# 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 ${latticeconst_converted} lattice fcc 2.57097213715315 Lattice spacing in x,y,z = 2.57097 2.57097 2.57097 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (25.7097 25.7097 25.7097) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00048399 secs variable mass_converted equal 58.6934*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 11762.515 11762.515 11631.659 11631.659 253.15 253.15 16993.863 16993.863 19647157 19647157 1000 -6369.0703 -6369.0703 -6628.3051 -6628.3051 501.50728 501.50728 63638.351 63638.351 2619.1579 2619.1579 Loop time of 123.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.273 hours/ns, 8.105 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 | 119.13 | 119.13 | 119.13 | 0.0 | 96.55 Neigh | 3.3343 | 3.3343 | 3.3343 | 0.0 | 2.70 Comm | 0.21177 | 0.21177 | 0.21177 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.52979 | 0.52979 | 0.52979 | 0.0 | 0.43 Other | | 0.1802 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816132 ave 816132 max 816132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816132 Ave neighs/atom = 204.033 Neighbor list builds = 32 Dangerous builds = 6 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6369.0703 -6369.0703 -6628.3051 -6628.3051 501.50728 501.50728 63638.351 63638.351 2619.1579 2619.1579 2000 -7238.9239 -7238.9239 -7374.3765 -7374.3765 262.04212 262.04212 68466.035 68466.035 3806.1856 3806.1856 Loop time of 82.0027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.779 hours/ns, 12.195 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.675 | 80.675 | 80.675 | 0.0 | 98.38 Neigh | 0.56846 | 0.56846 | 0.56846 | 0.0 | 0.69 Comm | 0.20706 | 0.20706 | 0.20706 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51081 | 0.51081 | 0.51081 | 0.0 | 0.62 Other | | 0.04104 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757520 ave 757520 max 757520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757520 Ave neighs/atom = 189.38 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7238.9239 -7238.9239 -7374.3765 -7374.3765 262.04212 262.04212 68466.035 68466.035 3806.1856 3806.1856 3000 -7548.0332 -7548.0332 -7681.9336 -7681.9336 259.03951 259.03951 71650.75 71650.75 706.17246 706.17246 Loop time of 77.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.444 hours/ns, 12.954 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.286 | 76.286 | 76.286 | 0.0 | 98.82 Neigh | 0.41557 | 0.41557 | 0.41557 | 0.0 | 0.54 Comm | 0.075212 | 0.075212 | 0.075212 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34037 | 0.34037 | 0.34037 | 0.0 | 0.44 Other | | 0.08085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020 ave 8020 max 8020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 722430 ave 722430 max 722430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722430 Ave neighs/atom = 180.607 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7548.0332 -7548.0332 -7681.9336 -7681.9336 259.03951 259.03951 71650.75 71650.75 706.17246 706.17246 4000 -7759.7203 -7759.7203 -7890.0692 -7890.0692 252.16883 252.16883 73977.325 73977.325 -1426.9261 -1426.9261 Loop time of 70.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.512 hours/ns, 14.237 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.395 | 69.395 | 69.395 | 0.0 | 98.80 Neigh | 0.34398 | 0.34398 | 0.34398 | 0.0 | 0.49 Comm | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32915 | 0.32915 | 0.32915 | 0.0 | 0.47 Other | | 0.02072 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 701076 ave 701076 max 701076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 701076 Ave neighs/atom = 175.269 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7759.7203 -7759.7203 -7890.0692 -7890.0692 252.16883 252.16883 73977.325 73977.325 -1426.9261 -1426.9261 5000 -7885.1205 -7885.1205 -8015.7099 -8015.7099 252.63405 252.63405 75347.997 75347.997 1628.9967 1628.9967 Loop time of 66.1782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.383 hours/ns, 15.111 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.476 | 65.476 | 65.476 | 0.0 | 98.94 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 0.27 Comm | 0.0937 | 0.0937 | 0.0937 | 0.0 | 0.14 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39085 | 0.39085 | 0.39085 | 0.0 | 0.59 Other | | 0.04115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688296 ave 688296 max 688296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688296 Ave neighs/atom = 172.074 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.833845953221, Press = 169.904189419169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7885.1205 -7885.1205 -8015.7099 -8015.7099 252.63405 252.63405 75347.997 75347.997 1628.9967 1628.9967 6000 -7982.7761 -7982.7761 -8114.6046 -8114.6046 255.03117 255.03117 76437.071 76437.071 2946.5481 2946.5481 Loop time of 64.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.889 hours/ns, 15.528 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.662 | 63.662 | 63.662 | 0.0 | 98.86 Neigh | 0.20967 | 0.20967 | 0.20967 | 0.0 | 0.33 Comm | 0.092747 | 0.092747 | 0.092747 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37381 | 0.37381 | 0.37381 | 0.0 | 0.58 Other | | 0.06094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7804 ave 7804 max 7804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678924 ave 678924 max 678924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678924 Ave neighs/atom = 169.731 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.151259920425, Press = 171.996704743395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7982.7761 -7982.7761 -8114.6046 -8114.6046 255.03117 255.03117 76437.071 76437.071 2946.5481 2946.5481 7000 -8049.8119 -8049.8119 -8179.169 -8179.169 250.25001 250.25001 77181.436 77181.436 1631.523 1631.523 Loop time of 61.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.161 hours/ns, 16.187 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.106 | 61.106 | 61.106 | 0.0 | 98.91 Neigh | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.32 Comm | 0.092778 | 0.092778 | 0.092778 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3237 | 0.3237 | 0.3237 | 0.0 | 0.52 Other | | 0.061 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7777 ave 7777 max 7777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 674512 ave 674512 max 674512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674512 Ave neighs/atom = 168.628 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167582502782, Press = 132.869822609804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8049.8119 -8049.8119 -8179.169 -8179.169 250.25001 250.25001 77181.436 77181.436 1631.523 1631.523 8000 -8113.1754 -8113.1754 -8244.1864 -8244.1864 253.4498 253.4498 78168.938 78168.938 960.256 960.256 Loop time of 59.8124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.615 hours/ns, 16.719 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.148 | 59.148 | 59.148 | 0.0 | 98.89 Neigh | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.25 Comm | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32918 | 0.32918 | 0.32918 | 0.0 | 0.55 Other | | 0.02116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7736 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665666 ave 665666 max 665666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665666 Ave neighs/atom = 166.417 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171184128561, Press = 127.797674118767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8113.1754 -8113.1754 -8244.1864 -8244.1864 253.4498 253.4498 78168.938 78168.938 960.256 960.256 9000 -8156.8648 -8156.8648 -8289.8388 -8289.8388 257.2472 257.2472 78919.111 78919.111 -2015.7501 -2015.7501 Loop time of 56.4685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.686 hours/ns, 17.709 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.73 | 55.73 | 55.73 | 0.0 | 98.69 Neigh | 0.195 | 0.195 | 0.195 | 0.0 | 0.35 Comm | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34988 | 0.34988 | 0.34988 | 0.0 | 0.62 Other | | 0.04107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712 ave 7712 max 7712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658350 ave 658350 max 658350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658350 Ave neighs/atom = 164.588 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195345474306, Press = 107.171016307587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8156.8648 -8156.8648 -8289.8388 -8289.8388 257.2472 257.2472 78919.111 78919.111 -2015.7501 -2015.7501 10000 -8214.9245 -8214.9245 -8347.332 -8347.332 256.1513 256.1513 79558.312 79558.312 202.63617 202.63617 Loop time of 58.5355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.260 hours/ns, 17.084 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.946 | 57.946 | 57.946 | 0.0 | 98.99 Neigh | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.23 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28367 | 0.28367 | 0.28367 | 0.0 | 0.48 Other | | 0.0208 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 654590 ave 654590 max 654590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654590 Ave neighs/atom = 163.648 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.215776606017, Press = 105.568926153323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8214.9245 -8214.9245 -8347.332 -8347.332 256.1513 256.1513 79558.312 79558.312 202.63617 202.63617 11000 -8272.5259 -8272.5259 -8402.7886 -8402.7886 252.00202 252.00202 80296.675 80296.675 1247.42 1247.42 Loop time of 56.9222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.812 hours/ns, 17.568 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.237 | 56.237 | 56.237 | 0.0 | 98.80 Neigh | 0.27195 | 0.27195 | 0.27195 | 0.0 | 0.48 Comm | 0.079537 | 0.079537 | 0.079537 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3135 | 0.3135 | 0.3135 | 0.0 | 0.55 Other | | 0.02048 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 647824 ave 647824 max 647824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647824 Ave neighs/atom = 161.956 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.157762343663, Press = 101.317107176601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8272.5259 -8272.5259 -8402.7886 -8402.7886 252.00202 252.00202 80296.675 80296.675 1247.42 1247.42 12000 -8305.5907 -8305.5907 -8435.6183 -8435.6183 251.5473 251.5473 80839.038 80839.038 -1083.8871 -1083.8871 Loop time of 57.9465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.096 hours/ns, 17.257 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.238 | 57.238 | 57.238 | 0.0 | 98.78 Neigh | 0.14492 | 0.14492 | 0.14492 | 0.0 | 0.25 Comm | 0.192 | 0.192 | 0.192 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31106 | 0.31106 | 0.31106 | 0.0 | 0.54 Other | | 0.06095 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7627 ave 7627 max 7627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 644530 ave 644530 max 644530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 644530 Ave neighs/atom = 161.132 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.106875756705, Press = 88.7248638169923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8305.5907 -8305.5907 -8435.6183 -8435.6183 251.5473 251.5473 80839.038 80839.038 -1083.8871 -1083.8871 13000 -8336.0376 -8336.0376 -8463.8207 -8463.8207 247.2051 247.2051 81321.51 81321.51 1040.2342 1040.2342 Loop time of 56.2209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.617 hours/ns, 17.787 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.418 | 55.418 | 55.418 | 0.0 | 98.57 Neigh | 0.19732 | 0.19732 | 0.19732 | 0.0 | 0.35 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39386 | 0.39386 | 0.39386 | 0.0 | 0.70 Other | | 0.0608 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7570 ave 7570 max 7570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 639970 ave 639970 max 639970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639970 Ave neighs/atom = 159.993 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.147095827635, Press = 80.1402686543696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8336.0376 -8336.0376 -8463.8207 -8463.8207 247.2051 247.2051 81321.51 81321.51 1040.2342 1040.2342 14000 -8357.7639 -8357.7639 -8490.8912 -8490.8912 257.5437 257.5437 81817.642 81817.642 -602.43973 -602.43973 Loop time of 54.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.197 hours/ns, 18.278 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.048 | 54.048 | 54.048 | 0.0 | 98.79 Neigh | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.26 Comm | 0.095023 | 0.095023 | 0.095023 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36332 | 0.36332 | 0.36332 | 0.0 | 0.66 Other | | 0.06077 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7559 ave 7559 max 7559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635964 ave 635964 max 635964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635964 Ave neighs/atom = 158.991 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.15025700368, Press = 78.5617117021581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8357.7639 -8357.7639 -8490.8912 -8490.8912 257.5437 257.5437 81817.642 81817.642 -602.43973 -602.43973 15000 -8402.1856 -8402.1856 -8530.8605 -8530.8605 248.93023 248.93023 82305.539 82305.539 3658.727 3658.727 Loop time of 55.