485 95987.485 -2484.7027 -2484.7027 1578000 -9121.2274 -9121.2274 -9294.3827 -9294.3827 334.98069 334.98069 95919.368 95919.368 40.110161 40.110161 Loop time of 18.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.233 hours/ns, 53.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042531 | 0.042531 | 0.042531 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545978 ave 545978 max 545978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545978 Ave neighs/atom = 136.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148446626709, Press = 0.838684041856429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1578000 -9121.2274 -9121.2274 -9294.3827 -9294.3827 334.98069 334.98069 95919.368 95919.368 40.110161 40.110161 1579000 -9125.3038 -9125.3038 -9296.2872 -9296.2872 330.77883 330.77883 95918.154 95918.154 2345.8261 2345.8261 Loop time of 18.6159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.718 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.406 | 18.406 | 18.406 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042121 | 0.042121 | 0.042121 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546548 ave 546548 max 546548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546548 Ave neighs/atom = 136.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14822583987, Press = 0.854922412705201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1579000 -9125.3038 -9125.3038 -9296.2872 -9296.2872 330.77883 330.77883 95918.154 95918.154 2345.8261 2345.8261 1580000 -9131.0534 -9131.0534 -9299.2812 -9299.2812 325.44817 325.44817 96043.236 96043.236 -285.37757 -285.37757 Loop time of 18.1188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.033 hours/ns, 55.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.91 | 17.91 | 17.91 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.82 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546552 ave 546552 max 546552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546552 Ave neighs/atom = 136.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14783715341, Press = 0.858133182348943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1580000 -9131.0534 -9131.0534 -9299.2812 -9299.2812 325.44817 325.44817 96043.236 96043.236 -285.37757 -285.37757 1581000 -9123.9943 -9123.9943 -9296.4369 -9296.4369 333.60175 333.60175 95958.042 95958.042 773.74081 773.74081 Loop time of 18.572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545730 ave 545730 max 545730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545730 Ave neighs/atom = 136.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146850702041, Press = 0.843185918224014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1581000 -9123.9943 -9123.9943 -9296.4369 -9296.4369 333.60175 333.60175 95958.042 95958.042 773.74081 773.74081 1582000 -9123.7931 -9123.7931 -9298.2499 -9298.2499 337.49845 337.49845 95990.198 95990.198 1025.8526 1025.8526 Loop time of 18.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.052 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546056 ave 546056 max 546056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546056 Ave neighs/atom = 136.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148482062458, Press = 0.833157568457982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1582000 -9123.7931 -9123.7931 -9298.2499 -9298.2499 337.49845 337.49845 95990.198 95990.198 1025.8526 1025.8526 1583000 -9125.5371 -9125.5371 -9296.0456 -9296.0456 329.86013 329.86013 95964.717 95964.717 -1230.2145 -1230.2145 Loop time of 19.5707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.097 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.354 | 19.354 | 19.354 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043504 | 0.043504 | 0.043504 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546222 ave 546222 max 546222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546222 Ave neighs/atom = 136.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148675527141, Press = 0.863847913497412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1583000 -9125.5371 -9125.5371 -9296.0456 -9296.0456 329.86013 329.86013 95964.717 95964.717 -1230.2145 -1230.2145 1584000 -9125.2203 -9125.2203 -9296.1237 -9296.1237 330.62404 330.62404 96002.785 96002.785 660.18176 660.18176 Loop time of 18.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042074 | 0.042074 | 0.042074 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546380 ave 546380 max 546380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546380 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149673831932, Press = 0.838353848913757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1584000 -9125.2203 -9125.2203 -9296.1237 -9296.1237 330.62404 330.62404 96002.785 96002.785 660.18176 660.18176 1585000 -9128.4167 -9128.4167 -9296.7503 -9296.7503 325.65285 325.65285 96011.093 96011.093 -1295.0065 -1295.0065 Loop time of 19.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.874 | 18.874 | 18.874 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042829 | 0.042829 | 0.042829 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545914 ave 545914 max 545914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545914 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149251812683, Press = 0.850338402446303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1585000 -9128.4167 -9128.4167 -9296.7503 -9296.7503 325.65285 325.65285 96011.093 96011.093 -1295.0065 -1295.0065 1586000 -9119.3368 -9119.3368 -9292.1812 -9292.1812 334.37911 334.37911 95931.909 95931.909 -519.64755 -519.64755 Loop time of 18.7091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.79 Neigh | 0.013325 | 0.013325 | 0.013325 | 0.0 | 0.07 Comm | 0.042742 | 0.042742 | 0.042742 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546150 ave 546150 max 546150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546150 Ave neighs/atom = 136.537 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149889490537, Press = 0.850640475210754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1586000 -9119.3368 -9119.3368 -9292.1812 -9292.1812 334.37911 334.37911 95931.909 95931.909 -519.64755 -519.64755 1587000 -9125.8058 -9125.8058 -9295.2823 -9295.2823 327.86378 327.86378 96042.189 96042.189 1128.9198 1128.9198 Loop time of 17.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041743 | 0.041743 | 0.041743 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546846 ave 546846 max 546846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546846 Ave neighs/atom = 136.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150830100752, Press = 0.830615345463181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1587000 -9125.8058 -9125.8058 -9295.2823 -9295.2823 327.86378 327.86378 96042.189 96042.189 1128.9198 1128.9198 1588000 -9123.6841 -9123.6841 -9296.3175 -9296.3175 333.97101 333.97101 96064.125 96064.125 1401.4265 1401.4265 Loop time of 18.598 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.369 | 18.369 | 18.369 | 0.0 | 98.77 Neigh | 0.018503 | 0.018503 | 0.018503 | 0.0 | 0.10 Comm | 0.042398 | 0.042398 | 0.042398 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546016 ave 546016 max 546016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546016 Ave neighs/atom = 136.504 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150916851841, Press = 0.835657746348097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1588000 -9123.6841 -9123.6841 -9296.3175 -9296.3175 333.97101 333.97101 96064.125 96064.125 1401.4265 1401.4265 1589000 -9128.0238 -9128.0238 -9299.7369 -9299.7369 332.19054 332.19054 96087.314 96087.314 -1540.7629 -1540.7629 Loop time of 19.0278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.286 hours/ns, 52.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042739 | 0.042739 | 0.042739 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545688 ave 545688 max 545688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545688 Ave neighs/atom = 136.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149504413846, Press = 0.847035611319054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1589000 -9128.0238 -9128.0238 -9299.7369 -9299.7369 332.19054 332.19054 96087.314 96087.314 -1540.7629 -1540.7629 1590000 -9124.0353 -9124.0353 -9297.6009 -9297.6009 335.77443 335.77443 95994.869 95994.869 -422.66998 -422.66998 Loop time of 17.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.880 ns/day, 4.918 hours/ns, 56.487 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.478 | 17.478 | 17.478 | 0.0 | 98.73 Neigh | 0.018539 | 0.018539 | 0.018539 | 0.0 | 0.10 Comm | 0.041367 | 0.041367 | 0.041367 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.83 Other | | 0.01789 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545628 ave 545628 max 545628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545628 Ave neighs/atom = 136.407 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149074978907, Press = 0.829869370105329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1590000 -9124.0353 -9124.0353 -9297.6009 -9297.6009 335.77443 335.77443 95994.869 95994.869 -422.66998 -422.66998 1591000 -9124.8103 -9124.8103 -9298.8469 -9298.8469 336.6856 336.6856 95952.288 95952.288 -599.03016 -599.03016 Loop time of 18.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042134 | 0.042134 | 0.042134 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546204 ave 546204 max 546204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546204 Ave neighs/atom = 136.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147920634249, Press = 0.820371626909461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1591000 -9124.8103 -9124.8103 -9298.8469 -9298.8469 336.6856 336.6856 95952.288 95952.288 -599.03016 -599.03016 1592000 -9128.304 -9128.304 -9299.8113 -9299.8113 331.79254 331.79254 96001.083 96001.083 1665.7887 1665.7887 Loop time of 18.2442 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041572 | 0.041572 | 0.041572 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546176 ave 546176 max 546176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546176 Ave neighs/atom = 136.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148003877979, Press = 0.843425664790201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1592000 -9128.304 -9128.304 -9299.8113 -9299.8113 331.79254 331.79254 96001.083 96001.083 1665.7887 1665.7887 1593000 -9121.0893 -9121.0893 -9299.8259 -9299.8259 345.77798 345.77798 96001.443 96001.443 1165.6839 1165.6839 Loop time of 19.4774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.248 | 19.248 | 19.248 | 0.0 | 98.82 Neigh | 0.01306 | 0.01306 | 0.01306 | 0.0 | 0.07 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545670 ave 545670 max 545670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545670 Ave neighs/atom = 136.417 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148243046272, Press = 0.830944636878403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1593000 -9121.0893 -9121.0893 -9299.8259 -9299.8259 345.77798 345.77798 96001.443 96001.443 1165.6839 1165.6839 1594000 -9123.2539 -9123.2539 -9293.998 -9293.998 330.31614 330.31614 96050.112 96050.112 -3461.169 -3461.169 Loop time of 17.749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.542 | 17.542 | 17.542 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041847 | 0.041847 | 0.041847 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.83 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546238 ave 546238 max 546238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546238 Ave neighs/atom = 136.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149981275319, Press = 0.856546038042253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1594000 -9123.2539 -9123.2539 -9293.998 -9293.998 330.31614 330.31614 96050.112 96050.112 -3461.169 -3461.169 1595000 -9130.0251 -9130.0251 -9299.1823 -9299.1823 327.24615 327.24615 96034.394 96034.394 -857.76378 -857.76378 Loop time of 18.7091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.497 | 18.497 | 18.497 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042524 | 0.042524 | 0.042524 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.81 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545948 ave 545948 max 545948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545948 Ave neighs/atom = 136.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148983534648, Press = 0.828267036232707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1595000 -9130.0251 -9130.0251 -9299.1823 -9299.1823 327.24615 327.24615 96034.394 96034.394 -857.76378 -857.76378 1596000 -9126.3711 -9126.3711 -9297.6851 -9297.6851 331.41854 331.41854 96101.22 96101.22 722.81919 722.81919 Loop time of 19.282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.862 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545724 ave 545724 max 545724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545724 Ave neighs/atom = 136.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149391407298, Press = 0.834357604394842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1596000 -9126.3711 -9126.3711 -9297.6851 -9297.6851 331.41854 331.41854 96101.22 96101.22 722.81919 722.81919 1597000 -9129.2366 -9129.2366 -9299.0132 -9299.0132 328.44428 328.44428 96038.413 96038.413 -1000.3978 -1000.3978 Loop time of 18.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545694 ave 545694 max 545694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545694 Ave neighs/atom = 136.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150076920236, Press = 0.838366474238512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1597000 -9129.2366 -9129.2366 -9299.0132 -9299.0132 328.44428 328.44428 96038.413 96038.413 -1000.3978 -1000.3978 1598000 -9124.2481 -9124.2481 -9296.311 -9296.311 332.86727 332.86727 95926.1 95926.1 652.23618 652.23618 Loop time of 18.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.049 | 18.049 | 18.049 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041945 | 0.041945 | 0.041945 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545788 ave 545788 max 545788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545788 Ave neighs/atom = 136.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149036664329, Press = 0.842870506852527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1598000 -9124.2481 -9124.2481 -9296.311 -9296.311 332.86727 332.86727 95926.1 95926.1 652.23618 652.23618 1599000 -9123.9087 -9123.9087 -9296.0495 -9296.0495 333.01804 333.01804 96040.273 96040.273 -2069.1637 -2069.1637 Loop time of 19.1643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.323 hours/ns, 52.180 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043265 | 0.043265 | 0.043265 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546606 ave 546606 max 546606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546606 Ave neighs/atom = 136.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149626178373, Press = 0.841789396864022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1599000 -9123.9087 -9123.9087 -9296.0495 -9296.0495 333.01804 333.01804 96040.273 96040.273 -2069.1637 -2069.1637 1600000 -9128.1748 -9128.1748 -9300.0283 -9300.0283 332.46215 332.46215 95892.598 95892.598 -1624.9495 -1624.9495 Loop time of 18.3711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041941 | 0.041941 | 0.041941 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545730 ave 545730 max 545730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545730 Ave neighs/atom = 136.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148887002111, Press = 0.847973939548329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1600000 -9128.1748 -9128.1748 -9300.0283 -9300.0283 332.46215 332.46215 95892.598 95892.598 -1624.9495 -1624.9495 1601000 -9123.4804 -9123.4804 -9299.4852 -9299.4852 340.49325 340.49325 95948.034 95948.034 -430.20595 -430.20595 Loop time of 17.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 5.044 ns/day, 4.759 hours/ns, 58.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.915 | 16.915 | 16.915 | 0.0 | 98.74 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 0.08 Comm | 0.04046 | 0.04046 | 0.04046 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.84 Other | | 0.01764 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148042113401, Press = 0.828354714333223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1601000 -9123.4804 -9123.4804 -9299.4852 -9299.4852 340.49325 340.49325 95948.034 95948.034 -430.20595 -430.20595 1602000 -9128.6727 -9128.6727 -9302.4791 -9302.4791 336.24026 336.24026 96004.677 96004.677 732.85341 732.85341 Loop time of 18.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.089 | 18.089 | 18.089 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041875 | 0.041875 | 0.041875 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.83 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546488 ave 546488 max 546488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546488 Ave neighs/atom = 136.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146893932508, Press = 0.848783710227892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1602000 -9128.6727 -9128.6727 -9302.4791 -9302.4791 336.24026 336.24026 96004.677 96004.677 732.85341 732.85341 1603000 -9128.5906 -9128.5906 -9299.0335 -9299.0335 329.73352 329.73352 96045.097 96045.097 -2155.353 -2155.353 Loop time of 19.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.012 | 19.012 | 19.012 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042889 | 0.042889 | 0.042889 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545900 ave 545900 max 545900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545900 Ave neighs/atom = 136.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146857487464, Press = 0.83583660592141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1603000 -9128.5906 -9128.5906 -9299.0335 -9299.0335 329.73352 329.73352 96045.097 96045.097 -2155.353 -2155.353 1604000 -9121.7774 -9121.7774 -9296.0964 -9296.0964 337.23191 337.23191 96015.271 96015.271 -754.77126 -754.77126 Loop time of 19.2292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545782 ave 545782 max 545782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545782 Ave neighs/atom = 136.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147810065687, Press = 0.830731103142211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1604000 -9121.7774 -9121.7774 -9296.0964 -9296.0964 337.23191 337.23191 96015.271 96015.271 -754.77126 -754.77126 1605000 -9124.3986 -9124.3986 -9294.8881 -9294.8881 329.82341 329.82341 96000.546 96000.546 -146.8729 -146.8729 Loop time of 18.2607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.072 hours/ns, 54.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.051 | 18.051 | 18.051 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041683 | 0.041683 | 0.041683 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545902 ave 545902 max 545902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545902 Ave neighs/atom = 136.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14812476519, Press = 0.837290783462449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1605000 -9124.3986 -9124.3986 -9294.8881 -9294.8881 329.82341 329.82341 96000.546 96000.546 -146.8729 -146.8729 1606000 -9124.9245 -9124.9245 -9296.9381 -9296.9381 332.77203 332.77203 96084.895 96084.895 -2651.3601 -2651.3601 Loop time of 17.4433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.953 ns/day, 4.845 hours/ns, 57.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.225 | 17.225 | 17.225 | 0.0 | 98.75 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 0.08 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.83 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546228 ave 546228 max 546228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546228 Ave neighs/atom = 136.557 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149350420329, Press = 0.824901849433327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1606000 -9124.9245 -9124.9245 -9296.9381 -9296.9381 332.77203 332.77203 96084.895 96084.895 -2651.3601 -2651.3601 1607000 -9119.9857 -9119.9857 -9295.7313 -9295.7313 339.99189 339.99189 96022.998 96022.998 -430.31018 -430.31018 Loop time of 18.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042056 | 0.042056 | 0.042056 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545576 ave 545576 max 545576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545576 Ave neighs/atom = 136.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149504147581, Press = 0.825468432323861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1607000 -9119.9857 -9119.9857 -9295.7313 -9295.7313 339.99189 339.99189 96022.998 96022.998 -430.31018 -430.31018 1608000 -9128.2714 -9128.2714 -9297.7005 -9297.7005 327.77218 327.77218 95984.828 95984.828 -559.63496 -559.63496 Loop time of 18.4649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042188 | 0.042188 | 0.042188 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545634 ave 545634 max 545634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545634 Ave neighs/atom = 136.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149650472031, Press = 0.823789998323933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1608000 -9128.2714 -9128.2714 -9297.7005 -9297.7005 327.77218 327.77218 95984.828 95984.828 -559.63496 -559.63496 1609000 -9123.3571 -9123.3571 -9294.9285 -9294.9285 331.91658 331.91658 96069.719 96069.719 1091.4156 1091.4156 Loop time of 18.3307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041773 | 0.041773 | 0.041773 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.81 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545926 ave 545926 max 545926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545926 Ave neighs/atom = 136.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149836338054, Press = 0.836696971566164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1609000 -9123.3571 -9123.3571 -9294.9285 -9294.9285 331.91658 331.91658 96069.719 96069.719 1091.4156 1091.4156 1610000 -9126.1052 -9126.1052 -9295.5871 -9295.5871 327.87423 327.87423 96094.856 96094.856 -1120.1235 -1120.1235 Loop time of 18.4307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545964 ave 545964 max 545964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545964 Ave neighs/atom = 136.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150660558465, Press = 0.817211404763457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1610000 -9126.1052 -9126.1052 -9295.5871 -9295.5871 327.87423 327.87423 96094.856 96094.856 -1120.1235 -1120.1235 1611000 -9127.6696 -9127.6696 -9301.1981 -9301.1981 335.70264 335.70264 96024.575 96024.575 -2359.2238 -2359.2238 Loop time of 18.6498 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.181 hours/ns, 53.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042357 | 0.042357 | 0.042357 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545558 ave 545558 max 545558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545558 Ave neighs/atom = 136.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150926412426, Press = 0.826557819850908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1611000 -9127.6696 -9127.6696 -9301.1981 -9301.1981 335.70264 335.70264 96024.575 96024.575 -2359.2238 -2359.2238 1612000 -9123.9195 -9123.9195 -9294.4506 -9294.4506 329.90391 329.90391 96063.36 96063.36 -632.66703 -632.66703 Loop time of 18.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042632 | 0.042632 | 0.042632 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545890 ave 545890 max 545890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545890 Ave neighs/atom = 136.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150519849919, Press = 0.811828135898597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1612000 -9123.9195 -9123.9195 -9294.4506 -9294.4506 329.90391 329.90391 96063.36 96063.36 -632.66703 -632.66703 1613000 -9128.6328 -9128.6328 -9301.4553 -9301.4553 334.33691 334.33691 95942.597 95942.597 -135.13199 -135.13199 Loop time of 18.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.182 hours/ns, 53.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.443 | 18.443 | 18.443 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042633 | 0.042633 | 0.042633 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545598 ave 545598 max 545598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545598 Ave neighs/atom = 136.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149154156952, Press = 0.820416161992538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1613000 -9128.6328 -9128.6328 -9301.4553 -9301.4553 334.33691 334.33691 95942.597 95942.597 -135.13199 -135.13199 1614000 -9122.1938 -9122.1938 -9295.5358 -9295.5358 335.3418 335.3418 95952.732 95952.732 3345.6567 3345.6567 Loop time of 18.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.273 hours/ns, 52.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.769 | 18.769 | 18.769 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546286 ave 546286 max 546286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546286 Ave neighs/atom = 136.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148004034988, Press = 0.822506125046908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1614000 -9122.1938 -9122.1938 -9295.5358 -9295.5358 335.3418 335.3418 95952.732 95952.732 3345.6567 3345.6567 1615000 -9122.2834 -9122.2834 -9297.3531 -9297.3531 338.68419 338.68419 95984.793 95984.793 -1822.6284 -1822.6284 Loop time of 19.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.467 | 19.467 | 19.467 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044855 | 0.044855 | 0.044855 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546654 ave 546654 max 546654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546654 Ave neighs/atom = 136.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1480451752, Press = 0.836660452739843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1615000 -9122.2834 -9122.2834 -9297.3531 -9297.3531 338.68419 338.68419 95984.793 95984.793 -1822.6284 -1822.6284 1616000 -9123.8711 -9123.8711 -9297.4338 -9297.4338 335.76895 335.76895 95991.059 95991.059 3835.3894 3835.3894 Loop time of 17.9674 on 1 procs for 1000 steps with 4000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.759 | 17.759 | 17.759 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041503 | 0.041503 | 0.041503 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545968 ave 545968 max 545968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545968 Ave neighs/atom = 136.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147839725001, Press = 0.827948479031187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1616000 -9123.8711 -9123.8711 -9297.4338 -9297.4338 335.76895 335.76895 95991.059 95991.059 3835.3894 3835.3894 1617000 -9118.8944 -9118.8944 -9294.074 -9294.074 338.89683 338.89683 96102.887 96102.887 -1034.5309 -1034.5309 Loop time of 18.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.036 hours/ns, 55.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.922 | 17.922 | 17.922 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041766 | 0.041766 | 0.041766 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546074 ave 546074 max 546074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546074 Ave neighs/atom = 136.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148326346314, Press = 0.827332654042477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1617000 -9118.8944 -9118.8944 -9294.074 -9294.074 338.89683 338.89683 96102.887 96102.887 -1034.5309 -1034.5309 1618000 -9126.2541 -9126.2541 -9297.9376 -9297.9376 332.13348 332.13348 96082.361 96082.361 2786.1406 2786.1406 Loop time of 17.9167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041662 | 0.041662 | 0.041662 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.82 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545288 ave 545288 max 545288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545288 Ave neighs/atom = 136.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149092221507, Press = 0.820428928482164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1618000 -9126.2541 -9126.2541 -9297.9376 -9297.9376 332.13348 332.13348 96082.361 96082.361 2786.1406 2786.1406 1619000 -9125.1683 -9125.1683 -9295.8589 -9295.8589 330.21257 330.21257 95967.129 95967.129 198.58153 198.58153 Loop time of 18.1721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.755 ns/day, 5.048 hours/ns, 55.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.82 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545462 ave 545462 max 545462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545462 Ave neighs/atom = 136.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149506134898, Press = 0.814434178396216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1619000 -9125.1683 -9125.1683 -9295.8589 -9295.8589 330.21257 330.21257 95967.129 95967.129 198.58153 198.58153 1620000 -9131.3525 -9131.3525 -9300.4849 -9300.4849 327.19803 327.19803 95989.961 95989.961 -312.48671 -312.48671 Loop time of 18.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.017 hours/ns, 55.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.854 | 17.854 | 17.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041434 | 0.041434 | 0.041434 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.82 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546282 ave 546282 max 546282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546282 Ave neighs/atom = 136.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148138899625, Press = 0.822025227870046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1620000 -9131.3525 -9131.3525 -9300.4849 -9300.4849 327.19803 327.19803 95989.961 95989.961 -312.48671 -312.48671 1621000 -9123.9911 -9123.9911 -9299.209 -9299.209 338.97094 338.97094 96006.929 96006.929 -1249.3554 -1249.3554 Loop time of 19.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.006 | 19.006 | 19.006 | 0.0 | 98.79 Neigh | 0.018541 | 0.018541 | 0.018541 | 0.0 | 0.10 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546242 ave 546242 max 546242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546242 Ave neighs/atom = 136.56 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147605987341, Press = 0.824704965579918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1621000 -9123.9911 -9123.9911 -9299.209 -9299.209 338.97094 338.97094 96006.929 96006.929 -1249.3554 -1249.3554 1622000 -9130.5403 -9130.5403 -9300.8283 -9300.8283 329.43368 329.43368 96058.405 96058.405 -1812.0943 -1812.0943 Loop time of 18.0548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.785 ns/day, 5.015 hours/ns, 55.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041817 | 0.041817 | 0.041817 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546106 ave 546106 max 546106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546106 Ave neighs/atom = 136.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146979202107, Press = 0.817977174581991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1622000 -9130.5403 -9130.5403 -9300.8283 -9300.8283 329.43368 329.43368 96058.405 96058.405 -1812.0943 -1812.0943 1623000 -9131.8149 -9131.8149 -9299.7564 -9299.7564 324.89404 324.89404 95951.665 95951.665 514.81034 514.81034 Loop time of 18.9741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.271 hours/ns, 52.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545618 ave 545618 max 545618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545618 Ave neighs/atom = 136.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146588789965, Press = 0.813216783392476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1623000 -9131.8149 -9131.8149 -9299.7564 -9299.7564 324.89404 324.89404 95951.665 95951.665 514.81034 514.81034 1624000 -9125.9703 -9125.9703 -9298.4693 -9298.4693 333.711 333.711 96072.47 96072.47 -717.58073 -717.58073 Loop time of 18.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 98.79 Neigh | 0.01319 | 0.01319 | 0.01319 | 0.0 | 0.07 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545508 ave 545508 max 545508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545508 Ave neighs/atom = 136.377 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146035336405, Press = 0.809914751306541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1624000 -9125.9703 -9125.9703 -9298.4693 -9298.4693 333.711 333.711 96072.47 96072.47 -717.58073 -717.58073 1625000 -9129.8069 -9129.8069 -9299.5215 -9299.5215 328.32437 328.32437 96095.108 96095.108 -2217.6727 -2217.6727 Loop time of 18.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.877 | 17.877 | 17.877 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041663 | 0.041663 | 0.041663 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.83 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545428 ave 545428 max 545428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545428 Ave neighs/atom = 136.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145279188084, Press = 0.821845513303237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1625000 -9129.8069 -9129.8069 -9299.5215 -9299.5215 328.32437 328.32437 96095.108 96095.108 -2217.6727 -2217.6727 1626000 -9124.5124 -9124.5124 -9298.6003 -9298.6003 336.7849 336.7849 96091.479 96091.479 597.36089 597.36089 Loop time of 17.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.261 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.568 | 17.568 | 17.568 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041016 | 0.041016 | 0.041016 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 0.83 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545686 ave 545686 max 545686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545686 Ave neighs/atom = 136.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144929779274, Press = 0.839852891655898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1626000 -9124.5124 -9124.5124 -9298.6003 -9298.6003 336.7849 336.7849 96091.479 96091.479 597.36089 597.36089 1627000 -9128.898 -9128.898 -9298.6969 -9298.6969 328.48749 328.48749 96044.207 96044.207 -867.68508 -867.68508 Loop time of 18.2644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.055 | 18.055 | 18.055 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042204 | 0.042204 | 0.042204 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545476 ave 545476 max 545476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545476 Ave neighs/atom = 136.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146383616439, Press = 0.797382501592149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1627000 -9128.898 -9128.898 -9298.6969 -9298.6969 328.48749 328.48749 96044.207 96044.207 -867.68508 -867.68508 1628000 -9121.0409 -9121.0409 -9293.6128 -9293.6128 333.85215 333.85215 95950.522 95950.522 772.23979 772.23979 Loop time of 18.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.029 hours/ns, 55.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.897 | 17.897 | 17.897 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041497 | 0.041497 | 0.041497 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14778 | 0.14778 | 0.14778 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545864 ave 545864 max 545864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545864 Ave neighs/atom = 136.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146794189602, Press = 0.808009800741977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1628000 -9121.0409 -9121.0409 -9293.6128 -9293.6128 333.85215 333.85215 95950.522 95950.522 772.23979 772.23979 1629000 -9129.1155 -9129.1155 -9297.1715 -9297.1715 325.11581 325.11581 96018.851 96018.851 173.28356 173.28356 Loop time of 18.2839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.074 | 18.074 | 18.074 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.82 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546772 ave 546772 max 546772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546772 Ave neighs/atom = 136.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147301638, Press = 0.812485619981646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1629000 -9129.1155 -9129.1155 -9297.1715 -9297.1715 325.11581 325.11581 96018.851 96018.851 173.28356 173.28356 1630000 -9129.9116 -9129.9116 -9300.5531 -9300.5531 330.11763 330.11763 96136.924 96136.924 -849.44439 -849.44439 Loop time of 18.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.694 | 18.694 | 18.694 | 0.0 | 98.77 Neigh | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.10 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545812 ave 545812 max 545812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545812 Ave neighs/atom = 136.453 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147396760101, Press = 0.828299964604336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1630000 -9129.9116 -9129.9116 -9300.5531 -9300.5531 330.11763 330.11763 96136.924 96136.924 -849.44439 -849.44439 1631000 -9125.3155 -9125.3155 -9297.3369 -9297.3369 332.78697 332.78697 96036.904 96036.904 -2190.8329 -2190.8329 Loop time of 18.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.132 hours/ns, 54.125 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.266 | 18.266 | 18.266 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545170 ave 545170 max 545170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545170 Ave neighs/atom = 136.