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.330 hours/ns, 18.119 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.452 | 54.452 | 54.452 | 0.0 | 98.66 Neigh | 0.16763 | 0.16763 | 0.16763 | 0.0 | 0.30 Comm | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.368 | 0.368 | 0.368 | 0.0 | 0.67 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7537 ave 7537 max 7537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632388 ave 632388 max 632388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632388 Ave neighs/atom = 158.097 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.200025612221, Press = 76.5829317493959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8402.1856 -8402.1856 -8530.8605 -8530.8605 248.93023 248.93023 82305.539 82305.539 3658.727 3658.727 16000 -8418.9447 -8418.9447 -8552.9374 -8552.9374 259.21793 259.21793 82709.268 82709.268 -54.181511 -54.181511 Loop time of 54.2946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.082 hours/ns, 18.418 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.534 | 53.534 | 53.534 | 0.0 | 98.60 Neigh | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.27 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46181 | 0.46181 | 0.46181 | 0.0 | 0.85 Other | | 0.04068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7532 ave 7532 max 7532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629624 ave 629624 max 629624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629624 Ave neighs/atom = 157.406 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.103390917146, Press = 68.1961957203121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8418.9447 -8418.9447 -8552.9374 -8552.9374 259.21793 259.21793 82709.268 82709.268 -54.181511 -54.181511 17000 -8453.9233 -8453.9233 -8582.436 -8582.436 248.61664 248.61664 82924.209 82924.209 -580.99827 -580.99827 Loop time of 56.1289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.591 hours/ns, 17.816 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.546 | 55.546 | 55.546 | 0.0 | 98.96 Neigh | 0.088635 | 0.088635 | 0.088635 | 0.0 | 0.16 Comm | 0.078898 | 0.078898 | 0.078898 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37416 | 0.37416 | 0.37416 | 0.0 | 0.67 Other | | 0.04099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628308 ave 628308 max 628308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628308 Ave neighs/atom = 157.077 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180128296513, Press = 61.2628020366848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8453.9233 -8453.9233 -8582.436 -8582.436 248.61664 248.61664 82924.209 82924.209 -580.99827 -580.99827 18000 -8458.0899 -8458.0899 -8591.5736 -8591.5736 258.23327 258.23327 83208.455 83208.455 1102.5161 1102.5161 Loop time of 55.2496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.347 hours/ns, 18.100 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.714 | 54.714 | 54.714 | 0.0 | 99.03 Neigh | 0.097496 | 0.097496 | 0.097496 | 0.0 | 0.18 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2661 | 0.2661 | 0.2661 | 0.0 | 0.48 Other | | 0.06109 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625932 ave 625932 max 625932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625932 Ave neighs/atom = 156.483 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.146860873801, Press = 59.6886610956695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8458.0899 -8458.0899 -8591.5736 -8591.5736 258.23327 258.23327 83208.455 83208.455 1102.5161 1102.5161 19000 -8486.9563 -8486.9563 -8616.2459 -8616.2459 250.11967 250.11967 83544.647 83544.647 -1137.6598 -1137.6598 Loop time of 54.5772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.160 hours/ns, 18.323 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.866 | 53.866 | 53.866 | 0.0 | 98.70 Neigh | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.20 Comm | 0.17054 | 0.17054 | 0.17054 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 0.68 Other | | 0.06092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7496 ave 7496 max 7496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623786 ave 623786 max 623786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623786 Ave neighs/atom = 155.946 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168409954746, Press = 57.3285995164444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8486.9563 -8486.9563 -8616.2459 -8616.2459 250.11967 250.11967 83544.647 83544.647 -1137.6598 -1137.6598 20000 -8500.9043 -8500.9043 -8634.5223 -8634.5223 258.49307 258.49307 83771.878 83771.878 180.62957 180.62957 Loop time of 56.1709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.603 hours/ns, 17.803 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.579 | 55.579 | 55.579 | 0.0 | 98.95 Neigh | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.24 Comm | 0.09065 | 0.09065 | 0.09065 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34389 | 0.34389 | 0.34389 | 0.0 | 0.61 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7494 ave 7494 max 7494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621758 ave 621758 max 621758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621758 Ave neighs/atom = 155.44 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176474630385, Press = 54.1477492469578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8500.9043 -8500.9043 -8634.5223 -8634.5223 258.49307 258.49307 83771.878 83771.878 180.62957 180.62957 21000 -8518.9076 -8518.9076 -8648.6062 -8648.6062 250.91065 250.91065 84008.281 84008.281 1353.2883 1353.2883 Loop time of 53.4443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.711 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.821 | 52.821 | 52.821 | 0.0 | 98.83 Neigh | 0.096912 | 0.096912 | 0.096912 | 0.0 | 0.18 Comm | 0.090431 | 0.090431 | 0.090431 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3749 | 0.3749 | 0.3749 | 0.0 | 0.70 Other | | 0.06103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498 ave 7498 max 7498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620350 ave 620350 max 620350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620350 Ave neighs/atom = 155.088 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.143117110528, Press = 51.7529820825801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8518.9076 -8518.9076 -8648.6062 -8648.6062 250.91065 250.91065 84008.281 84008.281 1353.2883 1353.2883 22000 -8521.3002 -8521.3002 -8654.1493 -8654.1493 257.00552 257.00552 84084.562 84084.562 445.92781 445.92781 Loop time of 54.869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.241 hours/ns, 18.225 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.115 | 54.115 | 54.115 | 0.0 | 98.63 Neigh | 0.097501 | 0.097501 | 0.097501 | 0.0 | 0.18 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.20 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.48486 | 0.48486 | 0.48486 | 0.0 | 0.88 Other | | 0.06095 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619166 ave 619166 max 619166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619166 Ave neighs/atom = 154.792 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160607083735, Press = 48.0341539454939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8521.3002 -8521.3002 -8654.1493 -8654.1493 257.00552 257.00552 84084.562 84084.562 445.92781 445.92781 23000 -8537.9931 -8537.9931 -8667.1937 -8667.1937 249.94723 249.94723 84177.908 84177.908 -1767.3118 -1767.3118 Loop time of 53.5612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.878 hours/ns, 18.670 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.968 | 52.968 | 52.968 | 0.0 | 98.89 Neigh | 0.09677 | 0.09677 | 0.09677 | 0.0 | 0.18 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34562 | 0.34562 | 0.34562 | 0.0 | 0.65 Other | | 0.02077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7493 ave 7493 max 7493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618114 ave 618114 max 618114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618114 Ave neighs/atom = 154.529 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.137530430812, Press = 44.8438698300743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8537.9931 -8537.9931 -8667.1937 -8667.1937 249.94723 249.94723 84177.908 84177.908 -1767.3118 -1767.3118 24000 -8546.093 -8546.093 -8674.8357 -8674.8357 249.06152 249.06152 84337.812 84337.812 -3020.4489 -3020.4489 Loop time of 61.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.168 hours/ns, 16.180 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.146 | 61.146 | 61.146 | 0.0 | 98.94 Neigh | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.22 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36231 | 0.36231 | 0.36231 | 0.0 | 0.59 Other | | 0.04075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617436 ave 617436 max 617436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617436 Ave neighs/atom = 154.359 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178586539042, Press = 42.4054940561731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8546.093 -8546.093 -8674.8357 -8674.8357 249.06152 249.06152 84337.812 84337.812 -3020.4489 -3020.4489 25000 -8547.7681 -8547.7681 -8681.9091 -8681.9091 259.50495 259.50495 84371.204 84371.204 -2309.985 -2309.985 Loop time of 62.9152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.476 hours/ns, 15.894 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.172 | 62.172 | 62.172 | 0.0 | 98.82 Neigh | 0.059094 | 0.059094 | 0.059094 | 0.0 | 0.09 Comm | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4925 | 0.4925 | 0.4925 | 0.0 | 0.78 Other | | 0.06117 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7501 ave 7501 max 7501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617664 ave 617664 max 617664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617664 Ave neighs/atom = 154.416 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.13670229132, Press = 41.4370349040692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8547.7681 -8547.7681 -8681.9091 -8681.9091 259.50495 259.50495 84371.204 84371.204 -2309.985 -2309.985 26000 -8559.9542 -8559.9542 -8688.4455 -8688.4455 248.57515 248.57515 84470.534 84470.534 -2243.3225 -2243.3225 Loop time of 63.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.520 hours/ns, 15.855 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.458 | 62.458 | 62.458 | 0.0 | 99.03 Neigh | 0.076359 | 0.076359 | 0.076359 | 0.0 | 0.12 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36694 | 0.36694 | 0.36694 | 0.0 | 0.58 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617192 ave 617192 max 617192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617192 Ave neighs/atom = 154.298 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161882524225, Press = 39.70450479174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8559.9542 -8559.9542 -8688.4455 -8688.4455 248.57515 248.57515 84470.534 84470.534 -2243.3225 -2243.3225 27000 -8553.5539 -8553.5539 -8687.5685 -8687.5685 259.26023 259.26023 84545.958 84545.958 -909.10425 -909.10425 Loop time of 63.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.679 hours/ns, 15.712 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.973 | 62.973 | 62.973 | 0.0 | 98.95 Neigh | 0.038808 | 0.038808 | 0.038808 | 0.0 | 0.06 Comm | 0.089264 | 0.089264 | 0.089264 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49247 | 0.49247 | 0.49247 | 0.0 | 0.77 Other | | 0.05085 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7471 ave 7471 max 7471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616928 ave 616928 max 616928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616928 Ave neighs/atom = 154.232 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16536203757, Press = 37.7397931992985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8553.5539 -8553.5539 -8687.5685 -8687.5685 259.26023 259.26023 84545.958 84545.958 -909.10425 -909.10425 28000 -8569.4338 -8569.4338 -8697.4724 -8697.4724 247.69946 247.69946 84683.334 84683.334 -2726.9888 -2726.9888 Loop time of 62.6614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.406 hours/ns, 15.959 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.001 | 62.001 | 62.001 | 0.0 | 98.95 Neigh | 0.057126 | 0.057126 | 0.057126 | 0.0 | 0.09 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47204 | 0.47204 | 0.47204 | 0.0 | 0.75 Other | | 0.06076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615270 ave 615270 max 615270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615270 Ave neighs/atom = 153.817 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.155153707793, Press = 36.5010009933035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8569.4338 -8569.4338 -8697.4724 -8697.4724 247.69946 247.69946 84683.334 84683.334 -2726.9888 -2726.9888 29000 -8561.677 -8561.677 -8694.5209 -8694.5209 256.99562 256.99562 84822.689 84822.689 -2261.2093 -2261.2093 Loop time of 62.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.239 hours/ns, 16.113 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.344 | 61.344 | 61.344 | 0.0 | 98.85 Neigh | 0.03856 | 0.03856 | 0.03856 | 0.0 | 0.06 Comm | 0.24398 | 0.24398 | 0.24398 | 0.0 | 0.39 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.41303 | 0.41303 | 0.41303 | 0.0 | 0.67 Other | | 0.02096 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7481 ave 7481 max 7481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614626 ave 614626 max 614626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614626 Ave neighs/atom = 153.656 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158836884075, Press = 34.8313903978451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8561.677 -8561.677 -8694.5209 -8694.5209 256.99562 256.99562 84822.689 84822.689 -2261.2093 -2261.2093 30000 -8578.1118 -8578.1118 -8706.541 -8706.541 248.45497 248.45497 84959.421 84959.421 -2195.367 -2195.367 Loop time of 61.67 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.131 hours/ns, 16.215 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.784 | 60.784 | 60.784 | 0.0 | 98.56 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.19 Comm | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42833 | 0.42833 | 0.42833 | 0.0 | 0.69 Other | | 0.0607 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7482 ave 7482 max 7482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613454 ave 613454 max 613454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613454 Ave neighs/atom = 153.363 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.144142843073, Press = 32.8619008480401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8578.1118 -8578.1118 -8706.541 -8706.541 248.45497 248.45497 84959.421 84959.421 -2195.367 -2195.367 31000 -8577.252 -8577.252 -8710.6408 -8710.6408 258.04965 258.04965 85185.319 85185.319 850.65925 850.65925 Loop time of 58.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.375 hours/ns, 16.964 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.305 | 58.305 | 58.305 | 0.0 | 98.91 Neigh | 0.076153 | 0.076153 | 0.076153 | 0.0 | 0.13 Comm | 0.089743 | 0.089743 | 0.089743 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43664 | 0.43664 | 0.43664 | 0.0 | 0.74 Other | | 0.04062 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611884 ave 611884 max 611884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611884 Ave neighs/atom = 152.971 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169755945966, Press = 33.4829365503176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8577.252 -8577.252 -8710.6408 -8710.6408 258.04965 258.04965 85185.319 85185.319 850.65925 850.65925 32000 -8590.6578 -8590.6578 -8719.2425 -8719.2425 248.75587 248.75587 85247.519 85247.519 -682.21186 -682.21186 Loop time of 59.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.736 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.935 | 58.935 | 58.935 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62617 | 0.62617 | 0.62617 | 0.0 | 1.05 Other | | 0.06115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7463 ave 7463 max 7463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611604 ave 611604 max 611604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611604 Ave neighs/atom = 152.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.14533669236, Press = 31.53582588598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8590.6578 -8590.6578 -8719.2425 -8719.2425 248.75587 248.75587 85247.519 85247.519 -682.21186 -682.21186 33000 -8593.2269 -8593.2269 -8725.9767 -8725.9767 256.81361 256.81361 85507.092 85507.092 3664.1139 3664.1139 Loop time of 59.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.459 | 58.459 | 58.459 | 0.0 | 98.72 Neigh | 0.09635 | 0.09635 | 0.09635 | 0.0 | 0.16 Comm | 0.06966 | 0.06966 | 0.06966 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54844 | 0.54844 | 0.54844 | 0.0 | 0.93 Other | | 0.04074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609648 ave 609648 max 609648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609648 Ave neighs/atom = 152.412 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169635124675, Press = 32.2856314459021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8593.2269 -8593.2269 -8725.9767 -8725.9767 256.81361 256.81361 85507.092 85507.092 3664.1139 3664.1139 34000 -8610.3454 -8610.3454 -8738.3473 -8738.3473 247.62846 247.62846 85673.191 85673.191 1541.2356 1541.2356 Loop time of 59.7218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.589 hours/ns, 16.744 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.128 | 59.128 | 59.128 | 0.0 | 99.01 Neigh | 0.058426 | 0.058426 | 0.058426 | 0.0 | 0.10 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3751 | 0.3751 | 0.3751 | 0.0 | 0.63 Other | | 0.05082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7447 ave 7447 max 7447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608526 ave 608526 max 608526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608526 Ave neighs/atom = 152.131 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.148784579763, Press = 30.4107849451824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8610.3454 -8610.3454 -8738.3473 -8738.3473 247.62846 247.62846 85673.191 85673.191 1541.2356 1541.2356 35000 -8610.5733 -8610.5733 -8743.3201 -8743.3201 256.8077 256.8077 85797.795 85797.795 -1444.4556 -1444.4556 Loop time of 59.9512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.653 hours/ns, 16.680 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.467 | 59.467 | 59.467 | 0.0 | 99.19 Neigh | 0.052298 | 0.052298 | 0.052298 | 0.0 | 0.09 Comm | 0.089296 | 0.089296 | 0.089296 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 0.50 Other | | 0.04061 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607214 ave 607214 max 607214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607214 Ave neighs/atom = 151.804 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.166072619529, Press = 28.1427174069438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8610.5733 -8610.5733 -8743.3201 -8743.3201 256.8077 256.8077 85797.795 85797.795 -1444.4556 -1444.4556 36000 -8625.5743 -8625.5743 -8755.7357 -8755.7357 251.80612 251.80612 85924.864 85924.864 34.174526 34.174526 Loop time of 60.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.870 hours/ns, 16.465 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.112 | 60.112 | 60.112 | 0.0 | 98.98 Neigh | 0.084204 | 0.084204 | 0.084204 | 0.0 | 0.14 Comm | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3464 | 0.3464 | 0.3464 | 0.0 | 0.57 Other | | 0.06082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448 ave 7448 max 7448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606812 ave 606812 max 606812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606812 Ave neighs/atom = 151.703 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.153007822659, Press = 27.6470275117431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8625.5743 -8625.5743 -8755.7357 -8755.7357 251.80612 251.80612 85924.864 85924.864 34.174526 34.174526 37000 -8630.3425 -8630.3425 -8758.9762 -8758.9762 248.85061 248.85061 86000.528 86000.528 -3033.266 -3033.266 Loop time of 58.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.192 hours/ns, 17.156 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.743 | 57.743 | 57.743 | 0.0 | 99.06 Neigh | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.06 Comm | 0.089026 | 0.089026 | 0.089026 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.381 | 0.381 | 0.381 | 0.0 | 0.65 Other | | 0.04082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605796 ave 605796 max 605796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605796 Ave neighs/atom = 151.449 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.154113223163, Press = 27.2680784356603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8630.3425 -8630.3425 -8758.9762 -8758.9762 248.85061 248.85061 86000.528 86000.528 -3033.266 -3033.266 38000 -8635.2343 -8635.2343 -8766.6088 -8766.6088 254.15286 254.15286 86073.059 86073.059 1003.2908 1003.2908 Loop time of 59.192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.442 hours/ns, 16.894 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.533 | 58.533 | 58.533 | 0.0 | 98.89 Neigh | 0.058891 | 0.058891 | 0.058891 | 0.0 | 0.10 Comm | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39097 | 0.39097 | 0.39097 | 0.0 | 0.66 Other | | 0.0405 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605118 ave 605118 max 605118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605118 Ave neighs/atom = 151.28 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165639895888, Press = 27.1274230508774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8635.2343 -8635.2343 -8766.6088 -8766.6088 254.15286 254.15286 86073.059 86073.059 1003.2908 1003.2908 39000 -8647.99 -8647.99 -8778.1413 -8778.1413 251.7865 251.7865 86236.818 86236.818 1060.7563 1060.7563 Loop time of 59.2113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.889 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.539 | 58.539 | 58.539 | 0.0 | 98.86 Neigh | 0.092481 | 0.092481 | 0.092481 | 0.0 | 0.16 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39031 | 0.39031 | 0.39031 | 0.0 | 0.66 Other | | 0.04058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7426 ave 7426 max 7426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604410 ave 604410 max 604410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604410 Ave neighs/atom = 151.102 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.162533183986, Press = 26.3680783312517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8647.99 -8647.99 -8778.1413 -8778.1413 251.7865 251.7865 86236.818 86236.818 1060.7563 1060.7563 40000 -8650.8832 -8650.8832 -8783.0398 -8783.0398 255.66589 255.66589 86258.437 86258.437 -2385.6826 -2385.6826 Loop time of 57.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.057 hours/ns, 17.300 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.256 | 57.256 | 57.256 | 0.0 | 99.05 Neigh | 0.107 | 0.107 | 0.107 | 0.0 | 0.19 Comm | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28178 | 0.28178 | 0.28178 | 0.0 | 0.49 Other | | 0.02069 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604640 ave 604640 max 604640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604640 Ave neighs/atom = 151.16 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.155483993946, Press = 25.1043494480401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8650.8832 -8650.8832 -8783.0398 -8783.0398 255.66589 255.66589 86258.437 86258.437 -2385.6826 -2385.6826 41000 -8663.9096 -8663.9096 -8791.5277 -8791.5277 246.88599 246.88599 86429.455 86429.455 -1492.3593 -1492.3593 Loop time of 57.334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.926 hours/ns, 17.442 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.607 | 56.607 | 56.607 | 0.0 | 98.73 Neigh | 0.095996 | 0.095996 | 0.095996 | 0.0 | 0.17 Comm | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4417 | 0.4417 | 0.4417 | 0.0 | 0.77 Other | | 0.05955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603168 ave 603168 max 603168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603168 Ave neighs/atom = 150.792 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161118769541, Press = 23.9532543498132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8663.9096 -8663.9096 -8791.5277 -8791.5277 246.88599 246.88599 86429.455 86429.455 -1492.3593 -1492.3593 42000 -8661.7179 -8661.7179 -8793.1761 -8793.1761 254.31486 254.31486 86475.332 86475.332 2002.1372 2002.1372 Loop time of 56.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.699 hours/ns, 17.694 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.037 | 56.037 | 56.037 | 0.0 | 99.15 Neigh | 0.046902 | 0.046902 | 0.046902 | 0.0 | 0.08 Comm | 0.048733 | 0.048733 | 0.048733 | 0.0 | 0.09 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34215 | 0.34215 | 0.34215 | 0.0 | 0.61 Other | | 0.03998 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7401 ave 7401 max 7401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602830 ave 602830 max 602830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602830 Ave neighs/atom = 150.708 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.154551584808, Press = 23.5164782814367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8661.7179 -8661.7179 -8793.1761 -8793.1761 254.31486 254.31486 86475.332 86475.332 2002.1372 2002.1372 43000 -8674.1671 -8674.1671 -8804.8814 -8804.8814 252.87576 252.87576 86600.871 86600.871 2599.1963 2599.1963 Loop time of 55.577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.438 hours/ns, 17.993 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.912 | 54.912 | 54.912 | 0.0 | 98.80 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.21 Comm | 0.13931 | 0.13931 | 0.13931 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 0.67 Other | | 0.04038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602228 ave 602228 max 602228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602228 Ave neighs/atom = 150.557 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159865396927, Press = 23.5517860435898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8674.1671 -8674.1671 -8804.8814 -8804.8814 252.87576 252.87576 86600.871 86600.871 2599.1963 2599.1963 44000 -8670.523 -8670.523 -8801.9213 -8801.9213 254.19885 254.19885 86590.764 86590.764 -1454.3328 -1454.3328 Loop time of 54.