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145690563483, Press = 0.810501978083656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1631000 -9125.3155 -9125.3155 -9297.3369 -9297.3369 332.78697 332.78697 96036.904 96036.904 -2190.8329 -2190.8329 1632000 -9124.1875 -9124.1875 -9297.4698 -9297.4698 335.22629 335.22629 96012.039 96012.039 2812.3202 2812.3202 Loop time of 18.0712 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.862 | 17.862 | 17.862 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042249 | 0.042249 | 0.042249 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545616 ave 545616 max 545616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545616 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145255976019, Press = 0.810127466979801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1632000 -9124.1875 -9124.1875 -9297.4698 -9297.4698 335.22629 335.22629 96012.039 96012.039 2812.3202 2812.3202 1633000 -9130.3354 -9130.3354 -9301.8534 -9301.8534 331.81317 331.81317 96014.032 96014.032 1217.7485 1217.7485 Loop time of 18.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.934 | 17.934 | 17.934 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.82 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546190 ave 546190 max 546190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546190 Ave neighs/atom = 136.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14505311997, Press = 0.809040622900424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1633000 -9130.3354 -9130.3354 -9301.8534 -9301.8534 331.81317 331.81317 96014.032 96014.032 1217.7485 1217.7485 1634000 -9124.9897 -9124.9897 -9297.3078 -9297.3078 333.36108 333.36108 96045.4 96045.4 1345.2404 1345.2404 Loop time of 18.552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.902 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 98.78 Neigh | 0.015888 | 0.015888 | 0.015888 | 0.0 | 0.09 Comm | 0.042553 | 0.042553 | 0.042553 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546100 ave 546100 max 546100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546100 Ave neighs/atom = 136.525 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144556652212, Press = 0.814995221047069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1634000 -9124.9897 -9124.9897 -9297.3078 -9297.3078 333.36108 333.36108 96045.4 96045.4 1345.2404 1345.2404 1635000 -9124.639 -9124.639 -9297.7276 -9297.7276 334.85174 334.85174 96095.809 96095.809 -875.1214 -875.1214 Loop time of 18.7582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042673 | 0.042673 | 0.042673 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545682 ave 545682 max 545682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545682 Ave neighs/atom = 136.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144770320592, Press = 0.799671740483205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1635000 -9124.639 -9124.639 -9297.7276 -9297.7276 334.85174 334.85174 96095.809 96095.809 -875.1214 -875.1214 1636000 -9121.9871 -9121.9871 -9297.9975 -9297.9975 340.5041 340.5041 96133.561 96133.561 -3185.8894 -3185.8894 Loop time of 18.6204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.704 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042529 | 0.042529 | 0.042529 | 0.0 | 0.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545484 ave 545484 max 545484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545484 Ave neighs/atom = 136.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144413137157, Press = 0.801540683832969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1636000 -9121.9871 -9121.9871 -9297.9975 -9297.9975 340.5041 340.5041 96133.561 96133.561 -3185.8894 -3185.8894 1637000 -9126.9348 -9126.9348 -9300.4954 -9300.4954 335.76491 335.76491 96086.461 96086.461 560.02049 560.02049 Loop time of 18.3156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.598 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.106 | 18.106 | 18.106 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041893 | 0.041893 | 0.041893 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545308 ave 545308 max 545308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545308 Ave neighs/atom = 136.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145104209138, Press = 0.80315772228806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1637000 -9126.9348 -9126.9348 -9300.4954 -9300.4954 335.76491 335.76491 96086.461 96086.461 560.02049 560.02049 1638000 -9120.7911 -9120.7911 -9293.1279 -9293.1279 333.39726 333.39726 96085.089 96085.089 -465.15399 -465.15399 Loop time of 18.7653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 98.77 Neigh | 0.01883 | 0.01883 | 0.01883 | 0.0 | 0.10 Comm | 0.042808 | 0.042808 | 0.042808 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545448 ave 545448 max 545448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545448 Ave neighs/atom = 136.362 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145683429261, Press = 0.797393175739171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1638000 -9120.7911 -9120.7911 -9293.1279 -9293.1279 333.39726 333.39726 96085.089 96085.089 -465.15399 -465.15399 1639000 -9130.5326 -9130.5326 -9301.2071 -9301.2071 330.1814 330.1814 96138.163 96138.163 -2232.8884 -2232.8884 Loop time of 18.8662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.241 hours/ns, 53.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545654 ave 545654 max 545654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545654 Ave neighs/atom = 136.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146698826351, Press = 0.828031159582133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1639000 -9130.5326 -9130.5326 -9301.2071 -9301.2071 330.1814 330.1814 96138.163 96138.163 -2232.8884 -2232.8884 1640000 -9126.5038 -9126.5038 -9300.5215 -9300.5215 336.64901 336.64901 96094.798 96094.798 -2090.302 -2090.302 Loop time of 18.1831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.996 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545178 ave 545178 max 545178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545178 Ave neighs/atom = 136.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14588301363, Press = 0.818254689301684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1640000 -9126.5038 -9126.5038 -9300.5215 -9300.5215 336.64901 336.64901 96094.798 96094.798 -2090.302 -2090.302 1641000 -9127.1339 -9127.1339 -9299.3433 -9299.3433 333.15075 333.15075 96132.162 96132.162 -475.21042 -475.21042 Loop time of 17.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.947 hours/ns, 56.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.601 | 17.601 | 17.601 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041492 | 0.041492 | 0.041492 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 0.83 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545148 ave 545148 max 545148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545148 Ave neighs/atom = 136.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146912262095, Press = 0.799283656888155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1641000 -9127.1339 -9127.1339 -9299.3433 -9299.3433 333.15075 333.15075 96132.162 96132.162 -475.21042 -475.21042 1642000 -9123.3469 -9123.3469 -9294.7423 -9294.7423 331.57597 331.57597 96053.712 96053.712 1081.9417 1081.9417 Loop time of 17.7991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.854 ns/day, 4.944 hours/ns, 56.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.593 | 17.593 | 17.593 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041474 | 0.041474 | 0.041474 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 0.82 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545166 ave 545166 max 545166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545166 Ave neighs/atom = 136.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147369741316, Press = 0.829826224463304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1642000 -9123.3469 -9123.3469 -9294.7423 -9294.7423 331.57597 331.57597 96053.712 96053.712 1081.9417 1081.9417 1643000 -9128.3189 -9128.3189 -9300.8352 -9300.8352 333.74457 333.74457 96109.103 96109.103 -2086.3037 -2086.3037 Loop time of 18.7214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.509 | 18.509 | 18.509 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042162 | 0.042162 | 0.042162 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545534 ave 545534 max 545534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545534 Ave neighs/atom = 136.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148411899869, Press = 0.804340095405423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1643000 -9128.3189 -9128.3189 -9300.8352 -9300.8352 333.74457 333.74457 96109.103 96109.103 -2086.3037 -2086.3037 1644000 -9129.7183 -9129.7183 -9302.7133 -9302.7133 334.67063 334.67063 96099.583 96099.583 983.84529 983.84529 Loop time of 18.6466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.180 hours/ns, 53.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.416 | 18.416 | 18.416 | 0.0 | 98.76 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.10 Comm | 0.042598 | 0.042598 | 0.042598 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545566 ave 545566 max 545566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545566 Ave neighs/atom = 136.392 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148587256341, Press = 0.795204098506741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1644000 -9129.7183 -9129.7183 -9302.7133 -9302.7133 334.67063 334.67063 96099.583 96099.583 983.84529 983.84529 1645000 -9122.6487 -9122.6487 -9297.995 -9297.995 339.21927 339.21927 96077.734 96077.734 577.78676 577.78676 Loop time of 18.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.027 | 18.027 | 18.027 | 0.0 | 98.75 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.10 Comm | 0.042155 | 0.042155 | 0.042155 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545670 ave 545670 max 545670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545670 Ave neighs/atom = 136.417 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149058045303, Press = 0.808506027970978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1645000 -9122.6487 -9122.6487 -9297.995 -9297.995 339.21927 339.21927 96077.734 96077.734 577.78676 577.78676 1646000 -9129.7917 -9129.7917 -9298.403 -9298.403 326.18996 326.18996 96182.601 96182.601 -1564.6764 -1564.6764 Loop time of 17.9687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.808 ns/day, 4.991 hours/ns, 55.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.761 | 17.761 | 17.761 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041528 | 0.041528 | 0.041528 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545516 ave 545516 max 545516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545516 Ave neighs/atom = 136.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149445248541, Press = 0.790526073321696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1646000 -9129.7917 -9129.7917 -9298.403 -9298.403 326.18996 326.18996 96182.601 96182.601 -1564.6764 -1564.6764 1647000 -9119.7604 -9119.7604 -9292.8922 -9292.8922 334.93521 334.93521 96145.451 96145.451 448.39739 448.39739 Loop time of 18.88 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.244 hours/ns, 52.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.667 | 18.667 | 18.667 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042782 | 0.042782 | 0.042782 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544608 ave 544608 max 544608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544608 Ave neighs/atom = 136.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149903271497, Press = 0.783303982497262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1647000 -9119.7604 -9119.7604 -9292.8922 -9292.8922 334.93521 334.93521 96145.451 96145.451 448.39739 448.39739 1648000 -9129.8577 -9129.8577 -9303.6061 -9303.6061 336.12797 336.12797 96039.55 96039.55 1558.1533 1558.1533 Loop time of 18.695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042707 | 0.042707 | 0.042707 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544664 ave 544664 max 544664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544664 Ave neighs/atom = 136.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150909563132, Press = 0.813388311268148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1648000 -9129.8577 -9129.8577 -9303.6061 -9303.6061 336.12797 336.12797 96039.55 96039.55 1558.1533 1558.1533 1649000 -9125.5414 -9125.5414 -9298.6843 -9298.6843 334.95663 334.95663 96130.471 96130.471 903.57237 903.57237 Loop time of 18.3651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 98.78 Neigh | 0.013188 | 0.013188 | 0.013188 | 0.0 | 0.07 Comm | 0.042123 | 0.042123 | 0.042123 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545390 ave 545390 max 545390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545390 Ave neighs/atom = 136.347 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150404655771, Press = 0.789067331513337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1649000 -9125.5414 -9125.5414 -9298.6843 -9298.6843 334.95663 334.95663 96130.471 96130.471 903.57237 903.57237 1650000 -9122.3826 -9122.3826 -9298.1295 -9298.1295 339.99435 339.99435 96092.936 96092.936 1860.9709 1860.9709 Loop time of 18.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042294 | 0.042294 | 0.042294 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545236 ave 545236 max 545236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545236 Ave neighs/atom = 136.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150205851287, Press = 0.805492150719786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1650000 -9122.3826 -9122.3826 -9298.1295 -9298.1295 339.99435 339.99435 96092.936 96092.936 1860.9709 1860.9709 1651000 -9128.2667 -9128.2667 -9301.7713 -9301.7713 335.65637 335.65637 96069.997 96069.997 1215.3662 1215.3662 Loop time of 18.9831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.769 | 18.769 | 18.769 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043008 | 0.043008 | 0.043008 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545442 ave 545442 max 545442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545442 Ave neighs/atom = 136.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150828081988, Press = 0.790302887057797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1651000 -9128.2667 -9128.2667 -9301.7713 -9301.7713 335.65637 335.65637 96069.997 96069.997 1215.3662 1215.3662 1652000 -9124.8354 -9124.8354 -9295.5725 -9295.5725 330.30244 330.30244 96049.025 96049.025 945.62692 945.62692 Loop time of 18.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.784 | 18.784 | 18.784 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04294 | 0.04294 | 0.04294 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.80 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545404 ave 545404 max 545404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545404 Ave neighs/atom = 136.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151966406607, Press = 0.796820734472423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1652000 -9124.8354 -9124.8354 -9295.5725 -9295.5725 330.30244 330.30244 96049.025 96049.025 945.62692 945.62692 1653000 -9130.154 -9130.154 -9302.1404 -9302.1404 332.71924 332.71924 96124.935 96124.935 -3773.7434 -3773.7434 Loop time of 18.5543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 98.78 Neigh | 0.013209 | 0.013209 | 0.013209 | 0.0 | 0.07 Comm | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545770 ave 545770 max 545770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545770 Ave neighs/atom = 136.442 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151957513923, Press = 0.792095117796399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1653000 -9130.154 -9130.154 -9302.1404 -9302.1404 332.71924 332.71924 96124.935 96124.935 -3773.7434 -3773.7434 1654000 -9119.5403 -9119.5403 -9296.1194 -9296.1194 341.60423 341.60423 96001.699 96001.699 2355.4148 2355.4148 Loop time of 18.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.226 | 18.226 | 18.226 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042581 | 0.042581 | 0.042581 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545288 ave 545288 max 545288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545288 Ave neighs/atom = 136.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152874991802, Press = 0.802970178035605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1654000 -9119.5403 -9119.5403 -9296.1194 -9296.1194 341.60423 341.60423 96001.699 96001.699 2355.4148 2355.4148 1655000 -9130.3168 -9130.3168 -9300.0169 -9300.0169 328.29637 328.29637 96031.044 96031.044 2469.2381 2469.2381 Loop time of 17.6895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.483 | 17.483 | 17.483 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041176 | 0.041176 | 0.041176 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.83 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545754 ave 545754 max 545754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545754 Ave neighs/atom = 136.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153337652579, Press = 0.784430857128867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1655000 -9130.3168 -9130.3168 -9300.0169 -9300.0169 328.29637 328.29637 96031.044 96031.044 2469.2381 2469.2381 1656000 -9135.1077 -9135.1077 -9305.4854 -9305.4854 329.60727 329.60727 96054.659 96054.659 -2189.6722 -2189.6722 Loop time of 18.685 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04274 | 0.04274 | 0.04274 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545652 ave 545652 max 545652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545652 Ave neighs/atom = 136.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152919616509, Press = 0.786794042529051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1656000 -9135.1077 -9135.1077 -9305.4854 -9305.4854 329.60727 329.60727 96054.659 96054.659 -2189.6722 -2189.6722 1657000 -9124.8467 -9124.8467 -9296.3224 -9296.3224 331.73145 331.73145 96127.426 96127.426 -661.03643 -661.03643 Loop time of 18.653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.441 | 18.441 | 18.441 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042309 | 0.042309 | 0.042309 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545710 ave 545710 max 545710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545710 Ave neighs/atom = 136.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151996965068, Press = 0.780140562281674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1657000 -9124.8467 -9124.8467 -9296.3224 -9296.3224 331.73145 331.73145 96127.426 96127.426 -661.03643 -661.03643 1658000 -9129.7789 -9129.7789 -9299.4853 -9299.4853 328.30845 328.30845 96191.055 96191.055 -1991.572 -1991.572 Loop time of 19.0602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.294 hours/ns, 52.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042524 | 0.042524 | 0.042524 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545240 ave 545240 max 545240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545240 Ave neighs/atom = 136.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152319925198, Press = 0.773492375708518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1658000 -9129.7789 -9129.7789 -9299.4853 -9299.4853 328.30845 328.30845 96191.055 96191.055 -1991.572 -1991.572 1659000 -9126.5062 -9126.5062 -9303.6261 -9303.6261 342.65047 342.65047 96002.545 96002.545 1852.024 1852.024 Loop time of 19.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.167 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.937 | 18.937 | 18.937 | 0.0 | 98.79 Neigh | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.10 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545360 ave 545360 max 545360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545360 Ave neighs/atom = 136.34 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152389403611, Press = 0.801779443070489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1659000 -9126.5062 -9126.5062 -9303.6261 -9303.6261 342.65047 342.65047 96002.545 96002.545 1852.024 1852.024 1660000 -9127.886 -9127.886 -9297.4885 -9297.4885 328.10752 328.10752 96052.84 96052.84 -1775.7107 -1775.7107 Loop time of 18.5262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.316 | 18.316 | 18.316 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042048 | 0.042048 | 0.042048 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545702 ave 545702 max 545702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545702 Ave neighs/atom = 136.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152009183167, Press = 0.767380695524429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1660000 -9127.886 -9127.886 -9297.4885 -9297.4885 328.10752 328.10752 96052.84 96052.84 -1775.7107 -1775.7107 1661000 -9121.3127 -9121.3127 -9295.5819 -9295.5819 337.13558 337.13558 96021.977 96021.977 1230.7563 1230.7563 Loop time of 19.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545642 ave 545642 max 545642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545642 Ave neighs/atom = 136.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151553937883, Press = 0.7813627785636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1661000 -9121.3127 -9121.3127 -9295.5819 -9295.5819 337.13558 337.13558 96021.977 96021.977 1230.7563 1230.7563 1662000 -9129.7281 -9129.7281 -9305.1298 -9305.1298 339.3266 339.3266 96085.062 96085.062 33.357164 33.357164 Loop time of 18.9619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.749 | 18.749 | 18.749 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042385 | 0.042385 | 0.042385 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545816 ave 545816 max 545816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545816 Ave neighs/atom = 136.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152705098099, Press = 0.783326343269769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1662000 -9129.7281 -9129.7281 -9305.1298 -9305.1298 339.3266 339.3266 96085.062 96085.062 33.357164 33.357164 1663000 -9124.8141 -9124.8141 -9297.4863 -9297.4863 334.04613 334.04613 96097.344 96097.344 -52.434853 -52.434853 Loop time of 18.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041777 | 0.041777 | 0.041777 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6936 ave 6936 max 6936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545268 ave 545268 max 545268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545268 Ave neighs/atom = 136.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153394653062, Press = 0.806048421208056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1663000 -9124.8141 -9124.8141 -9297.4863 -9297.4863 334.04613 334.04613 96097.344 96097.344 -52.434853 -52.434853 1664000 -9128.2507 -9128.2507 -9298.1253 -9298.1253 328.63392 328.63392 96103.748 96103.748 -4002.2289 -4002.2289 Loop time of 17.7558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.866 ns/day, 4.932 hours/ns, 56.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.548 | 17.548 | 17.548 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.83 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545484 ave 545484 max 545484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545484 Ave neighs/atom = 136.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152397510799, Press = 0.782042914705953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1664000 -9128.2507 -9128.2507 -9298.1253 -9298.1253 328.63392 328.63392 96103.748 96103.748 -4002.2289 -4002.2289 1665000 -9134.7499 -9134.7499 -9302.4941 -9302.4941 324.51246 324.51246 96007.272 96007.272 -670.64655 -670.64655 Loop time of 18.1888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.052 hours/ns, 54.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041555 | 0.041555 | 0.041555 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 0.82 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544910 ave 544910 max 544910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544910 Ave neighs/atom = 136.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151854909033, Press = 0.756788688869187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1665000 -9134.7499 -9134.7499 -9302.4941 -9302.4941 324.51246 324.51246 96007.272 96007.272 -670.64655 -670.64655 1666000 -9129.1432 -9129.1432 -9302.9373 -9302.9373 336.21657 336.21657 95977.326 95977.326 2784.4853 2784.4853 Loop time of 18.1967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.748 ns/day, 5.055 hours/ns, 54.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.987 | 17.987 | 17.987 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042113 | 0.042113 | 0.042113 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545790 ave 545790 max 545790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545790 Ave neighs/atom = 136.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15183436747, Press = 0.805112791911656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1666000 -9129.1432 -9129.1432 -9302.9373 -9302.9373 336.21657 336.21657 95977.326 95977.326 2784.4853 2784.4853 1667000 -9125.5338 -9125.5338 -9299.027 -9299.027 335.63431 335.63431 96091.947 96091.947 -2287.3603 -2287.3603 Loop time of 18.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 98.75 Neigh | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.10 Comm | 0.042272 | 0.042272 | 0.042272 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545668 ave 545668 max 545668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545668 Ave neighs/atom = 136.417 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151537042153, Press = 0.756133129124627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1667000 -9125.5338 -9125.5338 -9299.027 -9299.027 335.63431 335.63431 96091.947 96091.947 -2287.3603 -2287.3603 1668000 -9129.3943 -9129.3943 -9304.4304 -9304.4304 338.61908 338.61908 96096.431 96096.431 -825.73255 -825.73255 Loop time of 18.2069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.057 hours/ns, 54.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041543 | 0.041543 | 0.041543 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545474 ave 545474 max 545474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545474 Ave neighs/atom = 136.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152855464358, Press = 0.762411822150223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1668000 -9129.3943 -9129.3943 -9304.4304 -9304.4304 338.61908 338.61908 96096.431 96096.431 -825.73255 -825.73255 1669000 -9126.2593 -9126.2593 -9301.0928 -9301.0928 338.22726 338.22726 96091.103 96091.103 -1231.4853 -1231.4853 Loop time of 19.1352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.315 hours/ns, 52.260 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.921 | 18.921 | 18.921 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042762 | 0.042762 | 0.042762 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545222 ave 545222 max 545222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545222 Ave neighs/atom = 136.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153079742504, Press = 0.772617169040187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1669000 -9126.2593 -9126.2593 -9301.0928 -9301.0928 338.22726 338.22726 96091.103 96091.103 -1231.4853 -1231.4853 1670000 -9130.7119 -9130.7119 -9299.9401 -9299.9401 327.38332 327.38332 96071.609 96071.609 1974.7519 1974.7519 Loop time of 18.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.094 hours/ns, 54.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.127 | 18.127 | 18.127 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042149 | 0.042149 | 0.042149 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545128 ave 545128 max 545128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545128 Ave neighs/atom = 136.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152479097414, Press = 0.774570251082581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1670000 -9130.7119 -9130.7119 -9299.9401 -9299.9401 327.38332 327.38332 96071.609 96071.609 1974.7519 1974.7519 1671000 -9127.5169 -9127.5169 -9296.6384 -9296.6384 327.17696 327.17696 96091.332 96091.332 417.54139 417.54139 Loop time of 17.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.040 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.326 | 17.326 | 17.326 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14657 | 0.14657 | 0.14657 | 0.0 | 0.84 Other | | 0.01816 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545408 ave 545408 max 545408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545408 Ave neighs/atom = 136.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151787282616, Press = 0.775510630515612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1671000 -9127.5169 -9127.5169 -9296.6384 -9296.6384 327.17696 327.17696 96091.332 96091.332 417.54139 417.54139 1672000 -9135.0938 -9135.0938 -9304.7429 -9304.7429 328.19767 328.19767 96066.36 96066.36 1260.4967 1260.4967 Loop time of 18.4413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.206 | 18.206 | 18.206 | 0.0 | 98.72 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 0.14 Comm | 0.041933 | 0.041933 | 0.041933 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545006 ave 545006 max 545006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545006 Ave neighs/atom = 136.251 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150976009527, Press = 0.795808029681029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1672000 -9135.0938 -9135.0938 -9304.7429 -9304.7429 328.19767 328.19767 96066.36 96066.36 1260.4967 1260.4967 1673000 -9128.8512 -9128.8512 -9301.7561 -9301.7561 334.4962 334.4962 96000.292 96000.292 4667.858 4667.858 Loop time of 18.6411 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.43 | 18.43 | 18.43 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042464 | 0.042464 | 0.042464 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545430 ave 545430 max 545430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545430 Ave neighs/atom = 136.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150224919145, Press = 0.792915792912351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1673000 -9128.8512 -9128.8512 -9301.7561 -9301.7561 334.4962 334.4962 96000.292 96000.292 4667.858 4667.858 1674000 -9134.4847 -9134.4847 -9303.6567 -9303.6567 327.2747 327.2747 96127.313 96127.313 -1784.0284 -1784.0284 Loop time of 19.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.901 | 18.901 | 18.901 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545840 ave 545840 max 545840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545840 Ave neighs/atom = 136.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149143710491, Press = 0.769231608119375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1674000 -9134.4847 -9134.4847 -9303.6567 -9303.6567 327.2747 327.2747 96127.313 96127.313 -1784.0284 -1784.0284 1675000 -9129.3346 -9129.3346 -9302.7882 -9302.7882 335.55775 335.55775 96094.258 96094.258 2526.9189 2526.9189 Loop time of 18.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.131 | 18.131 | 18.131 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545092 ave 545092 max 545092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545092 Ave neighs/atom = 136.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148237117598, Press = 0.793675204200183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1675000 -9129.3346 -9129.3346 -9302.7882 -9302.7882 335.55775 335.55775 96094.258 96094.258 2526.9189 2526.9189 1676000 -9133.5569 -9133.5569 -9303.4031 -9303.4031 328.57901 328.57901 96255.679 96255.679 -2811.8021 -2811.8021 Loop time of 18.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.097 | 18.097 | 18.097 | 0.0 | 98.78 Neigh | 0.013539 | 0.013539 | 0.013539 | 0.0 | 0.07 Comm | 0.042043 | 0.042043 | 0.042043 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544394 ave 544394 max 544394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544394 Ave neighs/atom = 136.099 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147839843051, Press = 0.776658468115034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1676000 -9133.5569 -9133.5569 -9303.4031 -9303.4031 328.57901 328.57901 96255.679 96255.679 -2811.8021 -2811.8021 1677000 -9136.1271 -9136.1271 -9306.0191 -9306.0191 328.66754 328.66754 96110.712 96110.712 -356.25832 -356.25832 Loop time of 18.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042705 | 0.042705 | 0.042705 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544048 ave 544048 max 544048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544048 Ave neighs/atom = 136.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147379799442, Press = 0.786683066472428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1677000 -9136.1271 -9136.1271 -9306.0191 -9306.0191 328.66754 328.66754 96110.712 96110.712 -356.25832 -356.25832 1678000 -9131.3644 -9131.3644 -9301.5622 -9301.5622 329.25926 329.25926 96078.441 96078.441 3155.074 3155.074 Loop time of 19.3138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043475 | 0.043475 | 0.043475 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545024 ave 545024 max 545024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545024 Ave neighs/atom = 136.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147053202097, Press = 0.788587234678167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1678000 -9131.3644 -9131.3644 -9301.5622 -9301.5622 329.25926 329.25926 96078.441 96078.441 3155.074 3155.074 1679000 -9143.085 -9143.085 -9311.8488 -9311.8488 326.48495 326.48495 96199.01 96199.01 -2128.7128 -2128.7128 Loop time of 18.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.708 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.759 | 18.759 | 18.759 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042796 | 0.042796 | 0.042796 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545190 ave 545190 max 545190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545190 Ave neighs/atom = 136.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145614230203, Press = 0.774206696891652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1679000 -9143.085 -9143.085 -9311.8488 -9311.8488 326.48495 326.48495 96199.01 96199.01 -2128.7128 -2128.7128 1680000 -9129.4781 -9129.4781 -9302.1212 -9302.1212 333.98976 333.98976 96125.656 96125.656 1804.5759 1804.5759 Loop time of 18.4267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.119 hours/ns, 54.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042062 | 0.042062 | 0.042062 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.82 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6940 ave 6940 max 6940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544526 ave 544526 max 544526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544526 Ave neighs/atom = 136.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14469464321, Press = 0.790141687312828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1680000 -9129.4781 -9129.4781 -9302.1212 -9302.1212 333.98976 333.98976 96125.656 96125.656 1804.5759 1804.5759 1681000 -9135.6987 -9135.6987 -9304.5648 -9304.5648 326.68289 326.68289 96118.881 96118.881 1403.9179 1403.9179 Loop time of 18.2548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.032 | 18.032 | 18.032 | 0.0 | 98.78 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 0.07 Comm | 0.041892 | 0.041892 | 0.041892 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.82 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544870 ave 544870 max 544870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544870 Ave neighs/atom = 136.218 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143949318416, Press = 0.77899198484807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1681000 -9135.6987 -9135.6987 -9304.5648 -9304.5648 326.68289 326.68289 96118.881 96118.881 1403.9179 1403.9179 1682000 -9131.671 -9131.671 -9303.1333 -9303.1333 331.70544 331.70544 96102.998 96102.998 1187.4782 1187.4782 Loop time of 17.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.886 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.686 | 17.686 | 17.686 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041678 | 0.041678 | 0.041678 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.82 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544964 ave 544964 max 544964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544964 Ave neighs/atom = 136.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14345037909, Press = 0.778132165444327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1682000 -9131.671 -9131.671 -9303.1333 -9303.1333 331.70544 331.70544 96102.998 96102.998 1187.4782 1187.4782 1683000 -9124.7648 -9124.7648 -9300.6722 -9300.6722 340.30481 340.30481 96037.286 96037.286 78.007799 78.007799 Loop time of 18.9486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.560 ns/day, 5.263 hours/ns, 52.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.735 | 18.735 | 18.735 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545186 ave 545186 max 545186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545186 Ave neighs/atom = 136.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143274998971, Press = 0.773744358443411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1683000 -9124.7648 -9124.7648 -9300.6722 -9300.6722 340.30481 340.30481 96037.286 96037.286 78.007799 78.007799 1684000 -9132.1995 -9132.1995 -9303.4751 -9303.4751 331.34435 331.34435 96128.602 96128.602 -2093.087 -2093.087 Loop time of 18.7577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.210 hours/ns, 53.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545534 ave 545534 max 545534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545534 Ave neighs/atom = 136.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144045474912, Press = 0.760699760578562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1684000 -9132.1995 -9132.1995 -9303.4751 -9303.4751 331.34435 331.34435 96128.602 96128.602 -2093.087 -2093.087 1685000 -9133.1452 -9133.1452 -9305.9223 -9305.9223 334.24885 334.24885 96142.393 96142.393 984.51326 984.51326 Loop time of 18.5162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.143 hours/ns, 54.