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.276 hours/ns, 18.183 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.439 | 54.439 | 54.439 | 0.0 | 98.99 Neigh | 0.058779 | 0.058779 | 0.058779 | 0.0 | 0.11 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32963 | 0.32963 | 0.32963 | 0.0 | 0.60 Other | | 0.04078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602158 ave 602158 max 602158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602158 Ave neighs/atom = 150.54 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.150557358682, Press = 22.1525010467593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8670.523 -8670.523 -8801.9213 -8801.9213 254.19885 254.19885 86590.764 86590.764 -1454.3328 -1454.3328 45000 -8682.7416 -8682.7416 -8809.8041 -8809.8041 245.81103 245.81103 86687.704 86687.704 -1895.417 -1895.417 Loop time of 55.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.313 hours/ns, 18.140 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.495 | 54.495 | 54.495 | 0.0 | 98.86 Neigh | 0.0399 | 0.0399 | 0.0399 | 0.0 | 0.07 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40155 | 0.40155 | 0.40155 | 0.0 | 0.73 Other | | 0.06064 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601692 ave 601692 max 601692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601692 Ave neighs/atom = 150.423 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160932524841, Press = 21.4482576926856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8682.7416 -8682.7416 -8809.8041 -8809.8041 245.81103 245.81103 86687.704 86687.704 -1895.417 -1895.417 46000 -8679.4924 -8679.4924 -8813.7334 -8813.7334 259.69816 259.69816 86720.81 86720.81 -2521.8948 -2521.8948 Loop time of 55.9935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.554 hours/ns, 17.859 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.206 | 55.206 | 55.206 | 0.0 | 98.59 Neigh | 0.084865 | 0.084865 | 0.084865 | 0.0 | 0.15 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43261 | 0.43261 | 0.43261 | 0.0 | 0.77 Other | | 0.1207 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601010 ave 601010 max 601010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601010 Ave neighs/atom = 150.252 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.156048905236, Press = 21.3722116913896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8679.4924 -8679.4924 -8813.7334 -8813.7334 259.69816 259.69816 86720.81 86720.81 -2521.8948 -2521.8948 47000 -8694.767 -8694.767 -8824.0006 -8824.0006 250.01114 250.01114 86809.864 86809.864 -1722.5588 -1722.5588 Loop time of 54.9416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.262 hours/ns, 18.201 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.389 | 54.389 | 54.389 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38272 | 0.38272 | 0.38272 | 0.0 | 0.70 Other | | 0.06121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600944 ave 600944 max 600944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600944 Ave neighs/atom = 150.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.153872401587, Press = 20.3719452331009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8694.767 -8694.767 -8824.0006 -8824.0006 250.01114 250.01114 86809.864 86809.864 -1722.5588 -1722.5588 48000 -8685.1844 -8685.1844 -8817.3249 -8817.3249 255.63485 255.63485 86838.016 86838.016 -2126.3985 -2126.3985 Loop time of 56.5501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.708 hours/ns, 17.683 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.862 | 55.862 | 55.862 | 0.0 | 98.78 Neigh | 0.038925 | 0.038925 | 0.038925 | 0.0 | 0.07 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49994 | 0.49994 | 0.49994 | 0.0 | 0.88 Other | | 0.04079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7408 ave 7408 max 7408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600506 ave 600506 max 600506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600506 Ave neighs/atom = 150.126 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157778310146, Press = 20.891310979363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8685.1844 -8685.1844 -8817.3249 -8817.3249 255.63485 255.63485 86838.016 86838.016 -2126.3985 -2126.3985 49000 -8696.8759 -8696.8759 -8825.1741 -8825.1741 248.20148 248.20148 86861.673 86861.673 -1734.5876 -1734.5876 Loop time of 55.039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.289 hours/ns, 18.169 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.37 | 54.37 | 54.37 | 0.0 | 98.79 Neigh | 0.057464 | 0.057464 | 0.057464 | 0.0 | 0.10 Comm | 0.18166 | 0.18166 | 0.18166 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34897 | 0.34897 | 0.34897 | 0.0 | 0.63 Other | | 0.08055 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600268 ave 600268 max 600268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600268 Ave neighs/atom = 150.067 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.151910507304, Press = 19.5856642998401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8696.8759 -8696.8759 -8825.1741 -8825.1741 248.20148 248.20148 86861.673 86861.673 -1734.5876 -1734.5876 50000 -8692.8387 -8692.8387 -8823.9478 -8823.9478 253.63961 253.63961 86994.824 86994.824 -1663.3445 -1663.3445 Loop time of 52.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.701 hours/ns, 18.896 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.283 | 52.283 | 52.283 | 0.0 | 98.79 Neigh | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.07 Comm | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32942 | 0.32942 | 0.32942 | 0.0 | 0.62 Other | | 0.06124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600354 ave 600354 max 600354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600354 Ave neighs/atom = 150.089 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164361717549, Press = 19.2550047580128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8692.8387 -8692.8387 -8823.9478 -8823.9478 253.63961 253.63961 86994.824 86994.824 -1663.3445 -1663.3445 51000 -8705.0608 -8705.0608 -8833.7459 -8833.7459 248.95 248.95 87024.194 87024.194 304.55796 304.55796 Loop time of 56.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.707 hours/ns, 17.685 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.749 | 55.749 | 55.749 | 0.0 | 98.59 Neigh | 0.095636 | 0.095636 | 0.095636 | 0.0 | 0.17 Comm | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48455 | 0.48455 | 0.48455 | 0.0 | 0.86 Other | | 0.1055 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598966 ave 598966 max 598966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598966 Ave neighs/atom = 149.742 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.151205068693, Press = 19.546731128181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8705.0608 -8705.0608 -8833.7459 -8833.7459 248.95 248.95 87024.194 87024.194 304.55796 304.55796 52000 -8704.3775 -8704.3775 -8835.2735 -8835.2735 253.2272 253.2272 87087.413 87087.413 -1042.0655 -1042.0655 Loop time of 54.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.248 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.167 | 54.167 | 54.167 | 0.0 | 98.84 Neigh | 0.082612 | 0.082612 | 0.082612 | 0.0 | 0.15 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32153 | 0.32153 | 0.32153 | 0.0 | 0.59 Other | | 0.07115 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598878 ave 598878 max 598878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598878 Ave neighs/atom = 149.72 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159675390617, Press = 17.8840866790622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8704.3775 -8704.3775 -8835.2735 -8835.2735 253.2272 253.2272 87087.413 87087.413 -1042.0655 -1042.0655 53000 -8709.4803 -8709.4803 -8840.4162 -8840.4162 253.30435 253.30435 87162.85 87162.85 -2665.5669 -2665.5669 Loop time of 56.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.758 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.801 | 55.801 | 55.801 | 0.0 | 99.09 Neigh | 0.057155 | 0.057155 | 0.057155 | 0.0 | 0.10 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28281 | 0.28281 | 0.28281 | 0.0 | 0.50 Other | | 0.04092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598544 ave 598544 max 598544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598544 Ave neighs/atom = 149.636 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152290772466, Press = 18.3709091235297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8709.4803 -8709.4803 -8840.4162 -8840.4162 253.30435 253.30435 87162.85 87162.85 -2665.5669 -2665.5669 54000 -8707.0379 -8707.0379 -8838.7432 -8838.7432 254.79276 254.79276 87191.735 87191.735 -1628.0429 -1628.0429 Loop time of 56.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.559 hours/ns, 17.854 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.45 | 55.45 | 55.45 | 0.0 | 99.00 Neigh | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.07 Comm | 0.06907 | 0.06907 | 0.06907 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37225 | 0.37225 | 0.37225 | 0.0 | 0.66 Other | | 0.08071 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597950 ave 597950 max 597950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597950 Ave neighs/atom = 149.488 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160742497653, Press = 17.7614148819403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8707.0379 -8707.0379 -8838.7432 -8838.7432 254.79276 254.79276 87191.735 87191.735 -1628.0429 -1628.0429 55000 -8714.3425 -8714.3425 -8844.2503 -8844.2503 251.31551 251.31551 87250.921 87250.921 -2586.2874 -2586.2874 Loop time of 55.389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.386 hours/ns, 18.054 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.855 | 54.855 | 54.855 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 0.66 Other | | 0.06076 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7373 ave 7373 max 7373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598354 ave 598354 max 598354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598354 Ave neighs/atom = 149.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.152282909977, Press = 17.7161221926296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8714.3425 -8714.3425 -8844.2503 -8844.2503 251.31551 251.31551 87250.921 87250.921 -2586.2874 -2586.2874 56000 -8711.3236 -8711.3236 -8844.8802 -8844.8802 258.37436 258.37436 87325.133 87325.133 -3990.3276 -3990.3276 Loop time of 53.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.960 hours/ns, 18.568 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.18 | 53.18 | 53.18 | 0.0 | 98.74 Neigh | 0.073157 | 0.073157 | 0.073157 | 0.0 | 0.14 Comm | 0.048703 | 0.048703 | 0.048703 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47049 | 0.47049 | 0.47049 | 0.0 | 0.87 Other | | 0.08386 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7381 ave 7381 max 7381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597008 ave 597008 max 597008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597008 Ave neighs/atom = 149.252 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.162980805535, Press = 17.418572984663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8711.3236 -8711.3236 -8844.8802 -8844.8802 258.37436 258.37436 87325.133 87325.133 -3990.3276 -3990.3276 57000 -8713.4502 -8713.4502 -8843.7119 -8843.7119 252.00005 252.00005 87357.883 87357.883 -2242.4243 -2242.4243 Loop time of 55.9708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.547 hours/ns, 17.866 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.318 | 55.318 | 55.318 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068587 | 0.068587 | 0.068587 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52303 | 0.52303 | 0.52303 | 0.0 | 0.93 Other | | 0.06084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7371 ave 7371 max 7371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597234 ave 597234 max 597234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597234 Ave neighs/atom = 149.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.14934782136, Press = 16.9832351517744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8713.4502 -8713.4502 -8843.7119 -8843.7119 252.00005 252.00005 87357.883 87357.883 -2242.4243 -2242.4243 58000 -8716.5941 -8716.5941 -8846.911 -8846.911 252.10695 252.10695 87280.096 87280.096 301.9577 301.9577 Loop time of 56.1237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.590 hours/ns, 17.818 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.652 | 55.652 | 55.652 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06926 | 0.06926 | 0.06926 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36204 | 0.36204 | 0.36204 | 0.0 | 0.65 Other | | 0.0406 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597230 ave 597230 max 597230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597230 Ave neighs/atom = 149.