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.306 | 18.306 | 18.306 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041953 | 0.041953 | 0.041953 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544838 ave 544838 max 544838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544838 Ave neighs/atom = 136.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143241784407, Press = 0.75806196989876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1685000 -9133.1452 -9133.1452 -9305.9223 -9305.9223 334.24885 334.24885 96142.393 96142.393 984.51326 984.51326 1686000 -9136.7227 -9136.7227 -9306.4371 -9306.4371 328.32393 328.32393 96055.882 96055.882 2005.8592 2005.8592 Loop time of 19.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.424 hours/ns, 51.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544918 ave 544918 max 544918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544918 Ave neighs/atom = 136.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142988657146, Press = 0.780619662857882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1686000 -9136.7227 -9136.7227 -9306.4371 -9306.4371 328.32393 328.32393 96055.882 96055.882 2005.8592 2005.8592 1687000 -9131.7767 -9131.7767 -9302.6258 -9302.6258 330.51929 330.51929 96154.781 96154.781 2062.6984 2062.6984 Loop time of 18.3568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.121 | 18.121 | 18.121 | 0.0 | 98.71 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.14 Comm | 0.042069 | 0.042069 | 0.042069 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.81 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545150 ave 545150 max 545150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545150 Ave neighs/atom = 136.287 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141795254517, Press = 0.757662403037842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1687000 -9131.7767 -9131.7767 -9302.6258 -9302.6258 330.51929 330.51929 96154.781 96154.781 2062.6984 2062.6984 1688000 -9138.2328 -9138.2328 -9307.8529 -9307.8529 328.14174 328.14174 96127.978 96127.978 1141.8808 1141.8808 Loop time of 18.7689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.556 | 18.556 | 18.556 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042822 | 0.042822 | 0.042822 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.81 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544954 ave 544954 max 544954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544954 Ave neighs/atom = 136.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141429859085, Press = 0.776544492876858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1688000 -9138.2328 -9138.2328 -9307.8529 -9307.8529 328.14174 328.14174 96127.978 96127.978 1141.8808 1141.8808 1689000 -9131.5072 -9131.5072 -9299.96 -9299.96 325.88345 325.88345 96231.872 96231.872 -2460.8462 -2460.8462 Loop time of 18.342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.131 | 18.131 | 18.131 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041789 | 0.041789 | 0.041789 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.82 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545206 ave 545206 max 545206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545206 Ave neighs/atom = 136.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140208719198, Press = 0.756353869944375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1689000 -9131.5072 -9131.5072 -9299.96 -9299.96 325.88345 325.88345 96231.872 96231.872 -2460.8462 -2460.8462 1690000 -9129.8053 -9129.8053 -9304.8838 -9304.8838 338.70137 338.70137 96187.554 96187.554 4432.1879 4432.1879 Loop time of 18.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.063 hours/ns, 54.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.017 | 18.017 | 18.017 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041849 | 0.041849 | 0.041849 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544464 ave 544464 max 544464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544464 Ave neighs/atom = 136.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139330999295, Press = 0.785873971212627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1690000 -9129.8053 -9129.8053 -9304.8838 -9304.8838 338.70137 338.70137 96187.554 96187.554 4432.1879 4432.1879 1691000 -9127.6711 -9127.6711 -9301.9564 -9301.9564 337.16661 337.16661 96231.479 96231.479 -1786.3858 -1786.3858 Loop time of 18.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.078 hours/ns, 54.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.07 | 18.07 | 18.07 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041947 | 0.041947 | 0.041947 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544914 ave 544914 max 544914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544914 Ave neighs/atom = 136.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138965368347, Press = 0.790234886370307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1691000 -9127.6711 -9127.6711 -9301.9564 -9301.9564 337.16661 337.16661 96231.479 96231.479 -1786.3858 -1786.3858 1692000 -9130.1538 -9130.1538 -9299.2059 -9299.2059 327.04282 327.04282 96237.505 96237.505 -867.94657 -867.94657 Loop time of 18.446 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041717 | 0.041717 | 0.041717 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544176 ave 544176 max 544176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544176 Ave neighs/atom = 136.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139677153132, Press = 0.772994272425699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1692000 -9130.1538 -9130.1538 -9299.2059 -9299.2059 327.04282 327.04282 96237.505 96237.505 -867.94657 -867.94657 1693000 -9128.0521 -9128.0521 -9302.3282 -9302.3282 337.14884 337.14884 96195.519 96195.519 -2716.1568 -2716.1568 Loop time of 17.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.533 | 17.533 | 17.533 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041473 | 0.041473 | 0.041473 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.83 Other | | 0.01813 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544244 ave 544244 max 544244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544244 Ave neighs/atom = 136.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140080117859, Press = 0.77992417214309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1693000 -9128.0521 -9128.0521 -9302.3282 -9302.3282 337.14884 337.14884 96195.519 96195.519 -2716.1568 -2716.1568 1694000 -9134.5855 -9134.5855 -9303.4832 -9303.4832 326.74401 326.74401 96174.086 96174.086 1630.2358 1630.2358 Loop time of 19.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.795 | 18.795 | 18.795 | 0.0 | 98.81 Neigh | 0.013291 | 0.013291 | 0.013291 | 0.0 | 0.07 Comm | 0.042604 | 0.042604 | 0.042604 | 0.0 | 0.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544866 ave 544866 max 544866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544866 Ave neighs/atom = 136.216 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139204588086, Press = 0.758695077475725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1694000 -9134.5855 -9134.5855 -9303.4832 -9303.4832 326.74401 326.74401 96174.086 96174.086 1630.2358 1630.2358 1695000 -9130.7392 -9130.7392 -9304.7005 -9304.7005 336.53991 336.53991 96183.049 96183.049 -1373.5522 -1373.5522 Loop time of 18.9776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.272 hours/ns, 52.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.765 | 18.765 | 18.765 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544828 ave 544828 max 544828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544828 Ave neighs/atom = 136.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139492461908, Press = 0.757548119405139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1695000 -9130.7392 -9130.7392 -9304.7005 -9304.7005 336.53991 336.53991 96183.049 96183.049 -1373.5522 -1373.5522 1696000 -9137.9941 -9137.9941 -9304.8899 -9304.8899 322.87131 322.87131 96150.168 96150.168 -2713.1528 -2713.1528 Loop time of 18.2009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.747 ns/day, 5.056 hours/ns, 54.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041971 | 0.041971 | 0.041971 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.82 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544712 ave 544712 max 544712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544712 Ave neighs/atom = 136.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139892256569, Press = 0.777026200873466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1696000 -9137.9941 -9137.9941 -9304.8899 -9304.8899 322.87131 322.87131 96150.168 96150.168 -2713.1528 -2713.1528 1697000 -9127.1004 -9127.1004 -9300.7495 -9300.7495 335.93599 335.93599 96112.059 96112.059 -209.74232 -209.74232 Loop time of 18.763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.551 | 18.551 | 18.551 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042277 | 0.042277 | 0.042277 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544822 ave 544822 max 544822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544822 Ave neighs/atom = 136.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139670261784, Press = 0.762238282747069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1697000 -9127.1004 -9127.1004 -9300.7495 -9300.7495 335.93599 335.93599 96112.059 96112.059 -209.74232 -209.74232 1698000 -9131.0379 -9131.0379 -9303.8117 -9303.8117 334.24276 334.24276 96079.93 96079.93 836.24704 836.24704 Loop time of 17.9604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.753 | 17.753 | 17.753 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041487 | 0.041487 | 0.041487 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.82 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545152 ave 545152 max 545152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545152 Ave neighs/atom = 136.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139842650292, Press = 0.767858203284986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1698000 -9131.0379 -9131.0379 -9303.8117 -9303.8117 334.24276 334.24276 96079.93 96079.93 836.24704 836.24704 1699000 -9132.6348 -9132.6348 -9304.2873 -9304.2873 332.07339 332.07339 96192.543 96192.543 1116.9111 1116.9111 Loop time of 18.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.332 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 98.77 Neigh | 0.013187 | 0.013187 | 0.013187 | 0.0 | 0.07 Comm | 0.041666 | 0.041666 | 0.041666 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544920 ave 544920 max 544920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544920 Ave neighs/atom = 136.23 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139648280232, Press = 0.748670658122841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1699000 -9132.6348 -9132.6348 -9304.2873 -9304.2873 332.07339 332.07339 96192.543 96192.543 1116.9111 1116.9111 1700000 -9130.8569 -9130.8569 -9304.6492 -9304.6492 336.21299 336.21299 96144.5 96144.5 518.80934 518.80934 Loop time of 18.0305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.822 | 17.822 | 17.822 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041533 | 0.041533 | 0.041533 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.82 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544842 ave 544842 max 544842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544842 Ave neighs/atom = 136.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138562829582, Press = 0.762831513421267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1700000 -9130.8569 -9130.8569 -9304.6492 -9304.6492 336.21299 336.21299 96144.5 96144.5 518.80934 518.80934 1701000 -9135.01 -9135.01 -9305.1497 -9305.1497 329.14674 329.14674 96141.985 96141.985 -701.90516 -701.90516 Loop time of 18.4906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.082 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.28 | 18.28 | 18.28 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04217 | 0.04217 | 0.04217 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545038 ave 545038 max 545038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545038 Ave neighs/atom = 136.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138593265887, Press = 0.771797649283789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1701000 -9135.01 -9135.01 -9305.1497 -9305.1497 329.14674 329.14674 96141.985 96141.985 -701.90516 -701.90516 1702000 -9129.576 -9129.576 -9304.3968 -9304.3968 338.20258 338.20258 96208.236 96208.236 -5556.0261 -5556.0261 Loop time of 18.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.047 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041653 | 0.041653 | 0.041653 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.82 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6940 ave 6940 max 6940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545002 ave 545002 max 545002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545002 Ave neighs/atom = 136.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139596396219, Press = 0.75697499688888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1702000 -9129.576 -9129.576 -9304.3968 -9304.3968 338.20258 338.20258 96208.236 96208.236 -5556.0261 -5556.0261 1703000 -9134.6544 -9134.6544 -9305.1422 -9305.1422 329.8202 329.8202 96190.848 96190.848 -573.45523 -573.45523 Loop time of 17.6617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.455 | 17.455 | 17.455 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041231 | 0.041231 | 0.041231 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.83 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544592 ave 544592 max 544592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544592 Ave neighs/atom = 136.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140261391566, Press = 0.761664274651709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1703000 -9134.6544 -9134.6544 -9305.1422 -9305.1422 329.8202 329.8202 96190.848 96190.848 -573.45523 -573.45523 1704000 -9132.2503 -9132.2503 -9303.2803 -9303.2803 330.86918 330.86918 96221.205 96221.205 -1233.1936 -1233.1936 Loop time of 18.7502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.525 | 18.525 | 18.525 | 0.0 | 98.80 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.07 Comm | 0.042503 | 0.042503 | 0.042503 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544950 ave 544950 max 544950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544950 Ave neighs/atom = 136.238 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140393836094, Press = 0.768905012992967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1704000 -9132.2503 -9132.2503 -9303.2803 -9303.2803 330.86918 330.86918 96221.205 96221.205 -1233.1936 -1233.1936 1705000 -9132.2355 -9132.2355 -9304.2651 -9304.2651 332.80292 332.80292 96196.336 96196.336 -175.1098 -175.1098 Loop time of 18.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.01 | 18.01 | 18.01 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041584 | 0.041584 | 0.041584 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.82 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544322 ave 544322 max 544322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544322 Ave neighs/atom = 136.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139505588738, Press = 0.762228279827402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1705000 -9132.2355 -9132.2355 -9304.2651 -9304.2651 332.80292 332.80292 96196.336 96196.336 -175.1098 -175.1098 1706000 -9131.5552 -9131.5552 -9301.8162 -9301.8162 329.38147 329.38147 96147.319 96147.319 2695.5492 2695.5492 Loop time of 17.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.711 | 17.711 | 17.711 | 0.0 | 98.74 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.10 Comm | 0.041765 | 0.041765 | 0.041765 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.83 Other | | 0.01811 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544858 ave 544858 max 544858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544858 Ave neighs/atom = 136.214 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139072162533, Press = 0.774029653976138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1706000 -9131.5552 -9131.5552 -9301.8162 -9301.8162 329.38147 329.38147 96147.319 96147.319 2695.5492 2695.5492 1707000 -9130.3402 -9130.3402 -9304.8624 -9304.8624 337.62508 337.62508 96252.043 96252.043 -959.21026 -959.21026 Loop time of 18.3894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042215 | 0.042215 | 0.042215 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544970 ave 544970 max 544970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544970 Ave neighs/atom = 136.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138126519035, Press = 0.784111985667956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1707000 -9130.3402 -9130.3402 -9304.8624 -9304.8624 337.62508 337.62508 96252.043 96252.043 -959.21026 -959.21026 1708000 -9136.093 -9136.093 -9308.0082 -9308.0082 332.58157 332.58157 96194.27 96194.27 -513.05361 -513.05361 Loop time of 18.6842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042222 | 0.042222 | 0.042222 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544428 ave 544428 max 544428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544428 Ave neighs/atom = 136.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138309986989, Press = 0.746342960406489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1708000 -9136.093 -9136.093 -9308.0082 -9308.0082 332.58157 332.58157 96194.27 96194.27 -513.05361 -513.05361 1709000 -9126.2985 -9126.2985 -9301.9376 -9301.9376 339.7858 339.7858 96203.634 96203.634 710.56386 710.56386 Loop time of 18.8229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.611 | 18.611 | 18.611 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042181 | 0.042181 | 0.042181 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544680 ave 544680 max 544680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544680 Ave neighs/atom = 136.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139238406149, Press = 0.774522228151302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1709000 -9126.2985 -9126.2985 -9301.9376 -9301.9376 339.7858 339.7858 96203.634 96203.634 710.56386 710.56386 1710000 -9128.3133 -9128.3133 -9305.7879 -9305.7879 343.33664 343.33664 96225.973 96225.973 1446.1226 1446.1226 Loop time of 18.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.424 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.164 | 18.164 | 18.164 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041941 | 0.041941 | 0.041941 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.81 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544590 ave 544590 max 544590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544590 Ave neighs/atom = 136.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139925908179, Press = 0.792848816266535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1710000 -9128.3133 -9128.3133 -9305.7879 -9305.7879 343.33664 343.33664 96225.973 96225.973 1446.1226 1446.1226 1711000 -9129.4661 -9129.4661 -9301.7096 -9301.7096 333.21664 333.21664 96304.859 96304.859 -2625.268 -2625.268 Loop time of 18.518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042075 | 0.042075 | 0.042075 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544626 ave 544626 max 544626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544626 Ave neighs/atom = 136.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139618317968, Press = 0.74612324765341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1711000 -9129.4661 -9129.4661 -9301.7096 -9301.7096 333.21664 333.21664 96304.859 96304.859 -2625.268 -2625.268 1712000 -9136.8365 -9136.8365 -9305.1208 -9305.1208 325.55753 325.55753 96156.186 96156.186 1499.1313 1499.1313 Loop time of 18.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.5 | 18.5 | 18.5 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041937 | 0.041937 | 0.041937 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543964 ave 543964 max 543964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543964 Ave neighs/atom = 135.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140202220859, Press = 0.767573273207315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1712000 -9136.8365 -9136.8365 -9305.1208 -9305.1208 325.55753 325.55753 96156.186 96156.186 1499.1313 1499.1313 1713000 -9133.9996 -9133.9996 -9304.5464 -9304.5464 329.93437 329.93437 96139.367 96139.367 -1451.7225 -1451.7225 Loop time of 18.1033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.773 ns/day, 5.029 hours/ns, 55.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.894 | 17.894 | 17.894 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545274 ave 545274 max 545274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545274 Ave neighs/atom = 136.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140257303374, Press = 0.758116282017998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1713000 -9133.9996 -9133.9996 -9304.5464 -9304.5464 329.93437 329.93437 96139.367 96139.367 -1451.7225 -1451.7225 1714000 -9132.6704 -9132.6704 -9305.0485 -9305.0485 333.47722 333.47722 96273.463 96273.463 -2869.883 -2869.883 Loop time of 18.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.029 hours/ns, 55.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.896 | 17.896 | 17.896 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041948 | 0.041948 | 0.041948 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545046 ave 545046 max 545046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545046 Ave neighs/atom = 136.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139073686687, Press = 0.770266649339119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1714000 -9132.6704 -9132.6704 -9305.0485 -9305.0485 333.47722 333.47722 96273.463 96273.463 -2869.883 -2869.883 1715000 -9139.2244 -9139.2244 -9309.1333 -9309.1333 328.70035 328.70035 96173.394 96173.394 -1164.1646 -1164.1646 Loop time of 18.4561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.245 | 18.245 | 18.245 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544404 ave 544404 max 544404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544404 Ave neighs/atom = 136.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138340464385, Press = 0.765728869707169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1715000 -9139.2244 -9139.2244 -9309.1333 -9309.1333 328.70035 328.70035 96173.394 96173.394 -1164.1646 -1164.1646 1716000 -9129.9439 -9129.9439 -9303.5147 -9303.5147 335.78451 335.78451 96074.805 96074.805 2881.1305 2881.1305 Loop time of 18.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.190 hours/ns, 53.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.457 | 18.457 | 18.457 | 0.0 | 98.79 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.07 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544828 ave 544828 max 544828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544828 Ave neighs/atom = 136.207 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137442364054, Press = 0.77600373168404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1716000 -9129.9439 -9129.9439 -9303.5147 -9303.5147 335.78451 335.78451 96074.805 96074.805 2881.1305 2881.1305 1717000 -9134.7555 -9134.7555 -9309.3597 -9309.3597 337.78375 337.78375 96226.341 96226.341 -3725.032 -3725.032 Loop time of 18.3713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 98.78 Neigh | 0.013481 | 0.013481 | 0.013481 | 0.0 | 0.07 Comm | 0.042185 | 0.042185 | 0.042185 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544414 ave 544414 max 544414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544414 Ave neighs/atom = 136.103 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137393807511, Press = 0.758122933154182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1717000 -9134.7555 -9134.7555 -9309.3597 -9309.3597 337.78375 337.78375 96226.341 96226.341 -3725.032 -3725.032 1718000 -9132.8678 -9132.8678 -9305.5352 -9305.5352 334.03682 334.03682 96236.118 96236.118 11.889552 11.889552 Loop time of 17.4418 on 1 procs for 1000 steps with 4000 atoms Performance: 4.954 ns/day, 4.845 hours/ns, 57.334 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.236 | 17.236 | 17.236 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041195 | 0.041195 | 0.041195 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.84 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544754 ave 544754 max 544754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544754 Ave neighs/atom = 136.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137223654897, Press = 0.761659372732208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1718000 -9132.8678 -9132.8678 -9305.5352 -9305.5352 334.03682 334.03682 96236.118 96236.118 11.889552 11.889552 1719000 -9136.6813 -9136.6813 -9308.3236 -9308.3236 332.05363 332.05363 96301.585 96301.585 -1796.8403 -1796.8403 Loop time of 17.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.675 | 17.675 | 17.675 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041199 | 0.041199 | 0.041199 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.82 Other | | 0.01816 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544416 ave 544416 max 544416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544416 Ave neighs/atom = 136.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137798958241, Press = 0.756228051751256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1719000 -9136.6813 -9136.6813 -9308.3236 -9308.3236 332.05363 332.05363 96301.585 96301.585 -1796.8403 -1796.8403 1720000 -9131.6159 -9131.6159 -9302.7303 -9302.7303 331.03235 331.03235 96283.026 96283.026 2868.1005 2868.1005 Loop time of 18.9166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.704 | 18.704 | 18.704 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042507 | 0.042507 | 0.042507 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544216 ave 544216 max 544216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544216 Ave neighs/atom = 136.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137389254325, Press = 0.774248868273311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1720000 -9131.6159 -9131.6159 -9302.7303 -9302.7303 331.03235 331.03235 96283.026 96283.026 2868.1005 2868.1005 1721000 -9133.4269 -9133.4269 -9304.5481 -9304.5481 331.04555 331.04555 96291.051 96291.051 -3354.5492 -3354.5492 Loop time of 18.0944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.886 | 17.886 | 17.886 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041707 | 0.041707 | 0.041707 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.82 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544202 ave 544202 max 544202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544202 Ave neighs/atom = 136.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136624903151, Press = 0.770555797756513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1721000 -9133.4269 -9133.4269 -9304.5481 -9304.5481 331.04555 331.04555 96291.051 96291.051 -3354.5492 -3354.5492 1722000 -9140.3826 -9140.3826 -9311.526 -9311.526 331.08849 331.08849 96325.635 96325.635 -2232.9893 -2232.9893 Loop time of 18.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.128 | 18.128 | 18.128 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042134 | 0.042134 | 0.042134 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544256 ave 544256 max 544256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544256 Ave neighs/atom = 136.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.135720568759, Press = 0.738423757205768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1722000 -9140.3826 -9140.3826 -9311.526 -9311.526 331.08849 331.08849 96325.635 96325.635 -2232.9893 -2232.9893 1723000 -9132.4002 -9132.4002 -9306.4459 -9306.4459 336.70323 336.70323 96262.06 96262.06 2440.2861 2440.2861 Loop time of 18.0201 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.006 hours/ns, 55.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.812 | 17.812 | 17.812 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041734 | 0.041734 | 0.041734 | 0.0 | 0.23 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543740 ave 543740 max 543740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543740 Ave neighs/atom = 135.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134967463175, Press = 0.772192522995032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1723000 -9132.4002 -9132.4002 -9306.4459 -9306.4459 336.70323 336.70323 96262.06 96262.06 2440.2861 2440.2861 1724000 -9141.8057 -9141.8057 -9308.9203 -9308.9203 323.29466 323.29466 96247.568 96247.568 -2453.7001 -2453.7001 Loop time of 17.6153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.41 | 17.41 | 17.41 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040838 | 0.040838 | 0.040838 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.83 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6938 ave 6938 max 6938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544318 ave 544318 max 544318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544318 Ave neighs/atom = 136.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134285618455, Press = 0.753844252844114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1724000 -9141.8057 -9141.8057 -9308.9203 -9308.9203 323.29466 323.29466 96247.568 96247.568 -2453.7001 -2453.7001 1725000 -9132.963 -9132.963 -9305.6366 -9305.6366 334.0488 334.0488 96284.525 96284.525 -3035.2586 -3035.2586 Loop time of 17.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.903 ns/day, 4.895 hours/ns, 56.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04123 | 0.04123 | 0.04123 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.84 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544544 ave 544544 max 544544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544544 Ave neighs/atom = 136.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133885130221, Press = 0.752318509229464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1725000 -9132.963 -9132.963 -9305.6366 -9305.6366 334.0488 334.0488 96284.525 96284.525 -3035.2586 -3035.2586 1726000 -9139.537 -9139.537 -9305.4882 -9305.4882 321.04389 321.04389 96264.587 96264.587 -632.68431 -632.68431 Loop time of 18.335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.125 | 18.125 | 18.125 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041917 | 0.041917 | 0.041917 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.82 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544268 ave 544268 max 544268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544268 Ave neighs/atom = 136.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132441764691, Press = 0.743364655587688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1726000 -9139.537 -9139.537 -9305.4882 -9305.4882 321.04389 321.04389 96264.587 96264.587 -632.68431 -632.68431 1727000 -9132.3148 -9132.3148 -9302.6117 -9302.6117 329.45095 329.45095 96247.765 96247.765 1704.1819 1704.1819 Loop time of 18.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 98.79 Neigh | 0.013151 | 0.013151 | 0.013151 | 0.0 | 0.07 Comm | 0.042091 | 0.042091 | 0.042091 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544168 ave 544168 max 544168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544168 Ave neighs/atom = 136.042 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132304969158, Press = 0.765440615924378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1727000 -9132.3148 -9132.3148 -9302.6117 -9302.6117 329.45095 329.45095 96247.765 96247.765 1704.1819 1704.1819 1728000 -9134.8947 -9134.8947 -9308.6746 -9308.6746 336.18901 336.18901 96235.781 96235.781 2166.7525 2166.7525 Loop time of 19.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 98.80 Neigh | 0.01832 | 0.01832 | 0.01832 | 0.0 | 0.09 Comm | 0.043497 | 0.043497 | 0.043497 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543944 ave 543944 max 543944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543944 Ave neighs/atom = 135.986 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131542719293, Press = 0.740743010286121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1728000 -9134.8947 -9134.8947 -9308.6746 -9308.6746 336.18901 336.18901 96235.781 96235.781 2166.7525 2166.7525 1729000 -9133.4198 -9133.4198 -9303.9488 -9303.9488 329.89981 329.89981 96216.976 96216.976 1817.8705 1817.8705 Loop time of 17.519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 98.72 Neigh | 0.01849 | 0.01849 | 0.01849 | 0.0 | 0.11 Comm | 0.041003 | 0.041003 | 0.041003 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.84 Other | | 0.01795 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544278 ave 544278 max 544278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544278 Ave neighs/atom = 136.07 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131411372737, Press = 0.764335928689073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1729000 -9133.4198 -9133.4198 -9303.9488 -9303.9488 329.89981 329.89981 96216.976 96216.976 1817.8705 1817.8705 1730000 -9136.7114 -9136.7114 -9309.3421 -9309.3421 333.9658 333.9658 96184.051 96184.051 2461.1554 2461.1554 Loop time of 17.8838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.677 | 17.677 | 17.677 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041584 | 0.041584 | 0.041584 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.82 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544814 ave 544814 max 544814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544814 Ave neighs/atom = 136.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130787536282, Press = 0.754362760223851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1730000 -9136.7114 -9136.7114 -9309.3421 -9309.3421 333.9658 333.9658 96184.051 96184.051 2461.1554 2461.1554 1731000 -9133.211 -9133.211 -9305.6113 -9305.6113 333.52005 333.52005 96205.237 96205.237 2359.9578 2359.9578 Loop time of 17.9519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.744 | 17.744 | 17.744 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041555 | 0.041555 | 0.041555 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544728 ave 544728 max 544728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544728 Ave neighs/atom = 136.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13103311402, Press = 0.761621481434303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1731000 -9133.211 -9133.211 -9305.6113 -9305.6113 333.52005 333.52005 96205.237 96205.237 2359.9578 2359.9578 1732000 -9133.0099 -9133.0099 -9308.4756 -9308.4756 339.45021 339.45021 96275.553 96275.553 -668.95835 -668.95835 Loop time of 19.0575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.844 | 18.844 | 18.844 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04254 | 0.04254 | 0.04254 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544824 ave 544824 max 544824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544824 Ave neighs/atom = 136.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130981480131, Press = 0.757167725307104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1732000 -9133.0099 -9133.0099 -9308.4756 -9308.4756 339.45021 339.45021 96275.553 96275.553 -668.95835 -668.95835 1733000 -9130.7446 -9130.7446 -9304.7592 -9304.7592 336.64294 336.64294 96306.328 96306.328 -1313.1842 -1313.1842 Loop time of 19.1672 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.954 | 18.954 | 18.954 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042458 | 0.042458 | 0.042458 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543986 ave 543986 max 543986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543986 Ave neighs/atom = 135.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130652244484, Press = 0.752184368769069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1733000 -9130.7446 -9130.7446 -9304.7592 -9304.7592 336.64294 336.64294 96306.328 96306.328 -1313.1842 -1313.1842 1734000 -9137.9432 -9137.9432 -9308.3633 -9308.3633 329.68923 329.68923 96283.433 96283.433 -626.15108 -626.15108 Loop time of 18.4082 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.185 | 18.185 | 18.185 | 0.0 | 98.79 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 0.07 Comm | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544762 ave 544762 max 544762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544762 Ave neighs/atom = 136.19 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129788577024, Press = 0.747205366631426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1734000 -9137.9432 -9137.9432 -9308.3633 -9308.3633 329.68923 329.68923 96283.433 96283.433 -626.15108 -626.15108 1735000 -9136.5 -9136.5 -9307.3075 -9307.3075 330.4388 330.4388 96262.512 96262.512 103.17011 103.17011 Loop time of 17.9634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.669 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.755 | 17.755 | 17.755 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.83 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544004 ave 544004 max 544004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544004 Ave neighs/atom = 136.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129656504917, Press = 0.749068772866158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1735000 -9136.5 -9136.5 -9307.3075 -9307.3075 330.4388 330.4388 96262.512 96262.512 103.17011 103.17011 1736000 -9129.3456 -9129.3456 -9306.4836 -9306.4836 342.68539 342.68539 96257.746 96257.746 1048.6414 1048.6414 Loop time of 18.6947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042511 | 0.042511 | 0.042511 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544540 ave 544540 max 544540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544540 Ave neighs/atom = 136.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130275673497, Press = 0.757787328908876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1736000 -9129.3456 -9129.3456 -9306.4836 -9306.4836 342.68539 342.68539 96257.746 96257.746 1048.6414 1048.6414 1737000 -9137.2317 -9137.2317 -9306.2633 -9306.2633 327.00312 327.00312 96274.634 96274.634 -2067.6882 -2067.6882 Loop time of 18.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 18.365 | 18.365 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042307 | 0.042307 | 0.042307 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544312 ave 544312 max 544312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544312 Ave neighs/atom = 136.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130349716944, Press = 0.752161515159365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1737000 -9137.2317 -9137.2317 -9306.2633 -9306.2633 327.00312 327.00312 96274.634 96274.634 -2067.6882 -2067.6882 1738000 -9131.2498 -9131.2498 -9306.6658 -9306.6658 339.35409 339.35409 96292.756 96292.756 825.29122 825.29122 Loop time of 18.3429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042074 | 0.042074 | 0.042074 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544104 ave 544104 max 544104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544104 Ave neighs/atom = 136.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130781528981, Press = 0.758602736596152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1738000 -9131.2498 -9131.2498 -9306.6658 -9306.6658 339.35409 339.35409 96292.756 96292.756 825.29122 825.29122 1739000 -9131.4248 -9131.4248 -9305.2033 -9305.2033 336.18618 336.18618 96259.042 96259.042 296.48711 296.48711 Loop time of 18.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.104 | 18.104 | 18.104 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042111 | 0.042111 | 0.042111 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544178 ave 544178 max 544178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544178 Ave neighs/atom = 136.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130921532087, Press = 0.756479797504346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1739000 -9131.4248 -9131.4248 -9305.2033 -9305.2033 336.18618 336.18618 96259.042 96259.042 296.48711 296.48711 1740000 -9132.4064 -9132.4064 -9305.0767 -9305.0767 334.04252 334.04252 96254.842 96254.842 162.74307 162.74307 Loop time of 19.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.81 Neigh | 0.013145 | 0.013145 | 0.013145 | 0.0 | 0.07 Comm | 0.043149 | 0.043149 | 0.043149 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545066 ave 545066 max 545066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545066 Ave neighs/atom = 136.267 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131627956493, Press = 0.764729406483775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1740000 -9132.4064 -9132.4064 -9305.0767 -9305.0767 334.04252 334.04252 96254.842 96254.842 162.74307 162.74307 1741000 -9133.4349 -9133.4349 -9305.4973 -9305.4973 332.86634 332.86634 96251.026 96251.026 -2261.6539 -2261.6539 Loop time of 18.8477 on 1 procs for 1000 steps with 4000 atoms Performance: 4.584 ns/day, 5.235 hours/ns, 53.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042812 | 0.042812 | 0.042812 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544328 ave 544328 max 544328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544328 Ave neighs/atom = 136.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131515338501, Press = 0.747178711635079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1741000 -9133.4349 -9133.4349 -9305.4973 -9305.4973 332.86634 332.86634 96251.026 96251.026 -2261.6539 -2261.6539 1742000 -9132.8859 -9132.8859 -9303.9855 -9303.9855 331.00378 331.00378 96266.669 96266.669 -1571.5831 -1571.5831 Loop time of 18.1618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.952 | 17.952 | 17.952 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042063 | 0.042063 | 0.042063 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544290 ave 544290 max 544290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544290 Ave neighs/atom = 136.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130990803032, Press = 0.748098716763376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1742000 -9132.8859 -9132.8859 -9303.9855 -9303.9855 331.00378 331.00378 96266.669 96266.669 -1571.5831 -1571.5831 1743000 -9133.5608 -9133.5608 -9304.3698 -9304.3698 330.44157 330.44157 96200.221 96200.221 2452.177 2452.177 Loop time of 18.7426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042585 | 0.042585 | 0.042585 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6976 ave 6976 max 6976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544146 ave 544146 max 544146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544146 Ave neighs/atom = 136.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130548692259, Press = 0.776059729029788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1743000 -9133.5608 -9133.5608 -9304.3698 -9304.3698 330.44157 330.44157 96200.221 96200.221 2452.177 2452.177 1744000 -9135.6397 -9135.6397 -9306.2899 -9306.2899 330.13436 330.13436 96212.439 96212.439 1623.2346 1623.2346 Loop time of 18.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.772 | 18.772 | 18.772 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042318 | 0.042318 | 0.042318 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544970 ave 544970 max 544970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544970 Ave neighs/atom = 136.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129138643172, Press = 0.747615634402918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1744000 -9135.6397 -9135.6397 -9306.2899 -9306.2899 330.13436 330.13436 96212.439 96212.439 1623.2346 1623.2346 1745000 -9135.9018 -9135.9018 -9304.3144 -9304.3144 325.8056 325.8056 96301.567 96301.567 -1896.3557 -1896.3557 Loop time of 18.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.722 ns/day, 5.082 hours/ns, 54.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041922 | 0.041922 | 0.041922 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.82 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544474 ave 544474 max 544474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544474 Ave neighs/atom = 136.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128727806454, Press = 0.732093524005295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1745000 -9135.9018 -9135.9018 -9304.3144 -9304.3144 325.8056 325.8056 96301.567 96301.567 -1896.3557 -1896.3557 1746000 -9128.0649 -9128.0649 -9306.122 -9306.122 344.46357 344.46357 96263.841 96263.841 819.66581 819.66581 Loop time of 17.7069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.879 ns/day, 4.919 hours/ns, 56.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041009 | 0.041009 | 0.041009 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.83 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544092 ave 544092 max 544092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544092 Ave neighs/atom = 136.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128206923316, Press = 0.751404304925605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1746000 -9128.0649 -9128.0649 -9306.122 -9306.122 344.46357 344.46357 96263.841 96263.841 819.66581 819.66581 1747000 -9134.2906 -9134.2906 -9307.3865 -9307.3865 334.86586 334.86586 96328.23 96328.23 -622.1976 -622.1976 Loop time of 18.4592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.128 hours/ns, 54.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.217 | 18.217 | 18.217 | 0.0 | 98.69 Neigh | 0.031004 | 0.031004 | 0.031004 | 0.0 | 0.17 Comm | 0.042498 | 0.042498 | 0.042498 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544190 ave 544190 max 544190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544190 Ave neighs/atom = 136.048 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128539567355, Press = 0.743375478978543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1747000 -9134.2906 -9134.2906 -9307.3865 -9307.3865 334.86586 334.86586 96328.23 96328.23 -622.1976 -622.1976 1748000 -9131.1028 -9131.1028 -9304.9427 -9304.9427 336.30503 336.30503 96294.636 96294.636 -1100.1471 -1100.1471 Loop time of 17.7193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.876 ns/day, 4.922 hours/ns, 56.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.512 | 17.512 | 17.512 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041421 | 0.041421 | 0.041421 | 0.0 | 0.23 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.83 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543776 ave 543776 max 543776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543776 Ave neighs/atom = 135.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129131819144, Press = 0.743068722466895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1748000 -9131.1028 -9131.1028 -9304.9427 -9304.9427 336.30503 336.30503 96294.636 96294.636 -1100.1471 -1100.1471 1749000 -9132.3014 -9132.3014 -9303.6252 -9303.6252 331.4375 331.4375 96254.237 96254.237 2079.9738 2079.9738 Loop time of 19.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.985 | 18.985 | 18.985 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043016 | 0.043016 | 0.043016 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544052 ave 544052 max 544052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544052 Ave neighs/atom = 136.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128348105681, Press = 0.767115062902327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1749000 -9132.3014 -9132.3014 -9303.6252 -9303.6252 331.4375 331.4375 96254.237 96254.237 2079.9738 2079.9738 1750000 -9130.5355 -9130.5355 -9301.6173 -9301.6173 330.96937 330.96937 96278.566 96278.566 2580.033 2580.033 Loop time of 18.3394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.094 hours/ns, 54.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.13 | 18.13 | 18.13 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041732 | 0.041732 | 0.041732 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544308 ave 544308 max 544308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544308 Ave neighs/atom = 136.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127933411373, Press = 0.769130902283403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1750000 -9130.5355 -9130.5355 -9301.6173 -9301.6173 330.96937 330.96937 96278.566 96278.566 2580.033 2580.033 1751000 -9137.5929 -9137.5929 -9306.9655 -9306.9655 327.66271 327.66271 96267.806 96267.806 359.50968 359.50968 Loop time of 18.0645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.856 | 17.856 | 17.856 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041837 | 0.041837 | 0.041837 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544168 ave 544168 max 544168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544168 Ave neighs/atom = 136.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127279869688, Press = 0.75508376449645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1751000 -9137.5929 -9137.5929 -9306.9655 -9306.9655 327.66271 327.66271 96267.806 96267.806 359.50968 359.50968 1752000 -9134.3715 -9134.3715 -9308.0126 -9308.0126 335.92042 335.92042 96347.929 96347.929 2414.6466 2414.6466 Loop time of 18.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 98.78 Neigh | 0.013128 | 0.013128 | 0.013128 | 0.0 | 0.07 Comm | 0.042016 | 0.042016 | 0.042016 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544110 ave 544110 max 544110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544110 Ave neighs/atom = 136.028 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127095997258, Press = 0.741979512576348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1752000 -9134.3715 -9134.3715 -9308.0126 -9308.0126 335.92042 335.92042 96347.929 96347.929 2414.6466 2414.6466 1753000 -9131.272 -9131.272 -9305.8512 -9305.8512 337.73533 337.73533 96333.475 96333.475 -538.72496 -538.72496 Loop time of 18.2319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041698 | 0.041698 | 0.041698 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543704 ave 543704 max 543704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543704 Ave neighs/atom = 135.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.126993315263, Press = 0.74459622662021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1753000 -9131.272 -9131.272 -9305.8512 -9305.8512 337.73533 337.73533 96333.475 96333.475 -538.72496 -538.72496 1754000 -9133.3796 -9133.3796 -9306.4236 -9306.4236 334.76536 334.76536 96380.32 96380.32 -859.80424 -859.80424 Loop time of 18.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.065 hours/ns, 54.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543798 ave 543798 max 543798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543798 Ave neighs/atom = 135.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.126719870248, Press = 0.763946073550064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1754000 -9133.3796 -9133.3796 -9306.4236 -9306.4236 334.76536 334.76536 96380.32 96380.32 -859.80424 -859.80424 1755000 -9130.1079 -9130.1079 -9305.9467 -9305.9467 340.17215 340.17215 96337.828 96337.828 -74.351951 -74.351951 Loop time of 18.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543880 ave 543880 max 543880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543880 Ave neighs/atom = 135.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.126585849897, Press = 0.752732967419078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1755000 -9130.1079 -9130.1079 -9305.9467 -9305.9467 340.17215 340.17215 96337.828 96337.828 -74.351951 -74.351951 1756000 -9135.41 -9135.41 -9309.9998 -9309.9998 337.75597 337.75597 96416.207 96416.207 -3644.8232 -3644.8232 Loop time of 19.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.80 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543984 ave 543984 max 543984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543984 Ave neighs/atom = 135.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127017628413, Press = 0.720206120783304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1756000 -9135.41 -9135.41 -9309.9998 -9309.9998 337.75597 337.75597 96416.207 96416.207 -3644.8232 -3644.8232 1757000 -9132.3268 -9132.3268 -9302.1244 -9302.1244 328.48498 328.48498 96338.38 96338.38 -407.12295 -407.12295 Loop time of 17.5465 on 1 procs for 1000 steps with 4000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.34 | 17.34 | 17.34 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04111 | 0.04111 | 0.04111 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.84 Other | | 0.018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543622 ave 543622 max 543622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543622 Ave neighs/atom = 135.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127218213273, Press = 0.757501924388781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1757000 -9132.3268 -9132.3268 -9302.1244 -9302.1244 328.48498 328.48498 96338.38 96338.38 -407.12295 -407.12295 1758000 -9137.0954 -9137.0954 -9306.1814 -9306.1814 327.10832 327.10832 96402.453 96402.453 -1402.63 -1402.63 Loop time of 18.4551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.245 | 18.245 | 18.245 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042124 | 0.042124 | 0.042124 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543778 ave 543778 max 543778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543778 Ave neighs/atom = 135.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127432015353, Press = 0.731840559777637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1758000 -9137.0954 -9137.0954 -9306.1814 -9306.1814 327.10832 327.10832 96402.453 96402.453 -1402.63 -1402.63 1759000 -9130.1495 -9130.1495 -9304.293 -9304.293 336.89245 336.89245 96302.501 96302.501 -1363.5999 -1363.5999 Loop time of 18.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.269 | 18.269 | 18.269 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042293 | 0.042293 | 0.042293 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543448 ave 543448 max 543448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543448 Ave neighs/atom = 135.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127791224616, Press = 0.746328562414011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1759000 -9130.1495 -9130.1495 -9304.293 -9304.293 336.89245 336.89245 96302.501 96302.501 -1363.5999 -1363.5999 1760000 -9136.8682 -9136.8682 -9306.2732 -9306.2732 327.72538 327.72538 96327.558 96327.558 909.67157 909.67157 Loop time of 17.9596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.751 | 17.751 | 17.751 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041793 | 0.041793 | 0.041793 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.83 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544110 ave 544110 max 544110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544110 Ave neighs/atom = 136.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128150766425, Press = 0.742649647079106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1760000 -9136.8682 -9136.8682 -9306.2732 -9306.2732 327.72538 327.72538 96327.558 96327.558 909.67157 909.67157 1761000 -9126.9312 -9126.9312 -9301.6678 -9301.6678 338.03979 338.03979 96327.605 96327.605 -79.00105 -79.00105 Loop time of 18.6099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.643 ns/day, 5.169 hours/ns, 53.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.398 | 18.398 | 18.398 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04233 | 0.04233 | 0.04233 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544294 ave 544294 max 544294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544294 Ave neighs/atom = 136.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128857611552, Press = 0.74574303695882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1761000 -9126.9312 -9126.9312 -9301.6678 -9301.6678 338.03979 338.03979 96327.605 96327.605 -79.00105 -79.00105 1762000 -9132.473 -9132.473 -9304.6079 -9304.6079 333.00663 333.00663 96366.973 96366.973 2122.3839 2122.3839 Loop time of 19.1066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.338 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544248 ave 544248 max 544248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544248 Ave neighs/atom = 136.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130373543387, Press = 0.756524109143642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1762000 -9132.473 -9132.473 -9304.6079 -9304.6079 333.00663 333.00663 96366.973 96366.973 2122.3839 2122.3839 1763000 -9131.8907 -9131.8907 -9304.6252 -9304.6252 334.16653 334.16653 96326.963 96326.963 -762.72357 -762.72357 Loop time of 18.6167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.406 | 18.406 | 18.406 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042152 | 0.042152 | 0.042152 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543404 ave 543404 max 543404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543404 Ave neighs/atom = 135.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12989583053, Press = 0.739252976604181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1763000 -9131.8907 -9131.8907 -9304.6252 -9304.6252 334.16653 334.16653 96326.963 96326.963 -762.72357 -762.72357 1764000 -9134.5796 -9134.5796 -9307.1384 -9307.1384 333.82671 333.82671 96255.455 96255.455 1.7827218 1.7827218 Loop time of 17.6804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 98.74 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 0.07 Comm | 0.041612 | 0.041612 | 0.041612 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.84 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543732 ave 543732 max 543732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543732 Ave neighs/atom = 135.933 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130276749919, Press = 0.738771688350586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1764000 -9134.5796 -9134.5796 -9307.1384 -9307.1384 333.82671 333.82671 96255.455 96255.455 1.7827218 1.7827218 1765000 -9134.9755 -9134.9755 -9307.0613 -9307.0613 332.91154 332.91154 96234.334 96234.334 1352.6137 1352.6137 Loop time of 19.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.79 Neigh | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.10 Comm | 0.043091 | 0.043091 | 0.043091 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543230 ave 543230 max 543230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543230 Ave neighs/atom = 135.808 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13128875873, Press = 0.754406344064267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1765000 -9134.9755 -9134.9755 -9307.0613 -9307.0613 332.91154 332.91154 96234.334 96234.334 1352.6137 1352.6137 1766000 -9130.0046 -9130.0046 -9302.336 -9302.336 333.3869 333.3869 96379.358 96379.358 1387.7264 1387.7264 Loop time of 17.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041025 | 0.041025 | 0.041025 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.83 Other | | 0.01807 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544478 ave 544478 max 544478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544478 Ave neighs/atom = 136.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131730350695, Press = 0.752243411883233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1766000 -9130.0046 -9130.0046 -9302.336 -9302.336 333.3869 333.3869 96379.358 96379.358 1387.7264 1387.7264 1767000 -9131.8406 -9131.8406 -9305.426 -9305.426 335.81274 335.81274 96355.573 96355.573 -1497.4399 -1497.4399 Loop time of 17.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 5.002 ns/day, 4.798 hours/ns, 57.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.069 | 17.069 | 17.069 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041073 | 0.041073 | 0.041073 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 0.84 Other | | 0.018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543858 ave 543858 max 543858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543858 Ave neighs/atom = 135.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131972516956, Press = 0.74357846111586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1767000 -9131.8406 -9131.8406 -9305.426 -9305.426 335.81274 335.81274 96355.573 96355.573 -1497.4399 -1497.4399 1768000 -9139.6986 -9139.6986 -9309.3582 -9309.3582 328.21803 328.21803 96309.38 96309.38 1201.2356 1201.2356 Loop time of 18.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042121 | 0.042121 | 0.042121 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543820 ave 543820 max 543820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543820 Ave neighs/atom = 135.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131262228454, Press = 0.750199644108233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1768000 -9139.6986 -9139.6986 -9309.3582 -9309.3582 328.21803 328.21803 96309.38 96309.38 1201.2356 1201.2356 1769000 -9132.3946 -9132.3946 -9305.3715 -9305.3715 334.63556 334.63556 96365.968 96365.968 -1400.4093 -1400.4093 Loop time of 18.7017 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.489 | 18.489 | 18.489 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04249 | 0.04249 | 0.04249 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544116 ave 544116 max 544116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544116 Ave neighs/atom = 136.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130389670642, Press = 0.724824243212493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1769000 -9132.3946 -9132.3946 -9305.3715 -9305.3715 334.63556 334.63556 96365.968 96365.968 -1400.4093 -1400.4093 1770000 -9143.9152 -9143.9152 -9309.152 -9309.152 319.66179 319.66179 96313.947 96313.947 1604.7172 1604.7172 Loop time of 18.0245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.801 | 17.801 | 17.801 | 0.0 | 98.76 Neigh | 0.013156 | 0.013156 | 0.013156 | 0.0 | 0.07 Comm | 0.043037 | 0.043037 | 0.043037 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.83 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543748 ave 543748 max 543748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543748 Ave neighs/atom = 135.937 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12975986805, Press = 0.756229908791777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1770000 -9143.9152 -9143.9152 -9309.152 -9309.152 319.66179 319.66179 96313.947 96313.947 1604.7172 1604.7172 1771000 -9135.8186 -9135.8186 -9310.9637 -9310.9637 338.83012 338.83012 96421.609 96421.609 -1113.7232 -1113.7232 Loop time of 18.9091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042816 | 0.042816 | 0.042816 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544282 ave 544282 max 544282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544282 Ave neighs/atom = 136.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129676839779, Press = 0.733907112895115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1771000 -9135.8186 -9135.8186 -9310.9637 -9310.9637 338.83012 338.83012 96421.609 96421.609 -1113.7232 -1113.7232 1772000 -9134.5774 -9134.5774 -9305.4399 -9305.4399 330.545 330.545 96430.364 96430.364 447.54307 447.54307 Loop time of 19.8112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.593 | 19.593 | 19.593 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043664 | 0.043664 | 0.043664 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.78 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543450 ave 543450 max 543450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543450 Ave neighs/atom = 135.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129054299291, Press = 0.727777521184451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1772000 -9134.5774 -9134.5774 -9305.4399 -9305.4399 330.545 330.545 96430.364 96430.364 447.54307 447.54307 1773000 -9144.3197 -9144.3197 -9313.0445 -9313.0445 326.40956 326.40956 96433.028 96433.028 654.50079 654.50079 Loop time of 18.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.006 hours/ns, 55.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.811 | 17.811 | 17.811 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041701 | 0.041701 | 0.041701 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.83 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543426 ave 543426 max 543426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543426 Ave neighs/atom = 135.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127928112734, Press = 0.717341455299064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1773000 -9144.3197 -9144.3197 -9313.0445 -9313.0445 326.40956 326.40956 96433.028 96433.028 654.50079 654.50079 1774000 -9136.7778 -9136.7778 -9308.1405 -9308.1405 331.51272 331.51272 96391.669 96391.669 -1400.0547 -1400.0547 Loop time of 17.8528 on 1 procs for 1000 steps with 4000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.014 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.645 | 17.645 | 17.645 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041532 | 0.041532 | 0.041532 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.83 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543598 ave 543598 max 543598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543598 Ave neighs/atom = 135.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12753192453, Press = 0.735496722004013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1774000 -9136.7778 -9136.7778 -9308.1405 -9308.1405 331.51272 331.51272 96391.669 96391.669 -1400.0547 -1400.0547 1775000 -9136.5822 -9136.5822 -9307.4847 -9307.4847 330.62241 330.62241 96228.387 96228.387 6980.561 6980.561 Loop time of 19.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.971 | 18.971 | 18.971 | 0.0 | 98.81 Neigh | 0.013199 | 0.013199 | 0.013199 | 0.0 | 0.07 Comm | 0.043427 | 0.043427 | 0.043427 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543928 ave 543928 max 543928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543928 Ave neighs/atom = 135.982 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128254342831, Press = 0.748724264627083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1775000 -9136.5822 -9136.5822 -9307.4847 -9307.4847 330.62241 330.62241 96228.387 96228.387 6980.561 6980.561 1776000 -9136.0398 -9136.0398 -9310.8321 -9310.8321 338.14748 338.14748 96358.746 96358.746 -145.21997 -145.21997 Loop time of 18.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 98.75 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.10 Comm | 0.042299 | 0.042299 | 0.042299 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6983 ave 6983 max 6983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543716 ave 543716 max 543716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543716 Ave neighs/atom = 135.929 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128245021485, Press = 0.719915108105333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1776000 -9136.0398 -9136.0398 -9310.8321 -9310.8321 338.14748 338.14748 96358.746 96358.746 -145.21997 -145.21997 1777000 -9135.5601 -9135.5601 -9307.4076 -9307.4076 332.45071 332.45071 96350.25 96350.25 527.52022 527.52022 Loop time of 17.949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.741 | 17.741 | 17.741 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041742 | 0.041742 | 0.041742 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6980 ave 6980 max 6980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543672 ave 543672 max 543672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543672 Ave neighs/atom = 135.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129310223509, Press = 0.737305716796017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1777000 -9135.5601 -9135.5601 -9307.4076 -9307.4076 332.45071 332.45071 96350.25 96350.25 527.52022 527.52022 1778000 -9132.4995 -9132.4995 -9306.0466 -9306.0466 335.73881 335.73881 96297.848 96297.848 2600.0137 2600.0137 Loop time of 18.8323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.608 | 18.608 | 18.608 | 0.0 | 98.81 Neigh | 0.012978 | 0.012978 | 0.012978 | 0.0 | 0.07 Comm | 0.042415 | 0.042415 | 0.042415 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544388 ave 544388 max 544388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544388 Ave neighs/atom = 136.097 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129638522904, Press = 0.727145275457012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1778000 -9132.4995 -9132.4995 -9306.0466 -9306.0466 335.73881 335.73881 96297.848 96297.848 2600.0137 2600.0137 1779000 -9138.0034 -9138.0034 -9308.9511 -9308.9511 330.70976 330.70976 96397.325 96397.325 2250.8612 2250.8612 Loop time of 18.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 98.75 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 0.10 Comm | 0.041581 | 0.041581 | 0.041581 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.82 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543654 ave 543654 max 543654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543654 Ave neighs/atom = 135.913 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130271029918, Press = 0.72179456078411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1779000 -9138.0034 -9138.0034 -9308.9511 -9308.9511 330.70976 330.70976 96397.325 96397.325 2250.8612 2250.8612 1780000 -9133.8276 -9133.8276 -9307.2473 -9307.2473 335.49214 335.49214 96373.691 96373.691 708.67734 708.67734 Loop time of 18.2084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.999 | 17.999 | 17.999 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041678 | 0.041678 | 0.041678 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543620 ave 543620 max 543620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543620 Ave neighs/atom = 135.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1317236344, Press = 0.727112129889636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1780000 -9133.8276 -9133.8276 -9307.2473 -9307.2473 335.49214 335.49214 96373.691 96373.691 708.67734 708.67734 1781000 -9140.9953 -9140.9953 -9313.6772 -9313.6772 334.06481 334.06481 96470.273 96470.273 -1602.0924 -1602.0924 Loop time of 18.8046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 98.80 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 0.07 Comm | 0.042382 | 0.042382 | 0.042382 | 0.0 | 0.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543768 ave 543768 max 543768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543768 Ave neighs/atom = 135.942 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132243251589, Press = 0.742543648332754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1781000 -9140.9953 -9140.9953 -9313.6772 -9313.6772 334.06481 334.06481 96470.273 96470.273 -1602.0924 -1602.0924 1782000 -9141.5623 -9141.5623 -9311.0043 -9311.0043 327.79706 327.79706 96370.246 96370.246 641.41173 641.41173 Loop time of 18.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.603 | 18.603 | 18.603 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042579 | 0.042579 | 0.042579 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543020 ave 543020 max 543020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543020 Ave neighs/atom = 135.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132231909298, Press = 0.714375812939065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1782000 -9141.5623 -9141.5623 -9311.0043 -9311.0043 327.79706 327.79706 96370.246 96370.246 641.41173 641.41173 1783000 -9138.7369 -9138.7369 -9309.2093 -9309.2093 329.79039 329.79039 96531.604 96531.604 -3584.7527 -3584.7527 Loop time of 18.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.541 | 18.541 | 18.541 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042611 | 0.042611 | 0.042611 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.81 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543770 ave 543770 max 543770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543770 Ave neighs/atom = 135.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130799824323, Press = 0.717559806118429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1783000 -9138.7369 -9138.7369 -9309.2093 -9309.2093 329.79039 329.79039 96531.604 96531.604 -3584.7527 -3584.7527 1784000 -9141.8234 -9141.8234 -9312.4445 -9312.4445 330.07807 330.07807 96514.637 96514.637 -2464.3632 -2464.3632 Loop time of 18.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.817 | 17.817 | 17.817 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04198 | 0.04198 | 0.04198 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.83 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542786 ave 542786 max 542786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542786 Ave neighs/atom = 135.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130471049394, Press = 0.717302810692735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1784000 -9141.8234 -9141.8234 -9312.4445 -9312.4445 330.07807 330.07807 96514.637 96514.637 -2464.3632 -2464.3632 1785000 -9130.6801 -9130.6801 -9307.6949 -9307.6949 342.44716 342.44716 96359.517 96359.517 652.30571 652.30571 Loop time of 18.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.551 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041624 | 0.041624 | 0.041624 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542758 ave 542758 max 542758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542758 Ave neighs/atom = 135.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130919203903, Press = 0.715002878159077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1785000 -9130.6801 -9130.6801 -9307.6949 -9307.6949 342.44716 342.44716 96359.517 96359.517 652.30571 652.30571 1786000 -9138.6118 -9138.6118 -9310.6213 -9310.6213 332.76401 332.76401 96340.024 96340.024 1607.0087 1607.0087 Loop time of 19.5399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.428 hours/ns, 51.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.321 | 19.321 | 19.321 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.79 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543894 ave 543894 max 543894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543894 Ave neighs/atom = 135.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132122339441, Press = 0.724570620417384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1786000 -9138.6118 -9138.6118 -9310.6213 -9310.6213 332.76401 332.76401 96340.024 96340.024 1607.0087 1607.0087 1787000 -9130.1851 -9130.1851 -9306.8261 -9306.8261 341.72397 341.72397 96399.972 96399.972 874.26817 874.26817 Loop time of 18.2908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.068 | 18.068 | 18.068 | 0.0 | 98.78 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 0.07 Comm | 0.041842 | 0.041842 | 0.041842 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543944 ave 543944 max 543944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543944 Ave neighs/atom = 135.986 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132952914333, Press = 0.732542372097023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1787000 -9130.1851 -9130.1851 -9306.8261 -9306.8261 341.72397 341.72397 96399.972 96399.972 874.26817 874.26817 1788000 -9140.4376 -9140.4376 -9310.6225 -9310.6225 329.23419 329.23419 96491.152 96491.152 -3173.1889 -3173.1889 Loop time of 19.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.81 | 18.81 | 18.81 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042339 | 0.042339 | 0.042339 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543826 ave 543826 max 543826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543826 Ave neighs/atom = 135.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13391227761, Press = 0.726517377845692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1788000 -9140.4376 -9140.4376 -9310.6225 -9310.6225 329.23419 329.23419 96491.152 96491.152 -3173.1889 -3173.1889 1789000 -9134.9564 -9134.9564 -9307.43 -9307.43 333.66202 333.66202 96370.74 96370.74 2743.6771 2743.6771 Loop time of 18.1012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.892 | 17.892 | 17.892 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041778 | 0.041778 | 0.041778 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543192 ave 543192 max 543192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543192 Ave neighs/atom = 135.