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161887279384, Press = 16.9550507652852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8716.5941 -8716.5941 -8846.911 -8846.911 252.10695 252.10695 87280.096 87280.096 301.9577 301.9577 59000 -8714.7018 -8714.7018 -8844.9111 -8844.9111 251.89877 251.89877 87290.883 87290.883 2526.4437 2526.4437 Loop time of 55.08 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.300 hours/ns, 18.155 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.391 | 54.391 | 54.391 | 0.0 | 98.75 Neigh | 0.05802 | 0.05802 | 0.05802 | 0.0 | 0.11 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44186 | 0.44186 | 0.44186 | 0.0 | 0.80 Other | | 0.06061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597056 ave 597056 max 597056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597056 Ave neighs/atom = 149.264 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148443185516, Press = 16.5799217932126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8714.7018 -8714.7018 -8844.9111 -8844.9111 251.89877 251.89877 87290.883 87290.883 2526.4437 2526.4437 60000 -8717.9818 -8717.9818 -8846.2187 -8846.2187 248.083 248.083 87300.699 87300.699 -1093.7762 -1093.7762 Loop time of 56.2685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.630 hours/ns, 17.772 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.909 | 55.909 | 55.909 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078505 | 0.078505 | 0.078505 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26073 | 0.26073 | 0.26073 | 0.0 | 0.46 Other | | 0.02056 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7389 ave 7389 max 7389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597446 ave 597446 max 597446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597446 Ave neighs/atom = 149.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16125870398, Press = 16.0367751670672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8717.9818 -8717.9818 -8846.2187 -8846.2187 248.083 248.083 87300.699 87300.699 -1093.7762 -1093.7762 61000 -8714.3666 -8714.3666 -8843.9119 -8843.9119 250.6143 250.6143 87372.913 87372.913 669.88077 669.88077 Loop time of 57.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.502 | 56.502 | 56.502 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088979 | 0.088979 | 0.088979 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51056 | 0.51056 | 0.51056 | 0.0 | 0.89 Other | | 0.04088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597334 ave 597334 max 597334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597334 Ave neighs/atom = 149.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15007495628, Press = 16.3329387909705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8714.3666 -8714.3666 -8843.9119 -8843.9119 250.6143 250.6143 87372.913 87372.913 669.88077 669.88077 62000 -8720.212 -8720.212 -8848.2335 -8848.2335 247.66642 247.66642 87353.436 87353.436 1341.5787 1341.5787 Loop time of 57.413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.948 hours/ns, 17.418 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.665 | 56.665 | 56.665 | 0.0 | 98.70 Neigh | 0.038684 | 0.038684 | 0.038684 | 0.0 | 0.07 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54023 | 0.54023 | 0.54023 | 0.0 | 0.94 Other | | 0.04058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7377 ave 7377 max 7377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596914 ave 596914 max 596914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596914 Ave neighs/atom = 149.228 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.156988835986, Press = 15.7799682442858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8720.212 -8720.212 -8848.2335 -8848.2335 247.66642 247.66642 87353.436 87353.436 1341.5787 1341.5787 63000 -8716.4116 -8716.4116 -8849.2821 -8849.2821 257.0469 257.0469 87358.809 87358.809 -763.17181 -763.17181 Loop time of 55.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.330 hours/ns, 18.120 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.708 | 54.708 | 54.708 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28157 | 0.28157 | 0.28157 | 0.0 | 0.51 Other | | 0.07066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596984 ave 596984 max 596984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596984 Ave neighs/atom = 149.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.154783967684, Press = 15.055957630235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8716.4116 -8716.4116 -8849.2821 -8849.2821 257.0469 257.0469 87358.809 87358.809 -763.17181 -763.17181 64000 -8718.2238 -8718.2238 -8849.0466 -8849.0466 253.08561 253.08561 87349.781 87349.781 3219.3365 3219.3365 Loop time of 55.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.485 hours/ns, 17.938 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.225 | 55.225 | 55.225 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35163 | 0.35163 | 0.35163 | 0.0 | 0.63 Other | | 0.06069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597050 ave 597050 max 597050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597050 Ave neighs/atom = 149.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.158708728877, Press = 15.2949096658711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8718.2238 -8718.2238 -8849.0466 -8849.0466 253.08561 253.08561 87349.781 87349.781 3219.3365 3219.3365 65000 -8714.4633 -8714.4633 -8848.2442 -8848.2442 258.80838 258.80838 87419.009 87419.009 432.56974 432.56974 Loop time of 53.6449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.901 hours/ns, 18.641 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.156 | 53.156 | 53.156 | 0.0 | 99.09 Neigh | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.07 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.52 Other | | 0.06049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7365 ave 7365 max 7365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596842 ave 596842 max 596842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596842 Ave neighs/atom = 149.21 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.155107270573, Press = 14.8124032056255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8714.4633 -8714.4633 -8848.2442 -8848.2442 258.80838 258.80838 87419.009 87419.009 432.56974 432.56974 66000 -8719.7367 -8719.7367 -8852.0868 -8852.0868 256.04022 256.04022 87464.942 87464.942 492.94973 492.94973 Loop time of 56.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.573 hours/ns, 17.837 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.46 | 55.46 | 55.46 | 0.0 | 98.92 Neigh | 0.036881 | 0.036881 | 0.036881 | 0.0 | 0.07 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39647 | 0.39647 | 0.39647 | 0.0 | 0.71 Other | | 0.02053 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596772 ave 596772 max 596772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596772 Ave neighs/atom = 149.193 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176656582356, Press = 14.6629540207537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8719.7367 -8719.7367 -8852.0868 -8852.0868 256.04022 256.04022 87464.942 87464.942 492.94973 492.94973 67000 -8723.6345 -8723.6345 -8853.7413 -8853.7413 251.70058 251.70058 87490.069 87490.069 -974.73422 -974.73422 Loop time of 55.1346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.315 hours/ns, 18.137 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.603 | 54.603 | 54.603 | 0.0 | 99.04 Neigh | 0.039232 | 0.039232 | 0.039232 | 0.0 | 0.07 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36267 | 0.36267 | 0.36267 | 0.0 | 0.66 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7381 ave 7381 max 7381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595912 ave 595912 max 595912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595912 Ave neighs/atom = 148.978 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188515914636, Press = 14.6831489497935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8723.6345 -8723.6345 -8853.7413 -8853.7413 251.70058 251.70058 87490.069 87490.069 -974.73422 -974.73422 68000 -8725.2824 -8725.2824 -8856.2703 -8856.2703 253.40495 253.40495 87528.064 87528.064 -649.68119 -649.68119 Loop time of 56.0799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.578 hours/ns, 17.832 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.472 | 55.472 | 55.472 | 0.0 | 98.92 Neigh | 0.034777 | 0.034777 | 0.034777 | 0.0 | 0.06 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37225 | 0.37225 | 0.37225 | 0.0 | 0.66 Other | | 0.0609 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595842 ave 595842 max 595842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595842 Ave neighs/atom = 148.96 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184074865691, Press = 14.2885214674767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8725.2824 -8725.2824 -8856.2703 -8856.2703 253.40495 253.40495 87528.064 87528.064 -649.68119 -649.68119 69000 -8728.6881 -8728.6881 -8856.1862 -8856.1862 246.65369 246.65369 87525.44 87525.44 -1984.095 -1984.095 Loop time of 54.9517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.264 hours/ns, 18.198 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.4 | 54.4 | 54.4 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40299 | 0.40299 | 0.40299 | 0.0 | 0.73 Other | | 0.02072 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596088 ave 596088 max 596088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596088 Ave neighs/atom = 149.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175323922475, Press = 13.5714323130416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8728.6881 -8728.6881 -8856.1862 -8856.1862 246.65369 246.65369 87525.44 87525.44 -1984.095 -1984.095 70000 -8722.7659 -8722.7659 -8856.5634 -8856.5634 258.84035 258.84035 87554.051 87554.051 -2106.8377 -2106.8377 Loop time of 54.8265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.230 hours/ns, 18.239 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.191 | 54.191 | 54.191 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44487 | 0.44487 | 0.44487 | 0.0 | 0.81 Other | | 0.06086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595658 ave 595658 max 595658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595658 Ave neighs/atom = 148.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188887821303, Press = 13.5640283551331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8722.7659 -8722.7659 -8856.5634 -8856.5634 258.84035 258.84035 87554.051 87554.051 -2106.8377 -2106.8377 71000 -8725.4938 -8725.4938 -8857.417 -8857.417 255.21428 255.21428 87500.19 87500.19 -1977.6928 -1977.6928 Loop time of 55.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.352 hours/ns, 18.094 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.479 | 54.479 | 54.479 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.63699 | 0.63699 | 0.63699 | 0.0 | 1.15 Other | | 0.02091 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595690 ave 595690 max 595690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595690 Ave neighs/atom = 148.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19305922109, Press = 13.7417996092532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8725.4938 -8725.4938 -8857.417 -8857.417 255.21428 255.21428 87500.19 87500.19 -1977.6928 -1977.6928 72000 -8726.6007 -8726.6007 -8860.7975 -8860.7975 259.61276 259.61276 87513.504 87513.504 626.20601 626.20601 Loop time of 55.7033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.473 hours/ns, 17.952 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.174 | 55.174 | 55.174 | 0.0 | 99.05 Neigh | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.03 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 0.61 Other | | 0.04052 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7358 ave 7358 max 7358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596288 ave 596288 max 596288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596288 Ave neighs/atom = 149.072 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188543172994, Press = 13.254480595771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8726.6007 -8726.6007 -8860.7975 -8860.7975 259.61276 259.61276 87513.504 87513.504 626.20601 626.20601 73000 -8731.7842 -8731.7842 -8863.6937 -8863.6937 255.18781 255.18781 87574.2 87574.2 -418.06979 -418.06979 Loop time of 55.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.417 hours/ns, 18.017 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.023 | 55.023 | 55.023 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069124 | 0.069124 | 0.069124 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36958 | 0.36958 | 0.36958 | 0.0 | 0.67 Other | | 0.04096 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7377 ave 7377 max 7377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595894 ave 595894 max 595894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595894 Ave neighs/atom = 148.