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134453537828, Press = 0.734543360102711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1789000 -9134.9564 -9134.9564 -9307.43 -9307.43 333.66202 333.66202 96370.74 96370.74 2743.6771 2743.6771 1790000 -9140.5618 -9140.5618 -9315.2155 -9315.2155 337.87942 337.87942 96540.574 96540.574 -2688.6184 -2688.6184 Loop time of 18.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041659 | 0.041659 | 0.041659 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543784 ave 543784 max 543784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543784 Ave neighs/atom = 135.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13335473149, Press = 0.703704627006158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1790000 -9140.5618 -9140.5618 -9315.2155 -9315.2155 337.87942 337.87942 96540.574 96540.574 -2688.6184 -2688.6184 1791000 -9140.1872 -9140.1872 -9312.8003 -9312.8003 333.93179 333.93179 96335.346 96335.346 4527.0492 4527.0492 Loop time of 17.8752 on 1 procs for 1000 steps with 4000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.944 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.667 | 17.667 | 17.667 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041393 | 0.041393 | 0.041393 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.83 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6932 ave 6932 max 6932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543162 ave 543162 max 543162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543162 Ave neighs/atom = 135.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133403521443, Press = 0.749473491954402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1791000 -9140.1872 -9140.1872 -9312.8003 -9312.8003 333.93179 333.93179 96335.346 96335.346 4527.0492 4527.0492 1792000 -9141.2636 -9141.2636 -9310.6155 -9310.6155 327.62284 327.62284 96459.256 96459.256 353.26903 353.26903 Loop time of 18.5775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 98.79 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 0.07 Comm | 0.042501 | 0.042501 | 0.042501 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.81 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543642 ave 543642 max 543642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543642 Ave neighs/atom = 135.911 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133893122641, Press = 0.749827506897148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1792000 -9141.2636 -9141.2636 -9310.6155 -9310.6155 327.62284 327.62284 96459.256 96459.256 353.26903 353.26903 1793000 -9142.4323 -9142.4323 -9309.6561 -9309.6561 323.50561 323.50561 96397.699 96397.699 861.19976 861.19976 Loop time of 18.0248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.816 | 17.816 | 17.816 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543382 ave 543382 max 543382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543382 Ave neighs/atom = 135.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134589408446, Press = 0.737215082534001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1793000 -9142.4323 -9142.4323 -9309.6561 -9309.6561 323.50561 323.50561 96397.699 96397.699 861.19976 861.19976 1794000 -9137.1722 -9137.1722 -9309.5315 -9309.5315 333.44086 333.44086 96476.135 96476.135 -1345.9354 -1345.9354 Loop time of 18.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042619 | 0.042619 | 0.042619 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543950 ave 543950 max 543950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543950 Ave neighs/atom = 135.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133718406038, Press = 0.741895670686461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1794000 -9137.1722 -9137.1722 -9309.5315 -9309.5315 333.44086 333.44086 96476.135 96476.135 -1345.9354 -1345.9354 1795000 -9140.9448 -9140.9448 -9312.1631 -9312.1631 331.23335 331.23335 96360.014 96360.014 321.73201 321.73201 Loop time of 19.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.77 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 0.10 Comm | 0.042825 | 0.042825 | 0.042825 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543730 ave 543730 max 543730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543730 Ave neighs/atom = 135.933 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133504339718, Press = 0.735365621459636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1795000 -9140.9448 -9140.9448 -9312.1631 -9312.1631 331.23335 331.23335 96360.014 96360.014 321.73201 321.73201 1796000 -9145.9878 -9145.9878 -9315.3414 -9315.3414 327.62599 327.62599 96445.572 96445.572 -2057.7429 -2057.7429 Loop time of 18.4264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.198 | 18.198 | 18.198 | 0.0 | 98.76 Neigh | 0.018356 | 0.018356 | 0.018356 | 0.0 | 0.10 Comm | 0.042313 | 0.042313 | 0.042313 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941 ave 6941 max 6941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543170 ave 543170 max 543170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543170 Ave neighs/atom = 135.792 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133191823373, Press = 0.740867361063145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1796000 -9145.9878 -9145.9878 -9315.3414 -9315.3414 327.62599 327.62599 96445.572 96445.572 -2057.7429 -2057.7429 1797000 -9136.8575 -9136.8575 -9310.1087 -9310.1087 335.16623 335.16623 96474.995 96474.995 -1929.9215 -1929.9215 Loop time of 18.3583 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.148 | 18.148 | 18.148 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042052 | 0.042052 | 0.042052 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543394 ave 543394 max 543394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543394 Ave neighs/atom = 135.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132754802438, Press = 0.712420873703846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1797000 -9136.8575 -9136.8575 -9310.1087 -9310.1087 335.16623 335.16623 96474.995 96474.995 -1929.9215 -1929.9215 1798000 -9140.4051 -9140.4051 -9312.4437 -9312.4437 332.82026 332.82026 96395.851 96395.851 1013.706 1013.706 Loop time of 18.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 98.78 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 0.07 Comm | 0.042382 | 0.042382 | 0.042382 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.81 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544156 ave 544156 max 544156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544156 Ave neighs/atom = 136.039 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132761843442, Press = 0.726491202674869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1798000 -9140.4051 -9140.4051 -9312.4437 -9312.4437 332.82026 332.82026 96395.851 96395.851 1013.706 1013.706 1799000 -9137.1574 -9137.1574 -9310.5456 -9310.5456 335.43124 335.43124 96356.662 96356.662 3572.2543 3572.2543 Loop time of 18.2851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.057 | 18.057 | 18.057 | 0.0 | 98.75 Neigh | 0.018958 | 0.018958 | 0.018958 | 0.0 | 0.10 Comm | 0.041657 | 0.041657 | 0.041657 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543394 ave 543394 max 543394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543394 Ave neighs/atom = 135.849 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132502145916, Press = 0.725293928031626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1799000 -9137.1574 -9137.1574 -9310.5456 -9310.5456 335.43124 335.43124 96356.662 96356.662 3572.2543 3572.2543 1800000 -9144.354 -9144.354 -9315.603 -9315.603 331.29277 331.29277 96472.226 96472.226 805.22939 805.22939 Loop time of 17.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.729 | 17.729 | 17.729 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04174 | 0.04174 | 0.04174 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.83 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6985 ave 6985 max 6985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544206 ave 544206 max 544206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544206 Ave neighs/atom = 136.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132167197865, Press = 0.716481737372547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1800000 -9144.354 -9144.354 -9315.603 -9315.603 331.29277 331.29277 96472.226 96472.226 805.22939 805.22939 1801000 -9143.8711 -9143.8711 -9312.7579 -9312.7579 326.72289 326.72289 96379.602 96379.602 -403.992 -403.992 Loop time of 18.783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.552 | 18.552 | 18.552 | 0.0 | 98.77 Neigh | 0.018403 | 0.018403 | 0.018403 | 0.0 | 0.10 Comm | 0.042682 | 0.042682 | 0.042682 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543440 ave 543440 max 543440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543440 Ave neighs/atom = 135.86 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131873986891, Press = 0.718751885081207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1801000 -9143.8711 -9143.8711 -9312.7579 -9312.7579 326.72289 326.72289 96379.602 96379.602 -403.992 -403.992 1802000 -9142.0739 -9142.0739 -9314.2288 -9314.2288 333.04546 333.04546 96445.156 96445.156 150.83594 150.83594 Loop time of 18.433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.222 | 18.222 | 18.222 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041916 | 0.041916 | 0.041916 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543712 ave 543712 max 543712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543712 Ave neighs/atom = 135.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130931278809, Press = 0.717369069904494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1802000 -9142.0739 -9142.0739 -9314.2288 -9314.2288 333.04546 333.04546 96445.156 96445.156 150.83594 150.83594 1803000 -9144.2133 -9144.2133 -9314.1323 -9314.1323 328.71977 328.71977 96428.213 96428.213 -22.490206 -22.490206 Loop time of 19.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543594 ave 543594 max 543594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543594 Ave neighs/atom = 135.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131859283247, Press = 0.730250213591928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1803000 -9144.2133 -9144.2133 -9314.1323 -9314.1323 328.71977 328.71977 96428.213 96428.213 -22.490206 -22.490206 1804000 -9143.0176 -9143.0176 -9313.1648 -9313.1648 329.16142 329.16142 96443.522 96443.522 1807.975 1807.975 Loop time of 18.3596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042123 | 0.042123 | 0.042123 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543644 ave 543644 max 543644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543644 Ave neighs/atom = 135.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132208713148, Press = 0.719232907397843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1804000 -9143.0176 -9143.0176 -9313.1648 -9313.1648 329.16142 329.16142 96443.522 96443.522 1807.975 1807.975 1805000 -9146.9126 -9146.9126 -9314.32 -9314.32 323.861 323.861 96473.002 96473.002 -1082.03 -1082.03 Loop time of 18.2886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.058 | 18.058 | 18.058 | 0.0 | 98.74 Neigh | 0.018974 | 0.018974 | 0.018974 | 0.0 | 0.10 Comm | 0.042027 | 0.042027 | 0.042027 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543068 ave 543068 max 543068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543068 Ave neighs/atom = 135.767 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132588211631, Press = 0.710700372590035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1805000 -9146.9126 -9146.9126 -9314.32 -9314.32 323.861 323.861 96473.002 96473.002 -1082.03 -1082.03 1806000 -9140.1417 -9140.1417 -9311.5805 -9311.5805 331.65987 331.65987 96525.733 96525.733 -353.51104 -353.51104 Loop time of 19.0065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.280 hours/ns, 52.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.71 Neigh | 0.031669 | 0.031669 | 0.031669 | 0.0 | 0.17 Comm | 0.043007 | 0.043007 | 0.043007 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542858 ave 542858 max 542858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542858 Ave neighs/atom = 135.714 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132569986938, Press = 0.702254677319786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1806000 -9140.1417 -9140.1417 -9311.5805 -9311.5805 331.65987 331.65987 96525.733 96525.733 -353.51104 -353.51104 1807000 -9147.9905 -9147.9905 -9318.7704 -9318.7704 330.38538 330.38538 96520.8 96520.8 699.93475 699.93475 Loop time of 18.797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.221 hours/ns, 53.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042519 | 0.042519 | 0.042519 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542920 ave 542920 max 542920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542920 Ave neighs/atom = 135.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131423401766, Press = 0.726096208077297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1807000 -9147.9905 -9147.9905 -9318.7704 -9318.7704 330.38538 330.38538 96520.8 96520.8 699.93475 699.93475 1808000 -9141.602 -9141.602 -9314.1253 -9314.1253 333.75802 333.75802 96493.226 96493.226 320.45876 320.45876 Loop time of 18.975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042812 | 0.042812 | 0.042812 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543156 ave 543156 max 543156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543156 Ave neighs/atom = 135.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131457675652, Press = 0.715950166481554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1808000 -9141.602 -9141.602 -9314.1253 -9314.1253 333.75802 333.75802 96493.226 96493.226 320.45876 320.45876 1809000 -9141.8814 -9141.8814 -9315.0289 -9315.0289 334.96556 334.96556 96419.245 96419.245 -1291.1017 -1291.1017 Loop time of 18.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.017 hours/ns, 55.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.854 | 17.854 | 17.854 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041642 | 0.041642 | 0.041642 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542986 ave 542986 max 542986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542986 Ave neighs/atom = 135.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130799888017, Press = 0.702395361930006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1809000 -9141.8814 -9141.8814 -9315.0289 -9315.0289 334.96556 334.96556 96419.245 96419.245 -1291.1017 -1291.1017 1810000 -9142.5951 -9142.5951 -9318.466 -9318.466 340.23416 340.23416 96487.368 96487.368 -1177.4313 -1177.4313 Loop time of 18.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.047 hours/ns, 55.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.959 | 17.959 | 17.959 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041524 | 0.041524 | 0.041524 | 0.0 | 0.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543796 ave 543796 max 543796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543796 Ave neighs/atom = 135.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130611692335, Press = 0.719721044096507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1810000 -9142.5951 -9142.5951 -9318.466 -9318.466 340.23416 340.23416 96487.368 96487.368 -1177.4313 -1177.4313 1811000 -9142.4681 -9142.4681 -9314.0485 -9314.0485 331.93385 331.93385 96512.808 96512.808 -1063.8693 -1063.8693 Loop time of 18.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.251 hours/ns, 52.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.69 | 18.69 | 18.69 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042872 | 0.042872 | 0.042872 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6947 ave 6947 max 6947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543228 ave 543228 max 543228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543228 Ave neighs/atom = 135.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130564877298, Press = 0.712276723145152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1811000 -9142.4681 -9142.4681 -9314.0485 -9314.0485 331.93385 331.93385 96512.808 96512.808 -1063.8693 -1063.8693 1812000 -9140.3267 -9140.3267 -9312.5577 -9312.5577 333.19249 333.19249 96442.234 96442.234 -233.44092 -233.44092 Loop time of 18.7316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.519 | 18.519 | 18.519 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042349 | 0.042349 | 0.042349 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.81 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543114 ave 543114 max 543114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543114 Ave neighs/atom = 135.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130171219129, Press = 0.726322926750121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1812000 -9140.3267 -9140.3267 -9312.5577 -9312.5577 333.19249 333.19249 96442.234 96442.234 -233.44092 -233.44092 1813000 -9141.8667 -9141.8667 -9313.9417 -9313.9417 332.89065 332.89065 96477.74 96477.74 1693.5614 1693.5614 Loop time of 18.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043026 | 0.043026 | 0.043026 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543826 ave 543826 max 543826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543826 Ave neighs/atom = 135.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130178756975, Press = 0.720057963710714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1813000 -9141.8667 -9141.8667 -9313.9417 -9313.9417 332.89065 332.89065 96477.74 96477.74 1693.5614 1693.5614 1814000 -9137.2005 -9137.2005 -9307.9617 -9307.9617 330.34913 330.34913 96455.795 96455.795 1321.3249 1321.3249 Loop time of 18.7336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.380 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042251 | 0.042251 | 0.042251 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543258 ave 543258 max 543258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543258 Ave neighs/atom = 135.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130637556885, Press = 0.725522914164108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1814000 -9137.2005 -9137.2005 -9307.9617 -9307.9617 330.34913 330.34913 96455.795 96455.795 1321.3249 1321.3249 1815000 -9145.6781 -9145.6781 -9314.9002 -9314.9002 327.37169 327.37169 96436.697 96436.697 2893.295 2893.295 Loop time of 19.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.107 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.976 | 18.976 | 18.976 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042897 | 0.042897 | 0.042897 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543582 ave 543582 max 543582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543582 Ave neighs/atom = 135.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13166353943, Press = 0.723430253727153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1815000 -9145.6781 -9145.6781 -9314.9002 -9314.9002 327.37169 327.37169 96436.697 96436.697 2893.295 2893.295 1816000 -9141.3082 -9141.3082 -9314.4498 -9314.4498 334.95433 334.95433 96487.542 96487.542 558.02542 558.02542 Loop time of 18.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.046 | 18.046 | 18.046 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543698 ave 543698 max 543698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543698 Ave neighs/atom = 135.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13171286603, Press = 0.732016747177269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1816000 -9141.3082 -9141.3082 -9314.4498 -9314.4498 334.95433 334.95433 96487.542 96487.542 558.02542 558.02542 1817000 -9150.8135 -9150.8135 -9320.1913 -9320.1913 327.67296 327.67296 96509.827 96509.827 570.0815 570.0815 Loop time of 18.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042438 | 0.042438 | 0.042438 | 0.0 | 0.23 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543434 ave 543434 max 543434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543434 Ave neighs/atom = 135.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131000808437, Press = 0.708157684741001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1817000 -9150.8135 -9150.8135 -9320.1913 -9320.1913 327.67296 327.67296 96509.827 96509.827 570.0815 570.0815 1818000 -9139.0979 -9139.0979 -9314.4239 -9314.4239 339.18004 339.18004 96423.902 96423.902 -1582.6367 -1582.6367 Loop time of 18.3823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 98.75 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 0.10 Comm | 0.042444 | 0.042444 | 0.042444 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543514 ave 543514 max 543514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543514 Ave neighs/atom = 135.879 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130601572561, Press = 0.720540516503086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1818000 -9139.0979 -9139.0979 -9314.4239 -9314.4239 339.18004 339.18004 96423.902 96423.902 -1582.6367 -1582.6367 1819000 -9144.4061 -9144.4061 -9316.5024 -9316.5024 332.93181 332.93181 96415.981 96415.981 1758.7121 1758.7121 Loop time of 18.7506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.539 | 18.539 | 18.539 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042338 | 0.042338 | 0.042338 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543662 ave 543662 max 543662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543662 Ave neighs/atom = 135.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130716683084, Press = 0.721713021949545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1819000 -9144.4061 -9144.4061 -9316.5024 -9316.5024 332.93181 332.93181 96415.981 96415.981 1758.7121 1758.7121 1820000 -9141.0218 -9141.0218 -9313.1275 -9313.1275 332.95027 332.95027 96469.144 96469.144 -273.40684 -273.40684 Loop time of 18.6486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0424 | 0.0424 | 0.0424 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543898 ave 543898 max 543898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543898 Ave neighs/atom = 135.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130292827009, Press = 0.734076077711227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1820000 -9141.0218 -9141.0218 -9313.1275 -9313.1275 332.95027 332.95027 96469.144 96469.144 -273.40684 -273.40684 1821000 -9142.8078 -9142.8078 -9313.4548 -9313.4548 330.12803 330.12803 96511.493 96511.493 560.20724 560.20724 Loop time of 18.1209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.034 hours/ns, 55.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.912 | 17.912 | 17.912 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543526 ave 543526 max 543526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543526 Ave neighs/atom = 135.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129883227269, Press = 0.712240313019013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1821000 -9142.8078 -9142.8078 -9313.4548 -9313.4548 330.12803 330.12803 96511.493 96511.493 560.20724 560.20724 1822000 -9135.7097 -9135.7097 -9311.1014 -9311.1014 339.30699 339.30699 96540.219 96540.219 -2108.0989 -2108.0989 Loop time of 17.7802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.242 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.572 | 17.572 | 17.572 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.83 Other | | 0.01816 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543282 ave 543282 max 543282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543282 Ave neighs/atom = 135.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129843420386, Press = 0.717348453922907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1822000 -9135.7097 -9135.7097 -9311.1014 -9311.1014 339.30699 339.30699 96540.219 96540.219 -2108.0989 -2108.0989 1823000 -9143.6698 -9143.6698 -9315.4719 -9315.4719 332.36279 332.36279 96449.123 96449.123 261.49764 261.49764 Loop time of 18.1616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.933 | 17.933 | 17.933 | 0.0 | 98.74 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 0.10 Comm | 0.0423 | 0.0423 | 0.0423 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543182 ave 543182 max 543182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543182 Ave neighs/atom = 135.796 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130636190852, Press = 0.717674644444768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1823000 -9143.6698 -9143.6698 -9315.4719 -9315.4719 332.36279 332.36279 96449.123 96449.123 261.49764 261.49764 1824000 -9143.2103 -9143.2103 -9313.8785 -9313.8785 330.16919 330.16919 96521.901 96521.901 -3692.05 -3692.05 Loop time of 17.9009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.863 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.693 | 17.693 | 17.693 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041665 | 0.041665 | 0.041665 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.83 Other | | 0.01815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543328 ave 543328 max 543328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543328 Ave neighs/atom = 135.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130428510846, Press = 0.714102626367211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1824000 -9143.2103 -9143.2103 -9313.8785 -9313.8785 330.16919 330.16919 96521.901 96521.901 -3692.05 -3692.05 1825000 -9148.7441 -9148.7441 -9322.3015 -9322.3015 335.7585 335.7585 96509.884 96509.884 -1582.6916 -1582.6916 Loop time of 18.0321 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.824 | 17.824 | 17.824 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041754 | 0.041754 | 0.041754 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.82 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543006 ave 543006 max 543006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543006 Ave neighs/atom = 135.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130301465864, Press = 0.728240785637599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1825000 -9148.7441 -9148.7441 -9322.3015 -9322.3015 335.7585 335.7585 96509.884 96509.884 -1582.6916 -1582.6916 1826000 -9146.8647 -9146.8647 -9320.3383 -9320.3383 335.59654 335.59654 96493.685 96493.685 -1979.3084 -1979.3084 Loop time of 18.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042219 | 0.042219 | 0.042219 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543160 ave 543160 max 543160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543160 Ave neighs/atom = 135.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129494026154, Press = 0.714275345099165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1826000 -9146.8647 -9146.8647 -9320.3383 -9320.3383 335.59654 335.59654 96493.685 96493.685 -1979.3084 -1979.3084 1827000 -9144.7245 -9144.7245 -9316.5358 -9316.5358 332.38063 332.38063 96396.041 96396.041 2138.2195 2138.2195 Loop time of 18.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.107 hours/ns, 54.396 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041925 | 0.041925 | 0.041925 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543260 ave 543260 max 543260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543260 Ave neighs/atom = 135.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129733055925, Press = 0.717006419982587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1827000 -9144.7245 -9144.7245 -9316.5358 -9316.5358 332.38063 332.38063 96396.041 96396.041 2138.2195 2138.2195 1828000 -9136.3093 -9136.3093 -9313.9452 -9313.9452 343.64884 343.64884 96423.657 96423.657 2886.1355 2886.1355 Loop time of 18.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042248 | 0.042248 | 0.042248 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543952 ave 543952 max 543952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543952 Ave neighs/atom = 135.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13015699222, Press = 0.729526259593705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1828000 -9136.3093 -9136.3093 -9313.9452 -9313.9452 343.64884 343.64884 96423.657 96423.657 2886.1355 2886.1355 1829000 -9144.8251 -9144.8251 -9314.549 -9314.549 328.34236 328.34236 96524.286 96524.286 227.70614 227.70614 Loop time of 18.6832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042209 | 0.042209 | 0.042209 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543710 ave 543710 max 543710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543710 Ave neighs/atom = 135.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130847093946, Press = 0.713221711456497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1829000 -9144.8251 -9144.8251 -9314.549 -9314.549 328.34236 328.34236 96524.286 96524.286 227.70614 227.70614 1830000 -9150.9592 -9150.9592 -9323.085 -9323.085 332.98917 332.98917 96488.367 96488.367 -646.38662 -646.38662 Loop time of 18.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 98.79 Neigh | 0.013196 | 0.013196 | 0.013196 | 0.0 | 0.07 Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543642 ave 543642 max 543642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543642 Ave neighs/atom = 135.911 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130520427424, Press = 0.70418144830669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1830000 -9150.9592 -9150.9592 -9323.085 -9323.085 332.98917 332.98917 96488.367 96488.367 -646.38662 -646.38662 1831000 -9139.5636 -9139.5636 -9313.7357 -9313.7357 336.94785 336.94785 96500.727 96500.727 -502.58331 -502.58331 Loop time of 18.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042679 | 0.042679 | 0.042679 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543096 ave 543096 max 543096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543096 Ave neighs/atom = 135.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129968474277, Press = 0.695047523799479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1831000 -9139.5636 -9139.5636 -9313.7357 -9313.7357 336.94785 336.94785 96500.727 96500.727 -502.58331 -502.58331 1832000 -9145.6645 -9145.6645 -9317.7325 -9317.7325 332.87727 332.87727 96459.607 96459.607 -114.26118 -114.26118 Loop time of 17.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.768 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.71 | 17.71 | 17.71 | 0.0 | 98.77 Neigh | 0.013174 | 0.013174 | 0.013174 | 0.0 | 0.07 Comm | 0.041642 | 0.041642 | 0.041642 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 0.83 Other | | 0.01812 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543264 ave 543264 max 543264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543264 Ave neighs/atom = 135.816 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.130900341671, Press = 0.700432510940754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1832000 -9145.6645 -9145.6645 -9317.7325 -9317.7325 332.87727 332.87727 96459.607 96459.607 -114.26118 -114.26118 1833000 -9140.7021 -9140.7021 -9312.6029 -9312.6029 332.55369 332.55369 96613.838 96613.838 -3354.7721 -3354.7721 Loop time of 18.3342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.124 | 18.124 | 18.124 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041753 | 0.041753 | 0.041753 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.82 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543222 ave 543222 max 543222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543222 Ave neighs/atom = 135.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131648815449, Press = 0.678370189998254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1833000 -9140.7021 -9140.7021 -9312.6029 -9312.6029 332.55369 332.55369 96613.838 96613.838 -3354.7721 -3354.7721 1834000 -9145.0347 -9145.0347 -9319.8898 -9319.8898 338.26901 338.26901 96484.898 96484.898 -1456.0823 -1456.0823 Loop time of 18.3244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.572 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.115 | 18.115 | 18.115 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.81 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542682 ave 542682 max 542682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542682 Ave neighs/atom = 135.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131989499417, Press = 0.71121040032124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1834000 -9145.0347 -9145.0347 -9319.8898 -9319.8898 338.26901 338.26901 96484.898 96484.898 -1456.0823 -1456.0823 1835000 -9142.7247 -9142.7247 -9315.8007 -9315.8007 334.82742 334.82742 96495.903 96495.903 -1386.4161 -1386.4161 Loop time of 17.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.491 | 17.491 | 17.491 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041401 | 0.041401 | 0.041401 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.83 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543310 ave 543310 max 543310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543310 Ave neighs/atom = 135.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133465323842, Press = 0.71350518902251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1835000 -9142.7247 -9142.7247 -9315.8007 -9315.8007 334.82742 334.82742 96495.903 96495.903 -1386.4161 -1386.4161 1836000 -9143.0319 -9143.0319 -9316.5043 -9316.5043 335.59404 335.59404 96541.103 96541.103 496.95261 496.95261 Loop time of 18.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041938 | 0.041938 | 0.041938 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543474 ave 543474 max 543474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543474 Ave neighs/atom = 135.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133767651904, Press = 0.70906324266349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1836000 -9143.0319 -9143.0319 -9316.5043 -9316.5043 335.59404 335.59404 96541.103 96541.103 496.95261 496.95261 1837000 -9148.3314 -9148.3314 -9316.9252 -9316.9252 326.15619 326.15619 96501.712 96501.712 -856.78422 -856.78422 Loop time of 18.7775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.255 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042522 | 0.042522 | 0.042522 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543188 ave 543188 max 543188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543188 Ave neighs/atom = 135.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134177221179, Press = 0.708540431449126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1837000 -9148.3314 -9148.3314 -9316.9252 -9316.9252 326.15619 326.15619 96501.712 96501.712 -856.78422 -856.78422 1838000 -9142.5362 -9142.5362 -9314.5712 -9314.5712 332.81343 332.81343 96446.532 96446.532 2035.8527 2035.8527 Loop time of 18.8327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042546 | 0.042546 | 0.042546 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543172 ave 543172 max 543172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543172 Ave neighs/atom = 135.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133541764085, Press = 0.710398546303684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1838000 -9142.5362 -9142.5362 -9314.5712 -9314.5712 332.81343 332.81343 96446.532 96446.532 2035.8527 2035.8527 1839000 -9149.1821 -9149.1821 -9319.1341 -9319.1341 328.78367 328.78367 96589.269 96589.269 753.22635 753.22635 Loop time of 18.887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.674 | 18.674 | 18.674 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543520 ave 543520 max 543520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543520 Ave neighs/atom = 135.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132800897903, Press = 0.721101281986934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1839000 -9149.1821 -9149.1821 -9319.1341 -9319.1341 328.78367 328.78367 96589.269 96589.269 753.22635 753.22635 1840000 -9144.7414 -9144.7414 -9319.025 -9319.025 337.16326 337.16326 96561.927 96561.927 -361.68979 -361.68979 Loop time of 18.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042318 | 0.042318 | 0.042318 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542576 ave 542576 max 542576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542576 Ave neighs/atom = 135.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132771942552, Press = 0.70944853595499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1840000 -9144.7414 -9144.7414 -9319.025 -9319.025 337.16326 337.16326 96561.927 96561.927 -361.68979 -361.68979 1841000 -9136.0592 -9136.0592 -9312.0545 -9312.0545 340.47484 340.47484 96565.157 96565.157 -849.93223 -849.93223 Loop time of 18.5994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.387 | 18.387 | 18.387 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042411 | 0.042411 | 0.042411 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542804 ave 542804 max 542804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542804 Ave neighs/atom = 135.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13326039804, Press = 0.698392259211015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1841000 -9136.0592 -9136.0592 -9312.0545 -9312.0545 340.47484 340.47484 96565.157 96565.157 -849.93223 -849.93223 1842000 -9146.8124 -9146.8124 -9317.4221 -9317.4221 330.05603 330.05603 96517.714 96517.714 -1368.8643 -1368.8643 Loop time of 18.932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.719 | 18.719 | 18.719 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042346 | 0.042346 | 0.042346 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542734 ave 542734 max 542734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542734 Ave neighs/atom = 135.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.133860065027, Press = 0.700821889667886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1842000 -9146.8124 -9146.8124 -9317.4221 -9317.4221 330.05603 330.05603 96517.714 96517.714 -1368.8643 -1368.8643 1843000 -9140.7315 -9140.7315 -9313.3612 -9313.3612 333.96402 333.96402 96510.035 96510.035 1447.2593 1447.2593 Loop time of 17.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.846 hours/ns, 57.