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1960177166, Press = 13.2542748380499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8731.7842 -8731.7842 -8863.6937 -8863.6937 255.18781 255.18781 87574.2 87574.2 -418.06979 -418.06979 74000 -8728.5962 -8728.5962 -8862.1998 -8862.1998 258.46526 258.46526 87547.238 87547.238 1132.506 1132.506 Loop time of 56.3 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.639 hours/ns, 17.762 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.671 | 55.671 | 55.671 | 0.0 | 98.88 Neigh | 0.037528 | 0.037528 | 0.037528 | 0.0 | 0.07 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.68 Other | | 0.02071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595854 ave 595854 max 595854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595854 Ave neighs/atom = 148.964 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167946047835, Press = 12.5654725223467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8728.5962 -8728.5962 -8862.1998 -8862.1998 258.46526 258.46526 87547.238 87547.238 1132.506 1132.506 75000 -8734.2097 -8734.2097 -8866.0079 -8866.0079 254.97256 254.97256 87544.083 87544.083 1045.5407 1045.5407 Loop time of 57.1414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.572 | 56.572 | 56.572 | 0.0 | 99.00 Neigh | 0.036926 | 0.036926 | 0.036926 | 0.0 | 0.06 Comm | 0.088564 | 0.088564 | 0.088564 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38349 | 0.38349 | 0.38349 | 0.0 | 0.67 Other | | 0.06067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595442 ave 595442 max 595442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595442 Ave neighs/atom = 148.861 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161418736913, Press = 13.0481581747915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8734.2097 -8734.2097 -8866.0079 -8866.0079 254.97256 254.97256 87544.083 87544.083 1045.5407 1045.5407 76000 -8730.7036 -8730.7036 -8861.3403 -8861.3403 252.72557 252.72557 87569.566 87569.566 -422.49952 -422.49952 Loop time of 54.6736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.187 hours/ns, 18.290 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.985 | 53.985 | 53.985 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22863 | 0.22863 | 0.22863 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43886 | 0.43886 | 0.43886 | 0.0 | 0.80 Other | | 0.02063 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7380 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596060 ave 596060 max 596060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596060 Ave neighs/atom = 149.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.142676706913, Press = 12.3398989227937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8730.7036 -8730.7036 -8861.3403 -8861.3403 252.72557 252.72557 87569.566 87569.566 -422.49952 -422.49952 77000 -8739.0792 -8739.0792 -8869.2281 -8869.2281 251.78198 251.78198 87563.688 87563.688 542.67115 542.67115 Loop time of 61.4443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.275 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.057 | 61.057 | 61.057 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087646 | 0.087646 | 0.087646 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27929 | 0.27929 | 0.27929 | 0.0 | 0.45 Other | | 0.02065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595496 ave 595496 max 595496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595496 Ave neighs/atom = 148.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.130441914056, Press = 12.367942247861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8739.0792 -8739.0792 -8869.2281 -8869.2281 251.78198 251.78198 87563.688 87563.688 542.67115 542.67115 78000 -8729.8527 -8729.8527 -8861.4803 -8861.4803 254.64249 254.64249 87497.223 87497.223 2145.6207 2145.6207 Loop time of 63.3861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.607 hours/ns, 15.776 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.704 | 62.704 | 62.704 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51254 | 0.51254 | 0.51254 | 0.0 | 0.81 Other | | 0.06095 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382 ave 7382 max 7382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595684 ave 595684 max 595684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595684 Ave neighs/atom = 148.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.116869712999, Press = 12.3290257284084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8729.8527 -8729.8527 -8861.4803 -8861.4803 254.64249 254.64249 87497.223 87497.223 2145.6207 2145.6207 79000 -8736.1333 -8736.1333 -8866.2615 -8866.2615 251.74184 251.74184 87515.343 87515.343 1814.5747 1814.5747 Loop time of 60.9678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.935 hours/ns, 16.402 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.337 | 60.337 | 60.337 | 0.0 | 98.96 Neigh | 0.013131 | 0.013131 | 0.013131 | 0.0 | 0.02 Comm | 0.16805 | 0.16805 | 0.16805 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.42952 | 0.42952 | 0.42952 | 0.0 | 0.70 Other | | 0.02041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7370 ave 7370 max 7370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595378 ave 595378 max 595378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595378 Ave neighs/atom = 148.845 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.111434515595, Press = 12.1595971409184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8736.1333 -8736.1333 -8866.2615 -8866.2615 251.74184 251.74184 87515.343 87515.343 1814.5747 1814.5747 80000 -8739.9007 -8739.9007 -8869.1249 -8869.1249 249.99298 249.99298 87640.422 87640.422 -9.1458876 -9.1458876 Loop time of 60.7507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.875 hours/ns, 16.461 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.215 | 60.215 | 60.215 | 0.0 | 99.12 Neigh | 0.036068 | 0.036068 | 0.036068 | 0.0 | 0.06 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35027 | 0.35027 | 0.35027 | 0.0 | 0.58 Other | | 0.02056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594946 ave 594946 max 594946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594946 Ave neighs/atom = 148.737 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.114341800302, Press = 11.5576024252946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8739.9007 -8739.9007 -8869.1249 -8869.1249 249.99298 249.99298 87640.422 87640.422 -9.1458876 -9.1458876 81000 -8735.0234 -8735.0234 -8865.9459 -8865.9459 253.27855 253.27855 87637.13 87637.13 682.29122 682.29122 Loop time of 59.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.592 hours/ns, 16.741 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.993 | 58.993 | 58.993 | 0.0 | 98.76 Neigh | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.06 Comm | 0.098296 | 0.098296 | 0.098296 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58154 | 0.58154 | 0.58154 | 0.0 | 0.97 Other | | 0.0205 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595476 ave 595476 max 595476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595476 Ave neighs/atom = 148.869 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.136120313116, Press = 11.766781575266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8735.0234 -8735.0234 -8865.9459 -8865.9459 253.27855 253.27855 87637.13 87637.13 682.29122 682.29122 82000 -8739.3936 -8739.3936 -8869.7338 -8869.7338 252.15191 252.15191 87605.562 87605.562 -469.62079 -469.62079 Loop time of 59.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.627 hours/ns, 16.707 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.261 | 59.261 | 59.261 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42697 | 0.42697 | 0.42697 | 0.0 | 0.71 Other | | 0.04079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7364 ave 7364 max 7364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595054 ave 595054 max 595054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595054 Ave neighs/atom = 148.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.129433616544, Press = 11.5522713507833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8739.3936 -8739.3936 -8869.7338 -8869.7338 252.15191 252.15191 87605.562 87605.562 -469.62079 -469.62079 83000 -8734.1915 -8734.1915 -8866.9365 -8866.9365 256.80425 256.80425 87611.774 87611.774 1717.3485 1717.3485 Loop time of 67.4243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.729 hours/ns, 14.831 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.79 | 66.79 | 66.79 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45972 | 0.45972 | 0.45972 | 0.0 | 0.68 Other | | 0.06048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7355 ave 7355 max 7355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595252 ave 595252 max 595252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595252 Ave neighs/atom = 148.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.130555965205, Press = 11.053540945216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8734.1915 -8734.1915 -8866.9365 -8866.9365 256.80425 256.80425 87611.774 87611.774 1717.3485 1717.3485 84000 -8738.8647 -8738.8647 -8869.8233 -8869.8233 253.34833 253.34833 87645.965 87645.965 1860.6519 1860.6519 Loop time of 68.2685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.963 hours/ns, 14.648 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.792 | 67.792 | 67.792 | 0.0 | 99.30 Neigh | 0.058556 | 0.058556 | 0.058556 | 0.0 | 0.09 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29008 | 0.29008 | 0.29008 | 0.0 | 0.42 Other | | 0.02032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7373 ave 7373 max 7373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594282 ave 594282 max 594282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594282 Ave neighs/atom = 148.571 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.146455537778, Press = 11.2779378842448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8738.8647 -8738.8647 -8869.8233 -8869.8233 253.34833 253.34833 87645.965 87645.965 1860.6519 1860.6519 85000 -8744.5521 -8744.5521 -8873.4206 -8873.4206 249.30476 249.30476 87759.517 87759.517 -787.2309 -787.2309 Loop time of 67.8799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.856 hours/ns, 14.732 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.122 | 67.122 | 67.122 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19436 | 0.19436 | 0.19436 | 0.0 | 0.29 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.48979 | 0.48979 | 0.48979 | 0.0 | 0.72 Other | | 0.07421 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7358 ave 7358 max 7358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595184 ave 595184 max 595184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595184 Ave neighs/atom = 148.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.132973612069, Press = 11.0270086065871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8744.5521 -8744.5521 -8873.4206 -8873.4206 249.30476 249.30476 87759.517 87759.517 -787.2309 -787.2309 86000 -8742.8932 -8742.8932 -8872.9042 -8872.9042 251.51508 251.51508 87791.961 87791.961 -1913.6991 -1913.6991 Loop time of 67.7644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.823 hours/ns, 14.757 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.914 | 66.914 | 66.914 | 0.0 | 98.75 Neigh | 0.058812 | 0.058812 | 0.058812 | 0.0 | 0.09 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.61147 | 0.61147 | 0.61147 | 0.0 | 0.90 Other | | 0.05225 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593840 ave 593840 max 593840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593840 Ave neighs/atom = 148.46 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.13468028364, Press = 11.1372302068108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8742.8932 -8742.8932 -8872.9042 -8872.9042 251.51508 251.51508 87791.961 87791.961 -1913.6991 -1913.6991 87000 -8743.8485 -8743.8485 -8874.2839 -8874.2839 252.33621 252.33621 87799.501 87799.501 -171.24402 -171.24402 Loop time of 67.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.739 hours/ns, 14.824 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.636 | 66.636 | 66.636 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6115 | 0.6115 | 0.6115 | 0.0 | 0.91 Other | | 0.08052 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7341 ave 7341 max 7341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593840 ave 593840 max 593840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593840 Ave neighs/atom = 148.