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 98.75 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 0.07 Comm | 0.0412 | 0.0412 | 0.0412 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.84 Other | | 0.01801 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543138 ave 543138 max 543138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543138 Ave neighs/atom = 135.785 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134796783363, Press = 0.718601735498293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1843000 -9140.7315 -9140.7315 -9313.3612 -9313.3612 333.96402 333.96402 96510.035 96510.035 1447.2593 1447.2593 1844000 -9153.0465 -9153.0465 -9322.0561 -9322.0561 326.96052 326.96052 96591.189 96591.189 -2498.8335 -2498.8335 Loop time of 18.2871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.080 hours/ns, 54.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543138 ave 543138 max 543138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543138 Ave neighs/atom = 135.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13481103883, Press = 0.69457622616098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1844000 -9153.0465 -9153.0465 -9322.0561 -9322.0561 326.96052 326.96052 96591.189 96591.189 -2498.8335 -2498.8335 1845000 -9144.7189 -9144.7189 -9316.9707 -9316.9707 333.23291 333.23291 96441.322 96441.322 3202.0473 3202.0473 Loop time of 17.9779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.768 | 17.768 | 17.768 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041517 | 0.041517 | 0.041517 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.83 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6934 ave 6934 max 6934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542752 ave 542752 max 542752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542752 Ave neighs/atom = 135.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13422270013, Press = 0.718193838375007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1845000 -9144.7189 -9144.7189 -9316.9707 -9316.9707 333.23291 333.23291 96441.322 96441.322 3202.0473 3202.0473 1846000 -9143.8945 -9143.8945 -9319.1552 -9319.1552 339.05372 339.05372 96524.66 96524.66 -1140.32 -1140.32 Loop time of 18.377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.166 | 18.166 | 18.166 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042387 | 0.042387 | 0.042387 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.82 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543870 ave 543870 max 543870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543870 Ave neighs/atom = 135.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134078963419, Press = 0.703916146824601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1846000 -9143.8945 -9143.8945 -9319.1552 -9319.1552 339.05372 339.05372 96524.66 96524.66 -1140.32 -1140.32 1847000 -9146.5062 -9146.5062 -9318.7818 -9318.7818 333.27891 333.27891 96477.7 96477.7 -4090.2591 -4090.2591 Loop time of 18.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 98.68 Neigh | 0.036332 | 0.036332 | 0.036332 | 0.0 | 0.19 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543444 ave 543444 max 543444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543444 Ave neighs/atom = 135.861 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134179627895, Press = 0.711786902561651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1847000 -9146.5062 -9146.5062 -9318.7818 -9318.7818 333.27891 333.27891 96477.7 96477.7 -4090.2591 -4090.2591 1848000 -9144.6798 -9144.6798 -9317.3081 -9317.3081 333.96116 333.96116 96484.258 96484.258 -62.369532 -62.369532 Loop time of 17.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.952 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.666 | 17.666 | 17.666 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041203 | 0.041203 | 0.041203 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.82 Other | | 0.01819 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543498 ave 543498 max 543498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543498 Ave neighs/atom = 135.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134944400057, Press = 0.732818522319621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1848000 -9144.6798 -9144.6798 -9317.3081 -9317.3081 333.96116 333.96116 96484.258 96484.258 -62.369532 -62.369532 1849000 -9147.7437 -9147.7437 -9318.4921 -9318.4921 330.32439 330.32439 96506.812 96506.812 -689.5265 -689.5265 Loop time of 18.4826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.272 | 18.272 | 18.272 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042104 | 0.042104 | 0.042104 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543372 ave 543372 max 543372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543372 Ave neighs/atom = 135.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.135372240403, Press = 0.715191697737119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1849000 -9147.7437 -9147.7437 -9318.4921 -9318.4921 330.32439 330.32439 96506.812 96506.812 -689.5265 -689.5265 1850000 -9135.9393 -9135.9393 -9312.4385 -9312.4385 341.44957 341.44957 96437.89 96437.89 1913.6174 1913.6174 Loop time of 18.5177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.306 | 18.306 | 18.306 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042289 | 0.042289 | 0.042289 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543282 ave 543282 max 543282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543282 Ave neighs/atom = 135.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136448381487, Press = 0.715064589746891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1850000 -9135.9393 -9135.9393 -9312.4385 -9312.4385 341.44957 341.44957 96437.89 96437.89 1913.6174 1913.6174 1851000 -9145.4553 -9145.4553 -9317.1882 -9317.1882 332.22885 332.22885 96462.791 96462.791 3673.3511 3673.3511 Loop time of 18.4014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.111 hours/ns, 54.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042006 | 0.042006 | 0.042006 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543664 ave 543664 max 543664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543664 Ave neighs/atom = 135.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136878245387, Press = 0.70021672925742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1851000 -9145.4553 -9145.4553 -9317.1882 -9317.1882 332.22885 332.22885 96462.791 96462.791 3673.3511 3673.3511 1852000 -9142.0896 -9142.0896 -9313.5068 -9313.5068 331.61827 331.61827 96467.508 96467.508 1309.9446 1309.9446 Loop time of 18.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.185 hours/ns, 53.570 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042137 | 0.042137 | 0.042137 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543406 ave 543406 max 543406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543406 Ave neighs/atom = 135.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13705325293, Press = 0.720733348146391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1852000 -9142.0896 -9142.0896 -9313.5068 -9313.5068 331.61827 331.61827 96467.508 96467.508 1309.9446 1309.9446 1853000 -9142.4865 -9142.4865 -9316.791 -9316.791 337.20396 337.20396 96558.786 96558.786 1262.5791 1262.5791 Loop time of 18.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.649 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.767 | 18.767 | 18.767 | 0.0 | 98.80 Neigh | 0.013046 | 0.013046 | 0.013046 | 0.0 | 0.07 Comm | 0.04273 | 0.04273 | 0.04273 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543146 ave 543146 max 543146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543146 Ave neighs/atom = 135.786 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137474825537, Press = 0.714991533630376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1853000 -9142.4865 -9142.4865 -9316.791 -9316.791 337.20396 337.20396 96558.786 96558.786 1262.5791 1262.5791 1854000 -9149.6652 -9149.6652 -9318.9206 -9318.9206 327.43598 327.43598 96501.465 96501.465 -1577.5483 -1577.5483 Loop time of 18.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.703 | 18.703 | 18.703 | 0.0 | 98.81 Neigh | 0.012575 | 0.012575 | 0.012575 | 0.0 | 0.07 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542630 ave 542630 max 542630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542630 Ave neighs/atom = 135.657 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138275205599, Press = 0.712315286550345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1854000 -9149.6652 -9149.6652 -9318.9206 -9318.9206 327.43598 327.43598 96501.465 96501.465 -1577.5483 -1577.5483 1855000 -9142.6269 -9142.6269 -9317.1897 -9317.1897 337.70357 337.70357 96499.617 96499.617 -5768.5343 -5768.5343 Loop time of 18.0417 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.012 hours/ns, 55.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.832 | 17.832 | 17.832 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041713 | 0.041713 | 0.041713 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.83 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543350 ave 543350 max 543350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543350 Ave neighs/atom = 135.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138576003594, Press = 0.687358262652365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1855000 -9142.6269 -9142.6269 -9317.1897 -9317.1897 337.70357 337.70357 96499.617 96499.617 -5768.5343 -5768.5343 1856000 -9149.0518 -9149.0518 -9319.1798 -9319.1798 329.12416 329.12416 96602.404 96602.404 -4470.4785 -4470.4785 Loop time of 18.324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041858 | 0.041858 | 0.041858 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543328 ave 543328 max 543328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543328 Ave neighs/atom = 135.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137757529465, Press = 0.699241827720753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1856000 -9149.0518 -9149.0518 -9319.1798 -9319.1798 329.12416 329.12416 96602.404 96602.404 -4470.4785 -4470.4785 1857000 -9144.7117 -9144.7117 -9317.9936 -9317.9936 335.22561 335.22561 96501.613 96501.613 -763.5736 -763.5736 Loop time of 18.982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.273 hours/ns, 52.682 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 98.80 Neigh | 0.013657 | 0.013657 | 0.013657 | 0.0 | 0.07 Comm | 0.042636 | 0.042636 | 0.042636 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542778 ave 542778 max 542778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542778 Ave neighs/atom = 135.695 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136572895638, Press = 0.70534502895754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1857000 -9144.7117 -9144.7117 -9317.9936 -9317.9936 335.22561 335.22561 96501.613 96501.613 -763.5736 -763.5736 1858000 -9139.3906 -9139.3906 -9313.7249 -9313.7249 337.26142 337.26142 96460.217 96460.217 -696.81943 -696.81943 Loop time of 17.3967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.966 ns/day, 4.832 hours/ns, 57.482 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.19 | 17.19 | 17.19 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042169 | 0.042169 | 0.042169 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.84 Other | | 0.01813 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543256 ave 543256 max 543256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543256 Ave neighs/atom = 135.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.136535027409, Press = 0.707637001328103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1858000 -9139.3906 -9139.3906 -9313.7249 -9313.7249 337.26142 337.26142 96460.217 96460.217 -696.81943 -696.81943 1859000 -9148.3522 -9148.3522 -9318.8901 -9318.8901 329.91717 329.91717 96494.037 96494.037 -1298.1016 -1298.1016 Loop time of 17.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.178 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041055 | 0.041055 | 0.041055 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.84 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543516 ave 543516 max 543516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543516 Ave neighs/atom = 135.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137222365766, Press = 0.711517342473521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1859000 -9148.3522 -9148.3522 -9318.8901 -9318.8901 329.91717 329.91717 96494.037 96494.037 -1298.1016 -1298.1016 1860000 -9144.6213 -9144.6213 -9314.9713 -9314.9713 329.55364 329.55364 96451.874 96451.874 4393.8136 4393.8136 Loop time of 18.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.051 hours/ns, 54.994 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.975 | 17.975 | 17.975 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041716 | 0.041716 | 0.041716 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543302 ave 543302 max 543302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543302 Ave neighs/atom = 135.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13779590142, Press = 0.711889550152831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1860000 -9144.6213 -9144.6213 -9314.9713 -9314.9713 329.55364 329.55364 96451.874 96451.874 4393.8136 4393.8136 1861000 -9147.6751 -9147.6751 -9319.0703 -9319.0703 331.57566 331.57566 96520.117 96520.117 283.53805 283.53805 Loop time of 18.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.251 hours/ns, 52.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.676 | 18.676 | 18.676 | 0.0 | 98.79 Neigh | 0.0155 | 0.0155 | 0.0155 | 0.0 | 0.08 Comm | 0.042822 | 0.042822 | 0.042822 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542984 ave 542984 max 542984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542984 Ave neighs/atom = 135.746 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138428754111, Press = 0.691153046443233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1861000 -9147.6751 -9147.6751 -9319.0703 -9319.0703 331.57566 331.57566 96520.117 96520.117 283.53805 283.53805 1862000 -9145.4237 -9145.4237 -9318.3176 -9318.3176 334.47515 334.47515 96466.604 96466.604 -1128.0394 -1128.0394 Loop time of 19.4241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.483 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.208 | 19.208 | 19.208 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.79 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543124 ave 543124 max 543124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543124 Ave neighs/atom = 135.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138549019017, Press = 0.700400568393806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1862000 -9145.4237 -9145.4237 -9318.3176 -9318.3176 334.47515 334.47515 96466.604 96466.604 -1128.0394 -1128.0394 1863000 -9145.4659 -9145.4659 -9319.6467 -9319.6467 336.96449 336.96449 96488.595 96488.595 -147.61624 -147.61624 Loop time of 18.4261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042177 | 0.042177 | 0.042177 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543734 ave 543734 max 543734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543734 Ave neighs/atom = 135.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138429056291, Press = 0.688354125248193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1863000 -9145.4659 -9145.4659 -9319.6467 -9319.6467 336.96449 336.96449 96488.595 96488.595 -147.61624 -147.61624 1864000 -9143.1787 -9143.1787 -9316.7761 -9316.7761 335.8358 335.8358 96461.668 96461.668 -705.92383 -705.92383 Loop time of 18.2306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041643 | 0.041643 | 0.041643 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543598 ave 543598 max 543598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543598 Ave neighs/atom = 135.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138466734639, Press = 0.697541799027885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1864000 -9143.1787 -9143.1787 -9316.7761 -9316.7761 335.8358 335.8358 96461.668 96461.668 -705.92383 -705.92383 1865000 -9147.601 -9147.601 -9316.7831 -9316.7831 327.29419 327.29419 96554.475 96554.475 442.70335 442.70335 Loop time of 19.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.80 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543424 ave 543424 max 543424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543424 Ave neighs/atom = 135.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139213433729, Press = 0.699839138569136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1865000 -9147.601 -9147.601 -9316.7831 -9316.7831 327.29419 327.29419 96554.475 96554.475 442.70335 442.70335 1866000 -9143.6783 -9143.6783 -9316.1179 -9316.1179 333.59597 333.59597 96465.24 96465.24 -774.09582 -774.09582 Loop time of 17.8577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.838 ns/day, 4.960 hours/ns, 55.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.65 | 17.65 | 17.65 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041198 | 0.041198 | 0.041198 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.83 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542850 ave 542850 max 542850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542850 Ave neighs/atom = 135.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139909791782, Press = 0.695641414192667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1866000 -9143.6783 -9143.6783 -9316.1179 -9316.1179 333.59597 333.59597 96465.24 96465.24 -774.09582 -774.09582 1867000 -9149.3768 -9149.3768 -9317.5419 -9317.5419 325.32674 325.32674 96536.011 96536.011 -936.56243 -936.56243 Loop time of 18.6701 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.562 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042204 | 0.042204 | 0.042204 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543464 ave 543464 max 543464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543464 Ave neighs/atom = 135.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.1405479483, Press = 0.692050058503184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1867000 -9149.3768 -9149.3768 -9317.5419 -9317.5419 325.32674 325.32674 96536.011 96536.011 -936.56243 -936.56243 1868000 -9144.6261 -9144.6261 -9315.3015 -9315.3015 330.18305 330.18305 96519.333 96519.333 2939.8049 2939.8049 Loop time of 17.9145 on 1 procs for 1000 steps with 4000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.707 | 17.707 | 17.707 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041435 | 0.041435 | 0.041435 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14787 | 0.14787 | 0.14787 | 0.0 | 0.83 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543152 ave 543152 max 543152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543152 Ave neighs/atom = 135.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140248953899, Press = 0.707314536991526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1868000 -9144.6261 -9144.6261 -9315.3015 -9315.3015 330.18305 330.18305 96519.333 96519.333 2939.8049 2939.8049 1869000 -9145.2693 -9145.2693 -9320.269 -9320.269 338.54886 338.54886 96443.558 96443.558 -1253.6595 -1253.6595 Loop time of 18.3773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.166 | 18.166 | 18.166 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.82 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543144 ave 543144 max 543144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543144 Ave neighs/atom = 135.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141429164367, Press = 0.713128628696733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1869000 -9145.2693 -9145.2693 -9320.269 -9320.269 338.54886 338.54886 96443.558 96443.558 -1253.6595 -1253.6595 1870000 -9147.5188 -9147.5188 -9319.3638 -9319.3638 332.44576 332.44576 96502.264 96502.264 1544.4744 1544.4744 Loop time of 18.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.369 | 18.369 | 18.369 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042709 | 0.042709 | 0.042709 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543716 ave 543716 max 543716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543716 Ave neighs/atom = 135.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141158093801, Press = 0.716299458284464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1870000 -9147.5188 -9147.5188 -9319.3638 -9319.3638 332.44576 332.44576 96502.264 96502.264 1544.4744 1544.4744 1871000 -9151.6392 -9151.6392 -9319.1618 -9319.1618 324.08392 324.08392 96476.376 96476.376 1790.2073 1790.2073 Loop time of 18.9765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.763 | 18.763 | 18.763 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042837 | 0.042837 | 0.042837 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543324 ave 543324 max 543324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543324 Ave neighs/atom = 135.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140815005394, Press = 0.688717210300623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1871000 -9151.6392 -9151.6392 -9319.1618 -9319.1618 324.08392 324.08392 96476.376 96476.376 1790.2073 1790.2073 1872000 -9141.9913 -9141.9913 -9314.4697 -9314.4697 333.67118 333.67118 96464.678 96464.678 1218.4334 1218.4334 Loop time of 17.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.935 ns/day, 4.863 hours/ns, 57.121 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041003 | 0.041003 | 0.041003 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.84 Other | | 0.01806 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543538 ave 543538 max 543538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543538 Ave neighs/atom = 135.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140090410093, Press = 0.697554762981474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1872000 -9141.9913 -9141.9913 -9314.4697 -9314.4697 333.67118 333.67118 96464.678 96464.678 1218.4334 1218.4334 1873000 -9149.1206 -9149.1206 -9323.3368 -9323.3368 337.03302 337.03302 96531.527 96531.527 -1063.4689 -1063.4689 Loop time of 18.2928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.666 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.07 | 18.07 | 18.07 | 0.0 | 98.78 Neigh | 0.01317 | 0.01317 | 0.01317 | 0.0 | 0.07 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.82 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6968 ave 6968 max 6968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543298 ave 543298 max 543298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543298 Ave neighs/atom = 135.825 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140059878396, Press = 0.699063394024818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1873000 -9149.1206 -9149.1206 -9323.3368 -9323.3368 337.03302 337.03302 96531.527 96531.527 -1063.4689 -1063.4689 1874000 -9145.0602 -9145.0602 -9316.62 -9316.62 331.89397 331.89397 96480.98 96480.98 -598.15595 -598.15595 Loop time of 17.6354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.428 | 17.428 | 17.428 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04232 | 0.04232 | 0.04232 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.83 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543026 ave 543026 max 543026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543026 Ave neighs/atom = 135.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140373554522, Press = 0.696428793132784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1874000 -9145.0602 -9145.0602 -9316.62 -9316.62 331.89397 331.89397 96480.98 96480.98 -598.15595 -598.15595 1875000 -9147.556 -9147.556 -9321.7434 -9321.7434 336.97742 336.97742 96572.949 96572.949 -3465.6809 -3465.6809 Loop time of 18.6741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.461 | 18.461 | 18.461 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0424 | 0.0424 | 0.0424 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543494 ave 543494 max 543494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543494 Ave neighs/atom = 135.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140367666607, Press = 0.699371917198108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1875000 -9147.556 -9147.556 -9321.7434 -9321.7434 336.97742 336.97742 96572.949 96572.949 -3465.6809 -3465.6809 1876000 -9144.0383 -9144.0383 -9316.3078 -9316.3078 333.26698 333.26698 96427.254 96427.254 -1118.747 -1118.747 Loop time of 18.4138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542924 ave 542924 max 542924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542924 Ave neighs/atom = 135.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14043081667, Press = 0.706616078895617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1876000 -9144.0383 -9144.0383 -9316.3078 -9316.3078 333.26698 333.26698 96427.254 96427.254 -1118.747 -1118.747 1877000 -9144.6296 -9144.6296 -9316.8982 -9316.8982 333.26513 333.26513 96559.123 96559.123 -261.40887 -261.40887 Loop time of 18.561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.876 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.35 | 18.35 | 18.35 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042313 | 0.042313 | 0.042313 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543614 ave 543614 max 543614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543614 Ave neighs/atom = 135.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140299389275, Press = 0.701126006843767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1877000 -9144.6296 -9144.6296 -9316.8982 -9316.8982 333.26513 333.26513 96559.123 96559.123 -261.40887 -261.40887 1878000 -9150.1186 -9150.1186 -9320.9194 -9320.9194 330.42564 330.42564 96501.308 96501.308 -921.59158 -921.59158 Loop time of 17.7852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.226 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.577 | 17.577 | 17.577 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041517 | 0.041517 | 0.041517 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.83 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543104 ave 543104 max 543104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543104 Ave neighs/atom = 135.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139894374962, Press = 0.693554923504853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1878000 -9150.1186 -9150.1186 -9320.9194 -9320.9194 330.42564 330.42564 96501.308 96501.308 -921.59158 -921.59158 1879000 -9145.5487 -9145.5487 -9315.0542 -9315.0542 327.91979 327.91979 96464.498 96464.498 343.91975 343.91975 Loop time of 19.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543450 ave 543450 max 543450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543450 Ave neighs/atom = 135.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140165326238, Press = 0.698489485693554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1879000 -9145.5487 -9145.5487 -9315.0542 -9315.0542 327.91979 327.91979 96464.498 96464.498 343.91975 343.91975 1880000 -9148.7113 -9148.7113 -9320.4339 -9320.4339 332.20896 332.20896 96411.713 96411.713 2960.6461 2960.6461 Loop time of 18.4673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.130 hours/ns, 54.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 98.79 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 0.07 Comm | 0.041972 | 0.041972 | 0.041972 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543174 ave 543174 max 543174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543174 Ave neighs/atom = 135.793 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140269725772, Press = 0.700044788907514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1880000 -9148.7113 -9148.7113 -9320.4339 -9320.4339 332.20896 332.20896 96411.713 96411.713 2960.6461 2960.6461 1881000 -9146.4322 -9146.4322 -9320.9903 -9320.9903 337.69454 337.69454 96487.658 96487.658 -2395.2047 -2395.2047 Loop time of 19.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042923 | 0.042923 | 0.042923 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543950 ave 543950 max 543950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543950 Ave neighs/atom = 135.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140332395019, Press = 0.708906987191183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1881000 -9146.4322 -9146.4322 -9320.9903 -9320.9903 337.69454 337.69454 96487.658 96487.658 -2395.2047 -2395.2047 1882000 -9146.0611 -9146.0611 -9317.1703 -9317.1703 331.02232 331.02232 96538.851 96538.851 -747.02099 -747.02099 Loop time of 17.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.938 hours/ns, 56.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 98.75 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 0.07 Comm | 0.041802 | 0.041802 | 0.041802 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.83 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543476 ave 543476 max 543476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543476 Ave neighs/atom = 135.869 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140520853059, Press = 0.697160296382153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1882000 -9146.0611 -9146.0611 -9317.1703 -9317.1703 331.02232 331.02232 96538.851 96538.851 -747.02099 -747.02099 1883000 -9152.0797 -9152.0797 -9321.1736 -9321.1736 327.1237 327.1237 96587.885 96587.885 -1048.5357 -1048.5357 Loop time of 18.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041934 | 0.041934 | 0.041934 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.82 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542950 ave 542950 max 542950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542950 Ave neighs/atom = 135.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139834982433, Press = 0.686559516839467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1883000 -9152.0797 -9152.0797 -9321.1736 -9321.1736 327.1237 327.1237 96587.885 96587.885 -1048.5357 -1048.5357 1884000 -9142.0375 -9142.0375 -9317.9919 -9317.9919 340.39561 340.39561 96437.765 96437.765 3010.956 3010.956 Loop time of 18.3645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542746 ave 542746 max 542746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542746 Ave neighs/atom = 135.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139148101499, Press = 0.67869983406795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1884000 -9142.0375 -9142.0375 -9317.9919 -9317.9919 340.39561 340.39561 96437.765 96437.765 3010.956 3010.956 1885000 -9145.7134 -9145.7134 -9318.7712 -9318.7712 334.79214 334.79214 96463.549 96463.549 -447.67227 -447.67227 Loop time of 18.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 0.23 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543912 ave 543912 max 543912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543912 Ave neighs/atom = 135.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13850548132, Press = 0.678134423836878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1885000 -9145.7134 -9145.7134 -9318.7712 -9318.7712 334.79214 334.79214 96463.549 96463.549 -447.67227 -447.67227 1886000 -9149.9329 -9149.9329 -9320.4471 -9320.4471 329.87118 329.87118 96542.027 96542.027 3597.7848 3597.7848 Loop time of 18.1156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.032 hours/ns, 55.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.907 | 17.907 | 17.907 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041905 | 0.041905 | 0.041905 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543390 ave 543390 max 543390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543390 Ave neighs/atom = 135.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138295394869, Press = 0.697249177537882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1886000 -9149.9329 -9149.9329 -9320.4471 -9320.4471 329.87118 329.87118 96542.027 96542.027 3597.7848 3597.7848 1887000 -9140.1739 -9140.1739 -9313.7585 -9313.7585 335.8111 335.8111 96468.577 96468.577 1555.9799 1555.9799 Loop time of 18.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.067 | 18.067 | 18.067 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04207 | 0.04207 | 0.04207 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543048 ave 543048 max 543048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543048 Ave neighs/atom = 135.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139088881035, Press = 0.688996429209944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1887000 -9140.1739 -9140.1739 -9313.7585 -9313.7585 335.8111 335.8111 96468.577 96468.577 1555.9799 1555.9799 1888000 -9147.91 -9147.91 -9318.2159 -9318.2159 329.46837 329.46837 96521.871 96521.871 -618.70877 -618.70877 Loop time of 18.8101 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.597 | 18.597 | 18.597 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543496 ave 543496 max 543496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543496 Ave neighs/atom = 135.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139309676788, Press = 0.68223112703426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1888000 -9147.91 -9147.91 -9318.2159 -9318.2159 329.46837 329.46837 96521.871 96521.871 -618.70877 -618.70877 1889000 -9148.0788 -9148.0788 -9320.1096 -9320.1096 332.80523 332.80523 96531.373 96531.373 -2033.8896 -2033.8896 Loop time of 17.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.466 | 17.466 | 17.466 | 0.0 | 98.73 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.10 Comm | 0.041564 | 0.041564 | 0.041564 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.83 Other | | 0.01804 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543884 ave 543884 max 543884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543884 Ave neighs/atom = 135.971 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139097415684, Press = 0.687385566202502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1889000 -9148.0788 -9148.0788 -9320.1096 -9320.1096 332.80523 332.80523 96531.373 96531.373 -2033.8896 -2033.8896 1890000 -9145.1511 -9145.1511 -9320.2281 -9320.2281 338.69823 338.69823 96574.077 96574.077 -1737.4617 -1737.4617 Loop time of 18.1669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.045 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043239 | 0.043239 | 0.043239 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.82 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543048 ave 543048 max 543048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543048 Ave neighs/atom = 135.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137819915336, Press = 0.680716119127266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1890000 -9145.1511 -9145.1511 -9320.2281 -9320.2281 338.69823 338.69823 96574.077 96574.077 -1737.4617 -1737.4617 1891000 -9148.167 -9148.167 -9319.7688 -9319.7688 331.97532 331.97532 96446.944 96446.944 2002.6463 2002.6463 Loop time of 18.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.13 | 18.13 | 18.13 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041928 | 0.041928 | 0.041928 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542708 ave 542708 max 542708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542708 Ave neighs/atom = 135.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138365071921, Press = 0.688953821238281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1891000 -9148.167 -9148.167 -9319.7688 -9319.7688 331.97532 331.97532 96446.944 96446.944 2002.6463 2002.6463 1892000 -9149.7909 -9149.7909 -9322.2219 -9322.2219 333.57936 333.57936 96369.79 96369.79 3472.2359 3472.2359 Loop time of 18.6336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042544 | 0.042544 | 0.042544 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.81 Other | | 0.02086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543390 ave 543390 max 543390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543390 Ave neighs/atom = 135.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138789271878, Press = 0.691579262253916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1892000 -9149.7909 -9149.7909 -9322.2219 -9322.2219 333.57936 333.57936 96369.79 96369.79 3472.2359 3472.2359 1893000 -9142.0416 -9142.0416 -9315.65 -9315.65 335.85731 335.85731 96467.645 96467.645 1346.3071 1346.3071 Loop time of 18.2797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.078 hours/ns, 54.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.069 | 18.069 | 18.069 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042193 | 0.042193 | 0.042193 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.82 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543932 ave 543932 max 543932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543932 Ave neighs/atom = 135.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138644261271, Press = 0.672827639882449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1893000 -9142.0416 -9142.0416 -9315.65 -9315.65 335.85731 335.85731 96467.645 96467.645 1346.3071 1346.3071 1894000 -9146.5064 -9146.5064 -9320.8986 -9320.8986 337.37356 337.37356 96566.407 96566.407 -651.21405 -651.21405 Loop time of 19.216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043224 | 0.043224 | 0.043224 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543122 ave 543122 max 543122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543122 Ave neighs/atom = 135.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138980349631, Press = 0.680753140445897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1894000 -9146.5064 -9146.5064 -9320.8986 -9320.8986 337.37356 337.37356 96566.407 96566.407 -651.21405 -651.21405 1895000 -9145.919 -9145.919 -9314.9505 -9314.9505 327.00282 327.00282 96496.961 96496.961 -1855.1698 -1855.1698 Loop time of 18.7085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 98.76 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 0.10 Comm | 0.043515 | 0.043515 | 0.043515 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542802 ave 542802 max 542802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542802 Ave neighs/atom = 135.701 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14017585611, Press = 0.681521413884895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1895000 -9145.919 -9145.919 -9314.9505 -9314.9505 327.00282 327.00282 96496.961 96496.961 -1855.1698 -1855.1698 1896000 -9143.2005 -9143.2005 -9318.6104 -9318.6104 339.34244 339.34244 96413.114 96413.114 3574.1328 3574.1328 Loop time of 18.