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.114587071073, Press = 10.7091085523342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8743.8485 -8743.8485 -8874.2839 -8874.2839 252.33621 252.33621 87799.501 87799.501 -171.24402 -171.24402 88000 -8745.0036 -8745.0036 -8878.2992 -8878.2992 257.86935 257.86935 87804.949 87804.949 -1818.4061 -1818.4061 Loop time of 67.8254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.840 hours/ns, 14.744 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.244 | 67.244 | 67.244 | 0.0 | 99.14 Neigh | 0.056016 | 0.056016 | 0.056016 | 0.0 | 0.08 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33718 | 0.33718 | 0.33718 | 0.0 | 0.50 Other | | 0.06032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593674 ave 593674 max 593674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593674 Ave neighs/atom = 148.418 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.11054475229, Press = 10.6332244124883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8745.0036 -8745.0036 -8878.2992 -8878.2992 257.86935 257.86935 87804.949 87804.949 -1818.4061 -1818.4061 89000 -8744.5264 -8744.5264 -8875.0053 -8875.0053 252.4203 252.4203 87840.108 87840.108 -1350.9959 -1350.9959 Loop time of 67.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.663 hours/ns, 14.884 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.402 | 66.402 | 66.402 | 0.0 | 98.83 Neigh | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.17 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49454 | 0.49454 | 0.49454 | 0.0 | 0.74 Other | | 0.06808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7356 ave 7356 max 7356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594036 ave 594036 max 594036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594036 Ave neighs/atom = 148.509 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090318124293, Press = 10.5314179439911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8744.5264 -8744.5264 -8875.0053 -8875.0053 252.4203 252.4203 87840.108 87840.108 -1350.9959 -1350.9959 90000 -8750.9472 -8750.9472 -8880.433 -8880.433 250.49902 250.49902 87858.03 87858.03 -2343.4855 -2343.4855 Loop time of 64.1283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.153 | 63.153 | 63.153 | 0.0 | 98.48 Neigh | 0.054499 | 0.054499 | 0.054499 | 0.0 | 0.08 Comm | 0.2286 | 0.2286 | 0.2286 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5919 | 0.5919 | 0.5919 | 0.0 | 0.92 Other | | 0.1005 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7368 ave 7368 max 7368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593926 ave 593926 max 593926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593926 Ave neighs/atom = 148.482 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.095791083714, Press = 10.2221744102234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8750.9472 -8750.9472 -8880.433 -8880.433 250.49902 250.49902 87858.03 87858.03 -2343.4855 -2343.4855 91000 -8750.0438 -8750.0438 -8880.9558 -8880.9558 253.25819 253.25819 87829.942 87829.942 27.2004 27.2004 Loop time of 65.6063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.224 hours/ns, 15.242 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.757 | 64.757 | 64.757 | 0.0 | 98.70 Neigh | 0.058914 | 0.058914 | 0.058914 | 0.0 | 0.09 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62161 | 0.62161 | 0.62161 | 0.0 | 0.95 Other | | 0.04045 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593088 ave 593088 max 593088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593088 Ave neighs/atom = 148.272 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.079341261422, Press = 10.1179664045592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8750.0438 -8750.0438 -8880.9558 -8880.9558 253.25819 253.25819 87829.942 87829.942 27.2004 27.2004 92000 -8752.0984 -8752.0984 -8883.1049 -8883.1049 253.44092 253.44092 87890.155 87890.155 -0.36827963 -0.36827963 Loop time of 65.8673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.296 hours/ns, 15.182 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.209 | 65.209 | 65.209 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17835 | 0.17835 | 0.17835 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43966 | 0.43966 | 0.43966 | 0.0 | 0.67 Other | | 0.04073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593958 ave 593958 max 593958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593958 Ave neighs/atom = 148.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.075200655145, Press = 10.1248599937992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8752.0984 -8752.0984 -8883.1049 -8883.1049 253.44092 253.44092 87890.155 87890.155 -0.36827963 -0.36827963 93000 -8749.2738 -8749.2738 -8879.1524 -8879.1524 251.25889 251.25889 87943.202 87943.202 -1719.1359 -1719.1359 Loop time of 65.8781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.299 hours/ns, 15.180 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.103 | 65.103 | 65.103 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17344 | 0.17344 | 0.17344 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5008 | 0.5008 | 0.5008 | 0.0 | 0.76 Other | | 0.1009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7359 ave 7359 max 7359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593666 ave 593666 max 593666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593666 Ave neighs/atom = 148.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.084154904349, Press = 9.8769386057295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8749.2738 -8749.2738 -8879.1524 -8879.1524 251.25889 251.25889 87943.202 87943.202 -1719.1359 -1719.1359 94000 -8751.1263 -8751.1263 -8882.518 -8882.518 254.18628 254.18628 87904.09 87904.09 2347.4294 2347.4294 Loop time of 62.8745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.465 hours/ns, 15.905 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.182 | 62.182 | 62.182 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4809 | 0.4809 | 0.4809 | 0.0 | 0.76 Other | | 0.09081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593200 ave 593200 max 593200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593200 Ave neighs/atom = 148.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.101487956617, Press = 10.1420337423032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8751.1263 -8751.1263 -8882.518 -8882.518 254.18628 254.18628 87904.09 87904.09 2347.4294 2347.4294 95000 -8753.6996 -8753.6996 -8883.442 -8883.442 250.99551 250.99551 87902.495 87902.495 33.093613 33.093613 Loop time of 62.7078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.419 hours/ns, 15.947 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.07 | 62.07 | 62.07 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37963 | 0.37963 | 0.37963 | 0.0 | 0.61 Other | | 0.1306 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7347 ave 7347 max 7347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593450 ave 593450 max 593450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593450 Ave neighs/atom = 148.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121783984272, Press = 9.88905440582868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8753.6996 -8753.6996 -8883.442 -8883.442 250.99551 250.99551 87902.495 87902.495 33.093613 33.093613 96000 -8754.2859 -8754.2859 -8883.0872 -8883.0872 249.17481 249.17481 87936.327 87936.327 494.02488 494.02488 Loop time of 60.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.704 hours/ns, 16.629 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.482 | 59.482 | 59.482 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21801 | 0.21801 | 0.21801 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.41373 | 0.41373 | 0.41373 | 0.0 | 0.69 Other | | 0.02057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7370 ave 7370 max 7370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593396 ave 593396 max 593396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593396 Ave neighs/atom = 148.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.13052049858, Press = 9.96842102770789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8754.2859 -8754.2859 -8883.0872 -8883.0872 249.17481 249.17481 87936.327 87936.327 494.02488 494.02488 97000 -8748.562 -8748.562 -8882.1136 -8882.1136 258.36451 258.36451 87924.423 87924.423 649.27638 649.27638 Loop time of 61.5854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.107 hours/ns, 16.238 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.895 | 60.895 | 60.895 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51083 | 0.51083 | 0.51083 | 0.0 | 0.83 Other | | 0.04047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7359 ave 7359 max 7359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593148 ave 593148 max 593148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593148 Ave neighs/atom = 148.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.131115630006, Press = 9.64828751307831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8748.562 -8748.562 -8882.1136 -8882.1136 258.36451 258.36451 87924.423 87924.423 649.27638 649.27638 98000 -8751.5038 -8751.5038 -8882.0324 -8882.0324 252.5163 252.5163 87990.366 87990.366 -108.66672 -108.66672 Loop time of 61.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.973 hours/ns, 16.365 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.595 | 60.595 | 60.595 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068011 | 0.068011 | 0.068011 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 0.62 Other | | 0.06061 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593360 ave 593360 max 593360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593360 Ave neighs/atom = 148.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.149895085348, Press = 9.25051899445609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8751.5038 -8751.5038 -8882.0324 -8882.0324 252.5163 252.5163 87990.366 87990.366 -108.66672 -108.66672 99000 -8756.0748 -8756.0748 -8886.6522 -8886.6522 252.61086 252.61086 88074.023 88074.023 -1824.0466 -1824.0466 Loop time of 61.38 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.050 hours/ns, 16.292 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.728 | 60.728 | 60.728 | 0.0 | 98.94 Neigh | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.17 Comm | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38026 | 0.38026 | 0.38026 | 0.0 | 0.62 Other | | 0.04024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592448 ave 592448 max 592448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592448 Ave neighs/atom = 148.112 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.155922933888, Press = 9.29976196305225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8756.0748 -8756.0748 -8886.6522 -8886.6522 252.61086 252.61086 88074.023 88074.023 -1824.0466 -1824.0466 100000 -8760.6797 -8760.6797 -8888.4133 -8888.4133 247.10922 247.10922 88093.729 88093.729 2170.8972 2170.8972 Loop time of 60.7399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.872 hours/ns, 16.464 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.071 | 60.071 | 60.071 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45997 | 0.45997 | 0.45997 | 0.0 | 0.76 Other | | 0.06056 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592210 ave 592210 max 592210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592210 Ave neighs/atom = 148.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157692129292, Press = 9.36750660225469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8760.6797 -8760.6797 -8888.4133 -8888.4133 247.10922 247.10922 88093.729 88093.729 2170.8972 2170.8972 101000 -8756.6314 -8756.6314 -8886.4494 -8886.4494 251.14173 251.14173 88094.671 88094.671 2352.9391 2352.9391 Loop time of 58.352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.209 hours/ns, 17.137 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.653 | 57.653 | 57.653 | 0.0 | 98.80 Neigh | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.07 Comm | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.47014 | 0.47014 | 0.47014 | 0.0 | 0.81 Other | | 0.02033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7341 ave 7341 max 7341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592270 ave 592270 max 592270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592270 Ave neighs/atom = 148.067 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.147226907015, Press = 9.16535275596357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8756.6314 -8756.6314 -8886.4494 -8886.4494 251.14173 251.14173 88094.671 88094.671 2352.9391 2352.9391 102000 -8764.5202 -8764.5202 -8894.6891 -8894.6891 251.82055 251.82055 88218.126 88218.126 -1080.082 -1080.082 Loop time of 59.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.509 hours/ns, 16.825 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.926 | 58.926 | 58.926 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35987 | 0.35987 | 0.35987 | 0.0 | 0.61 Other | | 0.04054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7337 ave 7337 max 7337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592118 ave 592118 max 592118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592118 Ave neighs/atom = 148.