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.184 hours/ns, 53.581 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.451 | 18.451 | 18.451 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042463 | 0.042463 | 0.042463 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6942 ave 6942 max 6942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543006 ave 543006 max 543006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543006 Ave neighs/atom = 135.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140460357324, Press = 0.686063348962605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1896000 -9143.2005 -9143.2005 -9318.6104 -9318.6104 339.34244 339.34244 96413.114 96413.114 3574.1328 3574.1328 1897000 -9146.3773 -9146.3773 -9318.4911 -9318.4911 332.96589 332.96589 96438.216 96438.216 2878.6786 2878.6786 Loop time of 18.4778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042182 | 0.042182 | 0.042182 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543762 ave 543762 max 543762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543762 Ave neighs/atom = 135.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140841784715, Press = 0.685276371161379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1897000 -9146.3773 -9146.3773 -9318.4911 -9318.4911 332.96589 332.96589 96438.216 96438.216 2878.6786 2878.6786 1898000 -9146.6672 -9146.6672 -9317.5718 -9317.5718 330.62644 330.62644 96464.452 96464.452 1792.8643 1792.8643 Loop time of 18.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042281 | 0.042281 | 0.042281 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543614 ave 543614 max 543614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543614 Ave neighs/atom = 135.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141437869256, Press = 0.691675036352823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1898000 -9146.6672 -9146.6672 -9317.5718 -9317.5718 330.62644 330.62644 96464.452 96464.452 1792.8643 1792.8643 1899000 -9141.4377 -9141.4377 -9318.9087 -9318.9087 343.32962 343.32962 96554.629 96554.629 -161.77818 -161.77818 Loop time of 19.145 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.931 | 18.931 | 18.931 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042962 | 0.042962 | 0.042962 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543492 ave 543492 max 543492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543492 Ave neighs/atom = 135.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142108455424, Press = 0.702876374579142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1899000 -9141.4377 -9141.4377 -9318.9087 -9318.9087 343.32962 343.32962 96554.629 96554.629 -161.77818 -161.77818 1900000 -9147.3204 -9147.3204 -9318.8266 -9318.8266 331.79039 331.79039 96509.715 96509.715 -223.05777 -223.05777 Loop time of 17.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.574 | 17.574 | 17.574 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041158 | 0.041158 | 0.041158 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.83 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542774 ave 542774 max 542774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542774 Ave neighs/atom = 135.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142374533333, Press = 0.678723802478306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1900000 -9147.3204 -9147.3204 -9318.8266 -9318.8266 331.79039 331.79039 96509.715 96509.715 -223.05777 -223.05777 1901000 -9152.2799 -9152.2799 -9320.2835 -9320.2835 325.01427 325.01427 96486.873 96486.873 -1071.5898 -1071.5898 Loop time of 18.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.017 | 18.017 | 18.017 | 0.0 | 98.78 Neigh | 0.013028 | 0.013028 | 0.013028 | 0.0 | 0.07 Comm | 0.041724 | 0.041724 | 0.041724 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6937 ave 6937 max 6937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542772 ave 542772 max 542772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542772 Ave neighs/atom = 135.693 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142161102716, Press = 0.690019135225426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1901000 -9152.2799 -9152.2799 -9320.2835 -9320.2835 325.01427 325.01427 96486.873 96486.873 -1071.5898 -1071.5898 1902000 -9146.0322 -9146.0322 -9319.0138 -9319.0138 334.64477 334.64477 96547.118 96547.118 1482.9552 1482.9552 Loop time of 18.704 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543280 ave 543280 max 543280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543280 Ave neighs/atom = 135.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141512905153, Press = 0.695100630053589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1902000 -9146.0322 -9146.0322 -9319.0138 -9319.0138 334.64477 334.64477 96547.118 96547.118 1482.9552 1482.9552 1903000 -9149.1314 -9149.1314 -9321.3906 -9321.3906 333.24726 333.24726 96482.717 96482.717 -1347.2055 -1347.2055 Loop time of 18.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.996 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542888 ave 542888 max 542888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542888 Ave neighs/atom = 135.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140433137573, Press = 0.676832397340783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1903000 -9149.1314 -9149.1314 -9321.3906 -9321.3906 333.24726 333.24726 96482.717 96482.717 -1347.2055 -1347.2055 1904000 -9148.0044 -9148.0044 -9319.9182 -9319.9182 332.57892 332.57892 96543.278 96543.278 -3112.3209 -3112.3209 Loop time of 18.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.501 | 18.501 | 18.501 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042527 | 0.042527 | 0.042527 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543128 ave 543128 max 543128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543128 Ave neighs/atom = 135.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141093910278, Press = 0.677786387645293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1904000 -9148.0044 -9148.0044 -9319.9182 -9319.9182 332.57892 332.57892 96543.278 96543.278 -3112.3209 -3112.3209 1905000 -9143.6203 -9143.6203 -9318.7163 -9318.7163 338.73513 338.73513 96400.639 96400.639 574.33902 574.33902 Loop time of 18.3753 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041625 | 0.041625 | 0.041625 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.82 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543026 ave 543026 max 543026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543026 Ave neighs/atom = 135.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142077397017, Press = 0.675593619445658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1905000 -9143.6203 -9143.6203 -9318.7163 -9318.7163 338.73513 338.73513 96400.639 96400.639 574.33902 574.33902 1906000 -9144.3439 -9144.3439 -9320.6202 -9320.6202 341.01851 341.01851 96455.971 96455.971 123.50111 123.50111 Loop time of 18.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.04 | 18.04 | 18.04 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041933 | 0.041933 | 0.041933 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6949 ave 6949 max 6949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543982 ave 543982 max 543982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543982 Ave neighs/atom = 135.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142357050277, Press = 0.677418745764219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1906000 -9144.3439 -9144.3439 -9320.6202 -9320.6202 341.01851 341.01851 96455.971 96455.971 123.50111 123.50111 1907000 -9148.1758 -9148.1758 -9317.0655 -9317.0655 326.7286 326.7286 96422.812 96422.812 368.95979 368.95979 Loop time of 18.3678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.158 | 18.158 | 18.158 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042023 | 0.042023 | 0.042023 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543524 ave 543524 max 543524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543524 Ave neighs/atom = 135.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143036764563, Press = 0.685989199243911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1907000 -9148.1758 -9148.1758 -9317.0655 -9317.0655 326.7286 326.7286 96422.812 96422.812 368.95979 368.95979 1908000 -9150.6463 -9150.6463 -9321.8066 -9321.8066 331.12134 331.12134 96379.163 96379.163 3609.3706 3609.3706 Loop time of 18.2148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.900 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.006 | 18.006 | 18.006 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041609 | 0.041609 | 0.041609 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543556 ave 543556 max 543556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543556 Ave neighs/atom = 135.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142702134055, Press = 0.677460282093171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1908000 -9150.6463 -9150.6463 -9321.8066 -9321.8066 331.12134 331.12134 96379.163 96379.163 3609.3706 3609.3706 1909000 -9144.7297 -9144.7297 -9317.0339 -9317.0339 333.33417 333.33417 96492.544 96492.544 1231.7792 1231.7792 Loop time of 18.5238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042005 | 0.042005 | 0.042005 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544152 ave 544152 max 544152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544152 Ave neighs/atom = 136.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143020152926, Press = 0.688546192096895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1909000 -9144.7297 -9144.7297 -9317.0339 -9317.0339 333.33417 333.33417 96492.544 96492.544 1231.7792 1231.7792 1910000 -9140.4782 -9140.4782 -9316.0449 -9316.0449 339.64558 339.64558 96492.733 96492.733 -1942.6198 -1942.6198 Loop time of 18.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.458 | 18.458 | 18.458 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042428 | 0.042428 | 0.042428 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543174 ave 543174 max 543174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543174 Ave neighs/atom = 135.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143130093356, Press = 0.685875095836902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1910000 -9140.4782 -9140.4782 -9316.0449 -9316.0449 339.64558 339.64558 96492.733 96492.733 -1942.6198 -1942.6198 1911000 -9146.9279 -9146.9279 -9318.521 -9318.521 331.95834 331.95834 96391.935 96391.935 -1213.0843 -1213.0843 Loop time of 17.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.910 ns/day, 4.888 hours/ns, 56.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041172 | 0.041172 | 0.041172 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.84 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542896 ave 542896 max 542896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542896 Ave neighs/atom = 135.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143931907759, Press = 0.687961282855307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1911000 -9146.9279 -9146.9279 -9318.521 -9318.521 331.95834 331.95834 96391.935 96391.935 -1213.0843 -1213.0843 1912000 -9143.4725 -9143.4725 -9318.8428 -9318.8428 339.26568 339.26568 96433.593 96433.593 4442.9913 4442.9913 Loop time of 18.0226 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.801 | 17.801 | 17.801 | 0.0 | 98.77 Neigh | 0.012424 | 0.012424 | 0.012424 | 0.0 | 0.07 Comm | 0.04223 | 0.04223 | 0.04223 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542928 ave 542928 max 542928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542928 Ave neighs/atom = 135.732 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143616257379, Press = 0.720767581592346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1912000 -9143.4725 -9143.4725 -9318.8428 -9318.8428 339.26568 339.26568 96433.593 96433.593 4442.9913 4442.9913 1913000 -9150.9347 -9150.9347 -9322.2124 -9322.2124 331.34845 331.34845 96458.348 96458.348 1211.3776 1211.3776 Loop time of 18.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.5 | 18.5 | 18.5 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543592 ave 543592 max 543592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543592 Ave neighs/atom = 135.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143515618195, Press = 0.693722860618368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1913000 -9150.9347 -9150.9347 -9322.2124 -9322.2124 331.34845 331.34845 96458.348 96458.348 1211.3776 1211.3776 1914000 -9144.0465 -9144.0465 -9316.3856 -9316.3856 333.40169 333.40169 96561.648 96561.648 -778.09899 -778.09899 Loop time of 18.8767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.662 | 18.662 | 18.662 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042492 | 0.042492 | 0.042492 | 0.0 | 0.23 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543492 ave 543492 max 543492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543492 Ave neighs/atom = 135.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142694687938, Press = 0.696253777992651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1914000 -9144.0465 -9144.0465 -9316.3856 -9316.3856 333.40169 333.40169 96561.648 96561.648 -778.09899 -778.09899 1915000 -9145.2541 -9145.2541 -9316.5572 -9316.5572 331.39753 331.39753 96479.277 96479.277 -142.33118 -142.33118 Loop time of 19.1082 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.308 hours/ns, 52.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.893 | 18.893 | 18.893 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542932 ave 542932 max 542932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542932 Ave neighs/atom = 135.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141990688916, Press = 0.689533770894236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1915000 -9145.2541 -9145.2541 -9316.5572 -9316.5572 331.39753 331.39753 96479.277 96479.277 -142.33118 -142.33118 1916000 -9140.7621 -9140.7621 -9313.8686 -9313.8686 334.88623 334.88623 96510.864 96510.864 67.126958 67.126958 Loop time of 18.6753 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 98.77 Neigh | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.10 Comm | 0.042433 | 0.042433 | 0.042433 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543216 ave 543216 max 543216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543216 Ave neighs/atom = 135.804 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14186521648, Press = 0.695167291403234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1916000 -9140.7621 -9140.7621 -9313.8686 -9313.8686 334.88623 334.88623 96510.864 96510.864 67.126958 67.126958 1917000 -9148.948 -9148.948 -9318.3849 -9318.3849 327.78724 327.78724 96400.271 96400.271 2025.215 2025.215 Loop time of 18.9863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.773 | 18.773 | 18.773 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042626 | 0.042626 | 0.042626 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543046 ave 543046 max 543046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543046 Ave neighs/atom = 135.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142426980746, Press = 0.69323625325944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1917000 -9148.948 -9148.948 -9318.3849 -9318.3849 327.78724 327.78724 96400.271 96400.271 2025.215 2025.215 1918000 -9143.7329 -9143.7329 -9315.7213 -9315.7213 332.72324 332.72324 96417.258 96417.258 2875.7474 2875.7474 Loop time of 18.6468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.435 | 18.435 | 18.435 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042151 | 0.042151 | 0.042151 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543818 ave 543818 max 543818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543818 Ave neighs/atom = 135.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143417559722, Press = 0.702995874717805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1918000 -9143.7329 -9143.7329 -9315.7213 -9315.7213 332.72324 332.72324 96417.258 96417.258 2875.7474 2875.7474 1919000 -9148.7568 -9148.7568 -9319.2326 -9319.2326 329.79707 329.79707 96375.051 96375.051 225.3717 225.3717 Loop time of 18.4342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.223 | 18.223 | 18.223 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042203 | 0.042203 | 0.042203 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543856 ave 543856 max 543856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543856 Ave neighs/atom = 135.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143564967162, Press = 0.698747098977554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1919000 -9148.7568 -9148.7568 -9319.2326 -9319.2326 329.79707 329.79707 96375.051 96375.051 225.3717 225.3717 1920000 -9145.6512 -9145.6512 -9317.1234 -9317.1234 331.7246 331.7246 96454.751 96454.751 -214.73781 -214.73781 Loop time of 18.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.82 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543954 ave 543954 max 543954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543954 Ave neighs/atom = 135.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144017957407, Press = 0.680957047260958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1920000 -9145.6512 -9145.6512 -9317.1234 -9317.1234 331.7246 331.7246 96454.751 96454.751 -214.73781 -214.73781 1921000 -9149.4699 -9149.4699 -9319.3098 -9319.3098 328.56677 328.56677 96475.559 96475.559 1728.1401 1728.1401 Loop time of 18.4256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041966 | 0.041966 | 0.041966 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543374 ave 543374 max 543374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543374 Ave neighs/atom = 135.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143746152721, Press = 0.709625728832565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1921000 -9149.4699 -9149.4699 -9319.3098 -9319.3098 328.56677 328.56677 96475.559 96475.559 1728.1401 1728.1401 1922000 -9142.9659 -9142.9659 -9317.6918 -9317.6918 338.01912 338.01912 96484.918 96484.918 1372.2626 1372.2626 Loop time of 18.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.038 hours/ns, 55.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.926 | 17.926 | 17.926 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042535 | 0.042535 | 0.042535 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.83 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543206 ave 543206 max 543206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543206 Ave neighs/atom = 135.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143710685658, Press = 0.689790554500643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1922000 -9142.9659 -9142.9659 -9317.6918 -9317.6918 338.01912 338.01912 96484.918 96484.918 1372.2626 1372.2626 1923000 -9152.3259 -9152.3259 -9323.5002 -9323.5002 331.14841 331.14841 96453.996 96453.996 -3369.0566 -3369.0566 Loop time of 18.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041748 | 0.041748 | 0.041748 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6974 ave 6974 max 6974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543286 ave 543286 max 543286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543286 Ave neighs/atom = 135.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143261377496, Press = 0.657897477673995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1923000 -9152.3259 -9152.3259 -9323.5002 -9323.5002 331.14841 331.14841 96453.996 96453.996 -3369.0566 -3369.0566 1924000 -9144.7998 -9144.7998 -9316.6372 -9316.6372 332.43113 332.43113 96532.797 96532.797 -1609.0229 -1609.0229 Loop time of 18.0476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 55.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.826 | 17.826 | 17.826 | 0.0 | 98.77 Neigh | 0.013238 | 0.013238 | 0.013238 | 0.0 | 0.07 Comm | 0.041888 | 0.041888 | 0.041888 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.82 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543584 ave 543584 max 543584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543584 Ave neighs/atom = 135.896 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142593994022, Press = 0.693113117557805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1924000 -9144.7998 -9144.7998 -9316.6372 -9316.6372 332.43113 332.43113 96532.797 96532.797 -1609.0229 -1609.0229 1925000 -9152.5276 -9152.5276 -9320.5452 -9320.5452 325.04135 325.04135 96369.129 96369.129 3727.399 3727.399 Loop time of 18.2838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.06 | 18.06 | 18.06 | 0.0 | 98.77 Neigh | 0.014376 | 0.014376 | 0.014376 | 0.0 | 0.08 Comm | 0.042019 | 0.042019 | 0.042019 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14934 | 0.14934 | 0.14934 | 0.0 | 0.82 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543114 ave 543114 max 543114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543114 Ave neighs/atom = 135.779 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141484918261, Press = 0.704693529142857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1925000 -9152.5276 -9152.5276 -9320.5452 -9320.5452 325.04135 325.04135 96369.129 96369.129 3727.399 3727.399 1926000 -9146.6255 -9146.6255 -9322.3334 -9322.3334 339.91883 339.91883 96494.274 96494.274 318.4538 318.4538 Loop time of 19.399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.389 hours/ns, 51.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.183 | 19.183 | 19.183 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.79 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544054 ave 544054 max 544054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544054 Ave neighs/atom = 136.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140861621418, Press = 0.699747968414468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1926000 -9146.6255 -9146.6255 -9322.3334 -9322.3334 339.91883 339.91883 96494.274 96494.274 318.4538 318.4538 1927000 -9147.4732 -9147.4732 -9323.4184 -9323.4184 340.37775 340.37775 96460.144 96460.144 1792.1358 1792.1358 Loop time of 18.085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.876 | 17.876 | 17.876 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04185 | 0.04185 | 0.04185 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543126 ave 543126 max 543126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543126 Ave neighs/atom = 135.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140150679168, Press = 0.688349668975295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1927000 -9147.4732 -9147.4732 -9323.4184 -9323.4184 340.37775 340.37775 96460.144 96460.144 1792.1358 1792.1358 1928000 -9148.016 -9148.016 -9320.6723 -9320.6723 334.01523 334.01523 96538.927 96538.927 -445.93359 -445.93359 Loop time of 18.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043044 | 0.043044 | 0.043044 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.81 Other | | 0.02098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543288 ave 543288 max 543288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543288 Ave neighs/atom = 135.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139949484224, Press = 0.677681181108534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1928000 -9148.016 -9148.016 -9320.6723 -9320.6723 334.01523 334.01523 96538.927 96538.927 -445.93359 -445.93359 1929000 -9146.1346 -9146.1346 -9317.6299 -9317.6299 331.76928 331.76928 96507.245 96507.245 -654.92489 -654.92489 Loop time of 18.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.523 | 18.523 | 18.523 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042977 | 0.042977 | 0.042977 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542742 ave 542742 max 542742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542742 Ave neighs/atom = 135.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138662626412, Press = 0.686634271038097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1929000 -9146.1346 -9146.1346 -9317.6299 -9317.6299 331.76928 331.76928 96507.245 96507.245 -654.92489 -654.92489 1930000 -9149.1506 -9149.1506 -9321.9634 -9321.9634 334.31796 334.31796 96514.87 96514.87 -501.81898 -501.81898 Loop time of 18.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042541 | 0.042541 | 0.042541 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543068 ave 543068 max 543068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543068 Ave neighs/atom = 135.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.138678878057, Press = 0.705303036009651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1930000 -9149.1506 -9149.1506 -9321.9634 -9321.9634 334.31796 334.31796 96514.87 96514.87 -501.81898 -501.81898 1931000 -9141.4098 -9141.4098 -9316.6844 -9316.6844 339.08071 339.08071 96506.245 96506.245 -2800.4587 -2800.4587 Loop time of 18.6859 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.191 hours/ns, 53.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042362 | 0.042362 | 0.042362 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543068 ave 543068 max 543068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543068 Ave neighs/atom = 135.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139662442337, Press = 0.685940432992803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1931000 -9141.4098 -9141.4098 -9316.6844 -9316.6844 339.08071 339.08071 96506.245 96506.245 -2800.4587 -2800.4587 1932000 -9148.5672 -9148.5672 -9320.7119 -9320.7119 333.02571 333.02571 96487.12 96487.12 -860.37694 -860.37694 Loop time of 19.3011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.361 hours/ns, 51.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043108 | 0.043108 | 0.043108 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543342 ave 543342 max 543342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543342 Ave neighs/atom = 135.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140379713949, Press = 0.702512561462088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1932000 -9148.5672 -9148.5672 -9320.7119 -9320.7119 333.02571 333.02571 96487.12 96487.12 -860.37694 -860.37694 1933000 -9145.9278 -9145.9278 -9318.7483 -9318.7483 334.33298 334.33298 96528.42 96528.42 -4482.3116 -4482.3116 Loop time of 19.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042942 | 0.042942 | 0.042942 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.80 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543154 ave 543154 max 543154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543154 Ave neighs/atom = 135.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14139786908, Press = 0.688893852161861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1933000 -9145.9278 -9145.9278 -9318.7483 -9318.7483 334.33298 334.33298 96528.42 96528.42 -4482.3116 -4482.3116 1934000 -9143.5005 -9143.5005 -9318.7106 -9318.7106 338.95583 338.95583 96464.359 96464.359 -1267.0877 -1267.0877 Loop time of 18.5397 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.316 | 18.316 | 18.316 | 0.0 | 98.79 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 0.07 Comm | 0.041828 | 0.041828 | 0.041828 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543122 ave 543122 max 543122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543122 Ave neighs/atom = 135.78 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141494134698, Press = 0.681702271512696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1934000 -9143.5005 -9143.5005 -9318.7106 -9318.7106 338.95583 338.95583 96464.359 96464.359 -1267.0877 -1267.0877 1935000 -9148.7054 -9148.7054 -9319.9566 -9319.9566 331.29702 331.29702 96429.555 96429.555 1130.5692 1130.5692 Loop time of 17.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.504 | 17.504 | 17.504 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041447 | 0.041447 | 0.041447 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.83 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543486 ave 543486 max 543486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543486 Ave neighs/atom = 135.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141162320205, Press = 0.694017578398389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1935000 -9148.7054 -9148.7054 -9319.9566 -9319.9566 331.29702 331.29702 96429.555 96429.555 1130.5692 1130.5692 1936000 -9146.4732 -9146.4732 -9319.8484 -9319.8484 335.40606 335.40606 96528.333 96528.333 467.67922 467.67922 Loop time of 17.5331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041108 | 0.041108 | 0.041108 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.84 Other | | 0.01806 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543650 ave 543650 max 543650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543650 Ave neighs/atom = 135.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140497328385, Press = 0.701290260468961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1936000 -9146.4732 -9146.4732 -9319.8484 -9319.8484 335.40606 335.40606 96528.333 96528.333 467.67922 467.67922 1937000 -9148.7032 -9148.7032 -9319.4543 -9319.4543 330.32941 330.32941 96545.276 96545.276 -1144.6409 -1144.6409 Loop time of 19.1922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.978 | 18.978 | 18.978 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04281 | 0.04281 | 0.04281 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542996 ave 542996 max 542996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542996 Ave neighs/atom = 135.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140339335532, Press = 0.683645927555186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1937000 -9148.7032 -9148.7032 -9319.4543 -9319.4543 330.32941 330.32941 96545.276 96545.276 -1144.6409 -1144.6409 1938000 -9143.7683 -9143.7683 -9318.7898 -9318.7898 338.59088 338.59088 96509.731 96509.731 1787.7186 1787.7186 Loop time of 18.5641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042018 | 0.042018 | 0.042018 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543134 ave 543134 max 543134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543134 Ave neighs/atom = 135.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141193709276, Press = 0.696670503832183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1938000 -9143.7683 -9143.7683 -9318.7898 -9318.7898 338.59088 338.59088 96509.731 96509.731 1787.7186 1787.7186 1939000 -9149.2012 -9149.2012 -9320.3151 -9320.3151 331.03153 331.03153 96514.599 96514.599 -353.58684 -353.58684 Loop time of 18.8629 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 98.78 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.10 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543284 ave 543284 max 543284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543284 Ave neighs/atom = 135.821 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141612554081, Press = 0.6885609554507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1939000 -9149.2012 -9149.2012 -9320.3151 -9320.3151 331.03153 331.03153 96514.599 96514.599 -353.58684 -353.58684 1940000 -9143.2632 -9143.2632 -9320.0777 -9320.0777 342.05954 342.05954 96458.246 96458.246 3418.8759 3418.8759 Loop time of 19.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 98.82 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 0.07 Comm | 0.043282 | 0.043282 | 0.043282 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6940 ave 6940 max 6940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543002 ave 543002 max 543002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543002 Ave neighs/atom = 135.75 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142836670934, Press = 0.692458088996089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1940000 -9143.2632 -9143.2632 -9320.0777 -9320.0777 342.05954 342.05954 96458.246 96458.246 3418.8759 3418.8759 1941000 -9148.1946 -9148.1946 -9321.6561 -9321.6561 335.57305 335.57305 96460.374 96460.374 2282.2357 2282.2357 Loop time of 18.618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.172 hours/ns, 53.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.405 | 18.405 | 18.405 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04218 | 0.04218 | 0.04218 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.82 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543824 ave 543824 max 543824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543824 Ave neighs/atom = 135.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143232890652, Press = 0.687424891880798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1941000 -9148.1946 -9148.1946 -9321.6561 -9321.6561 335.57305 335.57305 96460.374 96460.374 2282.2357 2282.2357 1942000 -9152.3086 -9152.3086 -9321.1013 -9321.1013 326.54087 326.54087 96478.269 96478.269 173.98052 173.98052 Loop time of 18.149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.939 | 17.939 | 17.939 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04203 | 0.04203 | 0.04203 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543442 ave 543442 max 543442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543442 Ave neighs/atom = 135.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143688166027, Press = 0.668580366049798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1942000 -9152.3086 -9152.3086 -9321.1013 -9321.1013 326.54087 326.54087 96478.269 96478.269 173.98052 173.98052 1943000 -9145.81 -9145.81 -9322.0698 -9322.0698 340.98648 340.98648 96586.766 96586.766 105.44835 105.44835 Loop time of 17.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.802 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.699 | 17.699 | 17.699 | 0.0 | 98.77 Neigh | 0.01308 | 0.01308 | 0.01308 | 0.0 | 0.07 Comm | 0.041577 | 0.041577 | 0.041577 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.83 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543228 ave 543228 max 543228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543228 Ave neighs/atom = 135.807 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143032439623, Press = 0.686866277760727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1943000 -9145.81 -9145.81 -9322.0698 -9322.0698 340.98648 340.98648 96586.766 96586.766 105.44835 105.44835 1944000 -9153.6004 -9153.6004 -9322.6004 -9322.6004 326.94205 326.94205 96477.825 96477.825 -18.298469 -18.298469 Loop time of 18.1249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.916 | 17.916 | 17.916 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041624 | 0.041624 | 0.041624 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542648 ave 542648 max 542648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542648 Ave neighs/atom = 135.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142015068767, Press = 0.67544856076451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1944000 -9153.6004 -9153.6004 -9322.6004 -9322.6004 326.94205 326.94205 96477.825 96477.825 -18.298469 -18.298469 1945000 -9147.3129 -9147.3129 -9320.115 -9320.115 334.29743 334.29743 96438.098 96438.098 2021.2747 2021.2747 Loop time of 18.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04227 | 0.04227 | 0.04227 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543578 ave 543578 max 543578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543578 Ave neighs/atom = 135.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141695202821, Press = 0.687296583473627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1945000 -9147.3129 -9147.3129 -9320.115 -9320.115 334.29743 334.29743 96438.098 96438.098 2021.2747 2021.2747 1946000 -9148.4278 -9148.4278 -9320.2247 -9320.2247 332.35277 332.35277 96533.73 96533.73 -278.0696 -278.0696 Loop time of 17.8751 on 1 procs for 1000 steps with 4000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.667 | 17.667 | 17.667 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041576 | 0.041576 | 0.041576 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.83 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543556 ave 543556 max 543556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543556 Ave neighs/atom = 135.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141092963209, Press = 0.684307665910693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1946000 -9148.4278 -9148.4278 -9320.2247 -9320.2247 332.35277 332.35277 96533.73 96533.73 -278.0696 -278.0696 1947000 -9151.6259 -9151.6259 -9326.8109 -9326.8109 338.90727 338.90727 96530.229 96530.229 -472.26173 -472.26173 Loop time of 18.7053 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042406 | 0.042406 | 0.042406 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542990 ave 542990 max 542990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542990 Ave neighs/atom = 135.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141190880004, Press = 0.682487820267312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1947000 -9151.6259 -9151.6259 -9326.8109 -9326.8109 338.90727 338.90727 96530.229 96530.229 -472.26173 -472.26173 1948000 -9145.0544 -9145.0544 -9317.9821 -9317.9821 334.54036 334.54036 96463.998 96463.998 -1464.5678 -1464.5678 Loop time of 18.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.481 | 18.481 | 18.481 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042137 | 0.042137 | 0.042137 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6950 ave 6950 max 6950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543192 ave 543192 max 543192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543192 Ave neighs/atom = 135.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140660057823, Press = 0.685418427947339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1948000 -9145.0544 -9145.0544 -9317.9821 -9317.9821 334.54036 334.54036 96463.998 96463.998 -1464.5678 -1464.5678 1949000 -9144.7075 -9144.7075 -9319.8896 -9319.8896 338.90174 338.90174 96470.612 96470.612 -70.338444 -70.338444 Loop time of 17.586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.913 ns/day, 4.885 hours/ns, 56.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.38 | 17.38 | 17.38 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04123 | 0.04123 | 0.04123 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.83 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543560 ave 543560 max 543560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543560 Ave neighs/atom = 135.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.140896687273, Press = 0.705899407822613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1949000 -9144.7075 -9144.7075 -9319.8896 -9319.8896 338.90174 338.90174 96470.612 96470.612 -70.338444 -70.338444 1950000 -9146.168 -9146.168 -9320.8652 -9320.8652 337.96356 337.96356 96574.712 96574.712 -1095.7838 -1095.7838 Loop time of 17.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.954 hours/ns, 56.068 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.628 | 17.628 | 17.628 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041405 | 0.041405 | 0.041405 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.83 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6954 ave 6954 max 6954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543488 ave 543488 max 543488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543488 Ave neighs/atom = 135.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141383192146, Press = 0.684669140114287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1950000 -9146.168 -9146.168 -9320.8652 -9320.8652 337.96356 337.96356 96574.712 96574.712 -1095.7838 -1095.7838 1951000 -9151.3147 -9151.3147 -9321.3937 -9321.3937 329.0293 329.0293 96451.686 96451.686 56.469547 56.469547 Loop time of 18.146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04162 | 0.04162 | 0.04162 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.82 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542928 ave 542928 max 542928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542928 Ave neighs/atom = 135.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142056219828, Press = 0.679786382070035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1951000 -9151.3147 -9151.3147 -9321.3937 -9321.3937 329.0293 329.0293 96451.686 96451.686 56.469547 56.469547 1952000 -9154.6026 -9154.6026 -9322.0537 -9322.0537 323.94561 323.94561 96500.85 96500.85 -212.28604 -212.28604 Loop time of 18.4011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.111 hours/ns, 54.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543570 ave 543570 max 543570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543570 Ave neighs/atom = 135.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141575576911, Press = 0.688867596762974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1952000 -9154.6026 -9154.6026 -9322.0537 -9322.0537 323.94561 323.94561 96500.85 96500.85 -212.28604 -212.28604 1953000 -9149.1467 -9149.1467 -9320.4142 -9320.4142 331.32862 331.32862 96457.566 96457.566 2128.517 2128.517 Loop time of 17.8145 on 1 procs for 1000 steps with 4000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.607 | 17.607 | 17.607 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.83 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543578 ave 543578 max 543578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543578 Ave neighs/atom = 135.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.141301382868, Press = 0.693674252528099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1953000 -9149.1467 -9149.1467 -9320.4142 -9320.4142 331.32862 331.32862 96457.566 96457.566 2128.517 2128.517 1954000 -9147.7435 -9147.7435 -9319.5033 -9319.5033 332.28096 332.28096 96455.201 96455.201 -1502.4559 -1502.4559 Loop time of 18.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042366 | 0.042366 | 0.042366 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543800 ave 543800 max 543800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543800 Ave neighs/atom = 135.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142029648978, Press = 0.672097567129986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1954000 -9147.7435 -9147.7435 -9319.5033 -9319.5033 332.28096 332.28096 96455.201 96455.201 -1502.4559 -1502.4559 1955000 -9143.16 -9143.16 -9314.5396 -9314.5396 331.54555 331.54555 96530.097 96530.097 -1397.1516 -1397.1516 Loop time of 19.2298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.003 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.79 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543756 ave 543756 max 543756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543756 Ave neighs/atom = 135.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142839258419, Press = 0.676912790031137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1955000 -9143.16 -9143.16 -9314.5396 -9314.5396 331.54555 331.54555 96530.097 96530.097 -1397.1516 -1397.1516 1956000 -9148.1126 -9148.1126 -9320.1651 -9320.1651 332.84711 332.84711 96480.71 96480.71 297.14603 297.14603 Loop time of 17.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.36 | 17.36 | 17.36 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041099 | 0.041099 | 0.041099 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.84 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543234 ave 543234 max 543234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543234 Ave neighs/atom = 135.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143973985171, Press = 0.690931850854105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1956000 -9148.1126 -9148.1126 -9320.1651 -9320.1651 332.84711 332.84711 96480.71 96480.71 297.14603 297.14603 1957000 -9144.157 -9144.157 -9318.4836 -9318.4836 337.24665 337.24665 96508.834 96508.834 -874.92318 -874.92318 Loop time of 18.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.844 | 17.844 | 17.844 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041683 | 0.041683 | 0.041683 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.83 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543238 ave 543238 max 543238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543238 Ave neighs/atom = 135.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144114795179, Press = 0.682769990923852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1957000 -9144.157 -9144.157 -9318.4836 -9318.4836 337.24665 337.24665 96508.834 96508.834 -874.92318 -874.92318 1958000 -9150.5687 -9150.5687 -9318.0914 -9318.0914 324.08406 324.08406 96511.195 96511.195 -864.86101 -864.86101 Loop time of 18.7148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.199 hours/ns, 53.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042885 | 0.042885 | 0.042885 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543324 ave 543324 max 543324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543324 Ave neighs/atom = 135.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144079564809, Press = 0.689871042444833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1958000 -9150.5687 -9150.5687 -9318.0914 -9318.0914 324.08406 324.08406 96511.195 96511.195 -864.86101 -864.86101 1959000 -9146.696 -9146.696 -9320.9815 -9320.9815 337.16721 337.16721 96428.04 96428.04 1342.6518 1342.6518 Loop time of 18.4121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.312 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.83 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543318 ave 543318 max 543318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543318 Ave neighs/atom = 135.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144015987215, Press = 0.693488823168546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1959000 -9146.696 -9146.696 -9320.9815 -9320.9815 337.16721 337.16721 96428.04 96428.04 1342.6518 1342.6518 1960000 -9154.1343 -9154.1343 -9321.0445 -9321.0445 322.89918 322.89918 96532.587 96532.587 -162.33959 -162.33959 Loop time of 19.193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.959 | 18.959 | 18.959 | 0.0 | 98.78 Neigh | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.10 Comm | 0.042889 | 0.042889 | 0.042889 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543482 ave 543482 max 543482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543482 Ave neighs/atom = 135.87 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143083927497, Press = 0.696348940170113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1960000 -9154.1343 -9154.1343 -9321.0445 -9321.0445 322.89918 322.89918 96532.587 96532.587 -162.33959 -162.33959 1961000 -9146.6362 -9146.6362 -9316.8269 -9316.8269 329.24559 329.24559 96477.646 96477.646 1709.8971 1709.8971 Loop time of 17.8778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041711 | 0.041711 | 0.041711 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.83 Other | | 0.01815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543178 ave 543178 max 543178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543178 Ave neighs/atom = 135.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14216619474, Press = 0.673656447765928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1961000 -9146.6362 -9146.6362 -9316.8269 -9316.8269 329.24559 329.24559 96477.646 96477.646 1709.8971 1709.8971 1962000 -9150.4748 -9150.4748 -9323.2454 -9323.2454 334.23649 334.23649 96497.393 96497.393 66.676044 66.676044 Loop time of 18.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.057 | 18.057 | 18.057 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041801 | 0.041801 | 0.041801 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543496 ave 543496 max 543496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543496 Ave neighs/atom = 135.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142360646579, Press = 0.706373021459507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1962000 -9150.4748 -9150.4748 -9323.2454 -9323.2454 334.23649 334.23649 96497.393 96497.393 66.676044 66.676044 1963000 -9144.8198 -9144.8198 -9317.2491 -9317.2491 333.57612 333.57612 96478.91 96478.91 1273.3395 1273.3395 Loop time of 17.6415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.898 ns/day, 4.900 hours/ns, 56.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.435 | 17.435 | 17.435 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 0.83 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543268 ave 543268 max 543268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543268 Ave neighs/atom = 135.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142881787931, Press = 0.683138240294657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1963000 -9144.8198 -9144.8198 -9317.2491 -9317.2491 333.57612 333.57612 96478.91 96478.91 1273.3395 1273.3395 1964000 -9149.6616 -9149.6616 -9322.6379 -9322.6379 334.63452 334.63452 96491.614 96491.614 2190.5981 2190.5981 Loop time of 18.4979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.060 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041945 | 0.041945 | 0.041945 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543286 ave 543286 max 543286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543286 Ave neighs/atom = 135.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143438543797, Press = 0.693591190079164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1964000 -9149.6616 -9149.6616 -9322.6379 -9322.6379 334.63452 334.63452 96491.614 96491.614 2190.5981 2190.5981 1965000 -9141.5369 -9141.5369 -9315.8374 -9315.8374 337.19611 337.19611 96549.651 96549.651 -1138.2005 -1138.2005 Loop time of 17.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.635 | 17.635 | 17.635 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.83 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543140 ave 543140 max 543140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543140 Ave neighs/atom = 135.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.144435400068, Press = 0.678316676599784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1965000 -9141.5369 -9141.5369 -9315.8374 -9315.8374 337.19611 337.19611 96549.651 96549.651 -1138.2005 -1138.2005 1966000 -9149.5515 -9149.5515 -9320.9701 -9320.9701 331.62089 331.62089 96472.546 96472.546 1902.3416 1902.3416 Loop time of 18.965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.751 | 18.751 | 18.751 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042692 | 0.042692 | 0.042692 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542966 ave 542966 max 542966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542966 Ave neighs/atom = 135.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145145912226, Press = 0.666408170393083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1966000 -9149.5515 -9149.5515 -9320.9701 -9320.9701 331.62089 331.62089 96472.546 96472.546 1902.3416 1902.3416 1967000 -9143.2234 -9143.2234 -9313.0883 -9313.0883 328.61518 328.61518 96427.841 96427.841 865.85989 865.85989 Loop time of 18.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543504 ave 543504 max 543504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543504 Ave neighs/atom = 135.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14480231616, Press = 0.668425896080916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1967000 -9143.2234 -9143.2234 -9313.0883 -9313.0883 328.61518 328.61518 96427.841 96427.841 865.85989 865.85989 1968000 -9149.1278 -9149.1278 -9320.8223 -9320.8223 332.15455 332.15455 96463.036 96463.036 3574.7764 3574.7764 Loop time of 18.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042176 | 0.042176 | 0.042176 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6978 ave 6978 max 6978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543990 ave 543990 max 543990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543990 Ave neighs/atom = 135.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145467623322, Press = 0.68160829958553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1968000 -9149.1278 -9149.1278 -9320.8223 -9320.8223 332.15455 332.15455 96463.036 96463.036 3574.7764 3574.7764 1969000 -9145.4569 -9145.4569 -9323.8293 -9323.8293 345.07353 345.07353 96461.133 96461.133 1616.4796 1616.4796 Loop time of 18.3884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.16 | 18.16 | 18.16 | 0.0 | 98.76 Neigh | 0.018448 | 0.018448 | 0.018448 | 0.0 | 0.10 Comm | 0.041949 | 0.041949 | 0.041949 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6966 ave 6966 max 6966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543152 ave 543152 max 543152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543152 Ave neighs/atom = 135.788 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14516482916, Press = 0.686601727282388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1969000 -9145.4569 -9145.4569 -9323.8293 -9323.8293 345.07353 345.07353 96461.133 96461.133 1616.4796 1616.4796 1970000 -9142.7702 -9142.7702 -9319.1947 -9319.1947 341.3053 341.3053 96484.488 96484.488 2106.8985 2106.8985 Loop time of 18.063 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.017 hours/ns, 55.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 98.75 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 0.10 Comm | 0.041824 | 0.041824 | 0.041824 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.82 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6961 ave 6961 max 6961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543206 ave 543206 max 543206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543206 Ave neighs/atom = 135.802 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145236995676, Press = 0.681506699919532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1970000 -9142.7702 -9142.7702 -9319.1947 -9319.1947 341.3053 341.3053 96484.488 96484.488 2106.8985 2106.8985 1971000 -9148.209 -9148.209 -9318.3045 -9318.3045 329.06125 329.06125 96511.704 96511.704 836.57312 836.57312 Loop time of 18.438 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.227 | 18.227 | 18.227 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042135 | 0.042135 | 0.042135 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543442 ave 543442 max 543442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543442 Ave neighs/atom = 135.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146039247556, Press = 0.674015447282206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1971000 -9148.209 -9148.209 -9318.3045 -9318.3045 329.06125 329.06125 96511.704 96511.704 836.57312 836.57312 1972000 -9139.5472 -9139.5472 -9313.2154 -9313.2154 335.97304 335.97304 96400.867 96400.867 1408.6679 1408.6679 Loop time of 17.7974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.589 | 17.589 | 17.589 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041601 | 0.041601 | 0.041601 | 0.0 | 0.23 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.83 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6951 ave 6951 max 6951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543122 ave 543122 max 543122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543122 Ave neighs/atom = 135.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146644824052, Press = 0.673815205601969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1972000 -9139.5472 -9139.5472 -9313.2154 -9313.2154 335.97304 335.97304 96400.867 96400.867 1408.6679 1408.6679 1973000 -9149.2626 -9149.2626 -9320.5251 -9320.5251 331.31895 331.31895 96477.25 96477.25 836.52458 836.52458 Loop time of 18.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.852 | 17.852 | 17.852 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04201 | 0.04201 | 0.04201 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.82 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543894 ave 543894 max 543894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543894 Ave neighs/atom = 135.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.147305859288, Press = 0.683534604192903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1973000 -9149.2626 -9149.2626 -9320.5251 -9320.5251 331.31895 331.31895 96477.25 96477.25 836.52458 836.52458 1974000 -9151.5689 -9151.5689 -9320.8664 -9320.8664 327.51758 327.51758 96462.52 96462.52 31.674974 31.674974 Loop time of 18.3735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042137 | 0.042137 | 0.042137 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543368 ave 543368 max 543368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543368 Ave neighs/atom = 135.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14784946765, Press = 0.685469303237144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1974000 -9151.5689 -9151.5689 -9320.8664 -9320.8664 327.51758 327.51758 96462.52 96462.52 31.674974 31.674974 1975000 -9146.7963 -9146.7963 -9319.6192 -9319.6192 334.33772 334.33772 96503.377 96503.377 -668.2276 -668.2276 Loop time of 17.5569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.35 | 17.35 | 17.35 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042306 | 0.042306 | 0.042306 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 0.83 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6965 ave 6965 max 6965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543460 ave 543460 max 543460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543460 Ave neighs/atom = 135.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14757072542, Press = 0.672095404071761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1975000 -9146.7963 -9146.7963 -9319.6192 -9319.6192 334.33772 334.33772 96503.377 96503.377 -668.2276 -668.2276 1976000 -9146.979 -9146.979 -9320.3234 -9320.3234 335.34651 335.34651 96463.177 96463.177 778.78405 778.78405 Loop time of 17.9767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.767 | 17.767 | 17.767 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041595 | 0.041595 | 0.041595 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.83 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543178 ave 543178 max 543178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543178 Ave neighs/atom = 135.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146878227767, Press = 0.674883700644233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1976000 -9146.979 -9146.979 -9320.3234 -9320.3234 335.34651 335.34651 96463.177 96463.177 778.78405 778.78405 1977000 -9148.8905 -9148.8905 -9321.7364 -9321.7364 334.38224 334.38224 96477.516 96477.516 954.75941 954.75941 Loop time of 18.0224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.812 | 17.812 | 17.812 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041782 | 0.041782 | 0.041782 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.83 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6959 ave 6959 max 6959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543628 ave 543628 max 543628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543628 Ave neighs/atom = 135.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14750405669, Press = 0.674539998314037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1977000 -9148.8905 -9148.8905 -9321.7364 -9321.7364 334.38224 334.38224 96477.516 96477.516 954.75941 954.75941 1978000 -9144.4486 -9144.4486 -9317.542 -9317.542 334.86085 334.86085 96522.976 96522.976 70.219272 70.219272 Loop time of 18.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042198 | 0.042198 | 0.042198 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543378 ave 543378 max 543378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543378 Ave neighs/atom = 135.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.14825317136, Press = 0.675209053797314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1978000 -9144.4486 -9144.4486 -9317.542 -9317.542 334.86085 334.86085 96522.976 96522.976 70.219272 70.219272 1979000 -9150.5463 -9150.5463 -9319.5527 -9319.5527 326.95424 326.95424 96503.032 96503.032 -871.59662 -871.59662 Loop time of 18.1179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.033 hours/ns, 55.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041736 | 0.041736 | 0.041736 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.82 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543226 ave 543226 max 543226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543226 Ave neighs/atom = 135.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148817880287, Press = 0.682608171606141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1979000 -9150.5463 -9150.5463 -9319.5527 -9319.5527 326.95424 326.95424 96503.032 96503.032 -871.59662 -871.59662 1980000 -9147.9931 -9147.9931 -9321.9692 -9321.9692 336.5685 336.5685 96473.007 96473.007 -84.311042 -84.311042 Loop time of 19.7768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.369 ns/day, 5.494 hours/ns, 50.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.558 | 19.558 | 19.558 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043816 | 0.043816 | 0.043816 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.79 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543112 ave 543112 max 543112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543112 Ave neighs/atom = 135.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.148900273421, Press = 0.675321723033779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1980000 -9147.9931 -9147.9931 -9321.9692 -9321.9692 336.5685 336.5685 96473.007 96473.007 -84.311042 -84.311042 1981000 -9146.192 -9146.192 -9320.3369 -9320.3369 336.89515 336.89515 96551.288 96551.288 2990.7156 2990.7156 Loop time of 18.3179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042131 | 0.042131 | 0.042131 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6960 ave 6960 max 6960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543568 ave 543568 max 543568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543568 Ave neighs/atom = 135.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149361583091, Press = 0.668307622842166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1981000 -9146.192 -9146.192 -9320.3369 -9320.3369 336.89515 336.89515 96551.288 96551.288 2990.7156 2990.7156 1982000 -9148.5249 -9148.5249 -9322.5819 -9322.5819 336.7249 336.7249 96455.055 96455.055 -603.99991 -603.99991 Loop time of 17.7676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.863 ns/day, 4.935 hours/ns, 56.282 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.56 | 17.56 | 17.56 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041544 | 0.041544 | 0.041544 | 0.0 | 0.23 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.83 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542814 ave 542814 max 542814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542814 Ave neighs/atom = 135.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149126890632, Press = 0.693670735755254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1982000 -9148.5249 -9148.5249 -9322.5819 -9322.5819 336.7249 336.7249 96455.055 96455.055 -603.99991 -603.99991 1983000 -9140.8331 -9140.8331 -9314.2459 -9314.2459 335.47877 335.47877 96510.087 96510.087 -1003.6729 -1003.6729 Loop time of 18.3728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.104 hours/ns, 54.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.76 Neigh | 0.01892 | 0.01892 | 0.01892 | 0.0 | 0.10 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543196 ave 543196 max 543196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543196 Ave neighs/atom = 135.799 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150251541241, Press = 0.661942496834801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1983000 -9140.8331 -9140.8331 -9314.2459 -9314.2459 335.47877 335.47877 96510.087 96510.087 -1003.6729 -1003.6729 1984000 -9147.6213 -9147.6213 -9318.9562 -9318.9562 331.459 331.459 96466.518 96466.518 -2638.0429 -2638.0429 Loop time of 18.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6952 ave 6952 max 6952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543188 ave 543188 max 543188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543188 Ave neighs/atom = 135.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150474344476, Press = 0.660096412166947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1984000 -9147.6213 -9147.6213 -9318.9562 -9318.9562 331.459 331.459 96466.518 96466.518 -2638.0429 -2638.0429 1985000 -9145.3812 -9145.3812 -9323.1258 -9323.1258 343.85896 343.85896 96497.794 96497.794 -652.98491 -652.98491 Loop time of 18.7695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543578 ave 543578 max 543578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543578 Ave neighs/atom = 135.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150618197911, Press = 0.661276020855907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1985000 -9145.3812 -9145.3812 -9323.1258 -9323.1258 343.85896 343.85896 96497.794 96497.794 -652.98491 -652.98491 1986000 -9149.7368 -9149.7368 -9323.562 -9323.562 336.27663 336.27663 96510.963 96510.963 -1735.0232 -1735.0232 Loop time of 17.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.653 | 17.653 | 17.653 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041155 | 0.041155 | 0.041155 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.83 Other | | 0.01815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6945 ave 6945 max 6945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543120 ave 543120 max 543120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543120 Ave neighs/atom = 135.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150353589769, Press = 0.667248036117294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1986000 -9149.7368 -9149.7368 -9323.562 -9323.562 336.27663 336.27663 96510.963 96510.963 -1735.0232 -1735.0232 1987000 -9145.1053 -9145.1053 -9316.6869 -9316.6869 331.93616 331.93616 96529.275 96529.275 1307.1222 1307.1222 Loop time of 17.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.838 ns/day, 4.960 hours/ns, 56.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.65 | 17.65 | 17.65 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041303 | 0.041303 | 0.041303 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.83 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543338 ave 543338 max 543338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543338 Ave neighs/atom = 135.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.150250720013, Press = 0.672247918396963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1987000 -9145.1053 -9145.1053 -9316.6869 -9316.6869 331.93616 331.93616 96529.275 96529.275 1307.1222 1307.1222 1988000 -9148.2436 -9148.2436 -9319.7125 -9319.7125 331.71818 331.71818 96612.108 96612.108 -2405.5853 -2405.5853 Loop time of 18.1222 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.034 hours/ns, 55.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.913 | 17.913 | 17.913 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042026 | 0.042026 | 0.042026 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.82 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543178 ave 543178 max 543178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543178 Ave neighs/atom = 135.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151432506246, Press = 0.656883395460346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1988000 -9148.2436 -9148.2436 -9319.7125 -9319.7125 331.71818 331.71818 96612.108 96612.108 -2405.5853 -2405.5853 1989000 -9143.8958 -9143.8958 -9318.4873 -9318.4873 337.75913 337.75913 96561.653 96561.653 1378.2596 1378.2596 Loop time of 18.5831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042116 | 0.042116 | 0.042116 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542638 ave 542638 max 542638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542638 Ave neighs/atom = 135.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151455827196, Press = 0.658721797218661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1989000 -9143.8958 -9143.8958 -9318.4873 -9318.4873 337.75913 337.75913 96561.653 96561.653 1378.2596 1378.2596 1990000 -9150.1554 -9150.1554 -9321.5277 -9321.5277 331.53122 331.53122 96561.706 96561.706 112.84372 112.84372 Loop time of 18.4249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042413 | 0.042413 | 0.042413 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543020 ave 543020 max 543020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543020 Ave neighs/atom = 135.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151552534156, Press = 0.654177168898738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1990000 -9150.1554 -9150.1554 -9321.5277 -9321.5277 331.53122 331.53122 96561.706 96561.706 112.84372 112.84372 1991000 -9150.7465 -9150.7465 -9320.8092 -9320.8092 328.99781 328.99781 96613.551 96613.551 -735.30442 -735.30442 Loop time of 18.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.233 hours/ns, 53.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.607 | 18.607 | 18.607 | 0.0 | 98.77 Neigh | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.10 Comm | 0.042769 | 0.042769 | 0.042769 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542246 ave 542246 max 542246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542246 Ave neighs/atom = 135.561 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151930280222, Press = 0.654722497555131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1991000 -9150.7465 -9150.7465 -9320.8092 -9320.8092 328.99781 328.99781 96613.551 96613.551 -735.30442 -735.30442 1992000 -9150.2037 -9150.2037 -9322.7882 -9322.7882 333.87648 333.87648 96570.17 96570.17 -2037.7577 -2037.7577 Loop time of 18.3199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.109 | 18.109 | 18.109 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.82 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542640 ave 542640 max 542640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542640 Ave neighs/atom = 135.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151220458977, Press = 0.654197413526715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1992000 -9150.2037 -9150.2037 -9322.7882 -9322.7882 333.87648 333.87648 96570.17 96570.17 -2037.7577 -2037.7577 1993000 -9143.3991 -9143.3991 -9316.6571 -9316.6571 335.17924 335.17924 96451.06 96451.06 2931.6521 2931.6521 Loop time of 17.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 4.901 ns/day, 4.897 hours/ns, 56.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.403 | 17.403 | 17.403 | 0.0 | 98.72 Neigh | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.10 Comm | 0.041721 | 0.041721 | 0.041721 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.84 Other | | 0.01805 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543018 ave 543018 max 543018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543018 Ave neighs/atom = 135.755 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151645434554, Press = 0.672349606530661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1993000 -9143.3991 -9143.3991 -9316.6571 -9316.6571 335.17924 335.17924 96451.06 96451.06 2931.6521 2931.6521 1994000 -9149.1054 -9149.1054 -9320.7919 -9320.7919 332.13913 332.13913 96557.934 96557.934 -613.87156 -613.87156 Loop time of 18.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.859 | 17.859 | 17.859 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041749 | 0.041749 | 0.041749 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543580 ave 543580 max 543580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543580 Ave neighs/atom = 135.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152143545312, Press = 0.650944023445832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1994000 -9149.1054 -9149.1054 -9320.7919 -9320.7919 332.13913 332.13913 96557.934 96557.934 -613.87156 -613.87156 1995000 -9146.3223 -9146.3223 -9316.5591 -9316.5591 329.3346 329.3346 96568.918 96568.918 -1301.5533 -1301.5533 Loop time of 18.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041986 | 0.041986 | 0.041986 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.82 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542918 ave 542918 max 542918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542918 Ave neighs/atom = 135.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153302972957, Press = 0.675084310482465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1995000 -9146.3223 -9146.3223 -9316.5591 -9316.5591 329.3346 329.3346 96568.918 96568.918 -1301.5533 -1301.5533 1996000 -9146.1664 -9146.1664 -9317.9982 -9317.9982 332.42025 332.42025 96477.039 96477.039 4786.4009 4786.4009 Loop time of 18.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.134 hours/ns, 54.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042197 | 0.042197 | 0.042197 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542980 ave 542980 max 542980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542980 Ave neighs/atom = 135.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15383656696, Press = 0.67587134421184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1996000 -9146.1664 -9146.1664 -9317.9982 -9317.9982 332.42025 332.42025 96477.039 96477.039 4786.4009 4786.4009 1997000 -9150.5539 -9150.5539 -9319.7636 -9319.7636 327.34766 327.34766 96456.653 96456.653 -113.30619 -113.30619 Loop time of 18.5827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04225 | 0.04225 | 0.04225 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6948 ave 6948 max 6948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543570 ave 543570 max 543570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543570 Ave neighs/atom = 135.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154927401317, Press = 0.643537233430069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1997000 -9150.5539 -9150.5539 -9319.7636 -9319.7636 327.34766 327.34766 96456.653 96456.653 -113.30619 -113.30619 1998000 -9155.1672 -9155.1672 -9325.1735 -9325.1735 328.88872 328.88872 96465.579 96465.579 449.28511 449.28511 Loop time of 18.1545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042033 | 0.042033 | 0.042033 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6970 ave 6970 max 6970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543440 ave 543440 max 543440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543440 Ave neighs/atom = 135.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154490314725, Press = 0.667822127783278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1998000 -9155.1672 -9155.1672 -9325.1735 -9325.1735 328.88872 328.88872 96465.579 96465.579 449.28511 449.28511 1999000 -9146.1642 -9146.1642 -9318.2252 -9318.2252 332.86353 332.86353 96489.457 96489.457 765.99213 765.99213 Loop time of 18.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.738 | 18.738 | 18.738 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042559 | 0.042559 | 0.042559 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6956 ave 6956 max 6956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543676 ave 543676 max 543676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543676 Ave neighs/atom = 135.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.154113530425, Press = 0.658805073211531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1999000 -9146.1642 -9146.1642 -9318.2252 -9318.2252 332.86353 332.86353 96489.457 96489.457 765.99213 765.99213 2000000 -9152.4153 -9152.4153 -9322.489 -9322.489 329.01911 329.01911 96490.665 96490.665 -3506.5603 -3506.5603 Loop time of 18.6032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042566 | 0.042566 | 0.042566 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6971 ave 6971 max 6971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543408 ave 543408 max 543408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543408 Ave neighs/atom = 135.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153305461297, Press = 0.652422248908906 next a jump SELF top label break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print 'not_converged' file output/vol_T333.15.out not_converged print "LAMMPS calculation completed" LAMMPS calculation completed quit 0