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.129670920041, Press = 8.90311090160697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8764.5202 -8764.5202 -8894.6891 -8894.6891 251.82055 251.82055 88218.126 88218.126 -1080.082 -1080.082 103000 -8762.8712 -8762.8712 -8893.8267 -8893.8267 253.34237 253.34237 88262.508 88262.508 -1963.3979 -1963.3979 Loop time of 56.511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.697 hours/ns, 17.696 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.797 | 55.797 | 55.797 | 0.0 | 98.74 Neigh | 0.068651 | 0.068651 | 0.068651 | 0.0 | 0.12 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44456 | 0.44456 | 0.44456 | 0.0 | 0.79 Other | | 0.0606 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590700 ave 590700 max 590700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590700 Ave neighs/atom = 147.675 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129523440898, Press = 8.95272306654216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8762.8712 -8762.8712 -8893.8267 -8893.8267 253.34237 253.34237 88262.508 88262.508 -1963.3979 -1963.3979 104000 -8762.0626 -8762.0626 -8891.4367 -8891.4367 250.28296 250.28296 88304.21 88304.21 311.88454 311.88454 Loop time of 60.8516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.903 hours/ns, 16.433 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.101 | 60.101 | 60.101 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19859 | 0.19859 | 0.19859 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44122 | 0.44122 | 0.44122 | 0.0 | 0.73 Other | | 0.1108 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7335 ave 7335 max 7335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591010 ave 591010 max 591010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591010 Ave neighs/atom = 147.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.135135800217, Press = 8.59883132646212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8762.0626 -8762.0626 -8891.4367 -8891.4367 250.28296 250.28296 88304.21 88304.21 311.88454 311.88454 105000 -8762.9456 -8762.9456 -8895.8954 -8895.8954 257.20041 257.20041 88229.649 88229.649 -251.08224 -251.08224 Loop time of 58.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.749 | 57.749 | 57.749 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20835 | 0.20835 | 0.20835 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43118 | 0.43118 | 0.43118 | 0.0 | 0.74 Other | | 0.04068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7333 ave 7333 max 7333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590892 ave 590892 max 590892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590892 Ave neighs/atom = 147.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.154213223883, Press = 8.93725609551782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8762.9456 -8762.9456 -8895.8954 -8895.8954 257.20041 257.20041 88229.649 88229.649 -251.08224 -251.08224 106000 -8761.8772 -8761.8772 -8893.9336 -8893.9336 255.47213 255.47213 88263.372 88263.372 1725.9825 1725.9825 Loop time of 57.3511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.931 hours/ns, 17.436 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.763 | 56.763 | 56.763 | 0.0 | 98.98 Neigh | 0.056373 | 0.056373 | 0.056373 | 0.0 | 0.10 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36218 | 0.36218 | 0.36218 | 0.0 | 0.63 Other | | 0.0608 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590976 ave 590976 max 590976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590976 Ave neighs/atom = 147.744 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161119776736, Press = 8.70064120198925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8761.8772 -8761.8772 -8893.9336 -8893.9336 255.47213 255.47213 88263.372 88263.372 1725.9825 1725.9825 107000 -8769.6986 -8769.6986 -8899.8684 -8899.8684 251.82239 251.82239 88282.923 88282.923 -751.6823 -751.6823 Loop time of 54.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.059 hours/ns, 18.446 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.475 | 53.475 | 53.475 | 0.0 | 98.64 Neigh | 0.057278 | 0.057278 | 0.057278 | 0.0 | 0.11 Comm | 0.13837 | 0.13837 | 0.13837 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48109 | 0.48109 | 0.48109 | 0.0 | 0.89 Other | | 0.06069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590600 ave 590600 max 590600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590600 Ave neighs/atom = 147.65 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17397788043, Press = 8.57802249034342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8769.6986 -8769.6986 -8899.8684 -8899.8684 251.82239 251.82239 88282.923 88282.923 -751.6823 -751.6823 108000 -8771.5543 -8771.5543 -8902.4764 -8902.4764 253.27755 253.27755 88357.738 88357.738 -3797.8273 -3797.8273 Loop time of 53.832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.953 hours/ns, 18.576 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.287 | 53.287 | 53.287 | 0.0 | 98.99 Neigh | 0.0575 | 0.0575 | 0.0575 | 0.0 | 0.11 Comm | 0.088567 | 0.088567 | 0.088567 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34217 | 0.34217 | 0.34217 | 0.0 | 0.64 Other | | 0.05659 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7333 ave 7333 max 7333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591036 ave 591036 max 591036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591036 Ave neighs/atom = 147.759 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181193723003, Press = 8.42981655701045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8771.5543 -8771.5543 -8902.4764 -8902.4764 253.27755 253.27755 88357.738 88357.738 -3797.8273 -3797.8273 109000 -8768.8035 -8768.8035 -8901.0315 -8901.0315 255.80406 255.80406 88389.098 88389.098 -1077.4983 -1077.4983 Loop time of 53.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.874 hours/ns, 18.676 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.915 | 52.915 | 52.915 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088298 | 0.088298 | 0.088298 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50048 | 0.50048 | 0.50048 | 0.0 | 0.93 Other | | 0.04143 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590554 ave 590554 max 590554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590554 Ave neighs/atom = 147.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183058782987, Press = 8.39252778224266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8768.8035 -8768.8035 -8901.0315 -8901.0315 255.80406 255.80406 88389.098 88389.098 -1077.4983 -1077.4983 110000 -8773.7362 -8773.7362 -8902.1903 -8902.1903 248.50313 248.50313 88383.033 88383.033 -4055.6126 -4055.6126 Loop time of 52.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.486 hours/ns, 19.176 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.582 | 51.582 | 51.582 | 0.0 | 98.91 Neigh | 0.043225 | 0.043225 | 0.043225 | 0.0 | 0.08 Comm | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32149 | 0.32149 | 0.32149 | 0.0 | 0.62 Other | | 0.02074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7332 ave 7332 max 7332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590720 ave 590720 max 590720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590720 Ave neighs/atom = 147.68 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183570730191, Press = 8.12506058479656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8773.7362 -8773.7362 -8902.1903 -8902.1903 248.50313 248.50313 88383.033 88383.033 -4055.6126 -4055.6126 111000 -8771.9727 -8771.9727 -8903.8489 -8903.8489 255.12334 255.12334 88303.618 88303.618 -746.34701 -746.34701 Loop time of 52.7754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.660 hours/ns, 18.948 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.163 | 52.163 | 52.163 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088592 | 0.088592 | 0.088592 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48313 | 0.48313 | 0.48313 | 0.0 | 0.92 Other | | 0.04083 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590514 ave 590514 max 590514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590514 Ave neighs/atom = 147.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189574549328, Press = 8.26163961999861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8771.9727 -8771.9727 -8903.8489 -8903.8489 255.12334 255.12334 88303.618 88303.618 -746.34701 -746.34701 112000 -8775.827 -8775.827 -8906.89 -8906.89 253.5503 253.5503 88348.131 88348.131 2591.339 2591.339 Loop time of 51.3276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.483 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.699 | 50.699 | 50.699 | 0.0 | 98.78 Neigh | 0.03767 | 0.03767 | 0.03767 | 0.0 | 0.07 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42161 | 0.42161 | 0.42161 | 0.0 | 0.82 Other | | 0.06069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7335 ave 7335 max 7335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590598 ave 590598 max 590598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590598 Ave neighs/atom = 147.649 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.197830636868, Press = 8.63631016879375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8775.827 -8775.827 -8906.89 -8906.89 253.5503 253.5503 88348.131 88348.131 2591.339 2591.339 113000 -8777.2779 -8777.2779 -8907.2004 -8907.2004 251.34376 251.34376 88375.391 88375.391 1435.3425 1435.3425 Loop time of 61.9245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.201 hours/ns, 16.149 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.343 | 61.343 | 61.343 | 0.0 | 99.06 Neigh | 0.039107 | 0.039107 | 0.039107 | 0.0 | 0.06 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.17 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.41285 | 0.41285 | 0.41285 | 0.0 | 0.67 Other | | 0.02277 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7341 ave 7341 max 7341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590254 ave 590254 max 590254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590254 Ave neighs/atom = 147.564 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196339146073, Press = 8.37005611611244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8777.2779 -8777.2779 -8907.2004 -8907.2004 251.34376 251.34376 88375.391 88375.391 1435.3425 1435.3425 114000 -8778.3923 -8778.3923 -8908.6536 -8908.6536 251.99942 251.99942 88444.953 88444.953 -1794.0702 -1794.0702 Loop time of 57.2647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.907 hours/ns, 17.463 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.658 | 56.658 | 56.658 | 0.0 | 98.94 Neigh | 0.068152 | 0.068152 | 0.068152 | 0.0 | 0.12 Comm | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33594 | 0.33594 | 0.33594 | 0.0 | 0.59 Other | | 0.04166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590184 ave 590184 max 590184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590184 Ave neighs/atom = 147.546 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180865390055, Press = 8.08297633585844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8778.3923 -8778.3923 -8908.6536 -8908.6536 251.99942 251.99942 88444.953 88444.953 -1794.0702 -1794.0702 115000 -8776.9205 -8776.9205 -8907.7168 -8907.7168 253.0342 253.0342 88424.299 88424.299 1968.1718 1968.1718 Loop time of 58.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.485 ns/day, 16.164 hours/ns, 17.185 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.707 | 57.707 | 57.707 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26947 | 0.26947 | 0.26947 | 0.0 | 0.46 Other | | 0.08227 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7340 ave 7340 max 7340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590088 ave 590088 max 590088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590088 Ave neighs/atom = 147.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179418565806, Press = 7.99276165253051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8776.9205 -8776.9205 -8907.7168 -8907.7168 253.0342 253.0342 88424.299 88424.299 1968.1718 1968.1718 116000 -8780.5107 -8780.5107 -8910.3903 -8910.3903 251.26097 251.26097 88321.399 88321.399 3643.1432 3643.1432 Loop time of 58.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.271 hours/ns, 17.072 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.82 | 57.82 | 57.82 | 0.0 | 98.71 Neigh | 0.068626 | 0.068626 | 0.068626 | 0.0 | 0.12 Comm | 0.17367 | 0.17367 | 0.17367 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49129 | 0.49129 | 0.49129 | 0.0 | 0.84 Other | | 0.02246 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590018 ave 590018 max 590018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590018 Ave neighs/atom = 147.505 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181095548798, Press = 8.04355073493844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8780.5107 -8780.5107 -8910.3903 -8910.3903 251.26097 251.26097 88321.399 88321.399 3643.1432 3643.1432 117000 -8777.7763 -8777.7763 -8908.5453 -8908.5453 252.98159 252.98159 88452.472 88452.472 -2652.5051 -2652.5051 Loop time of 54.0512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.014 hours/ns, 18.501 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.573 | 53.573 | 53.573 | 0.0 | 99.12 Neigh | 0.038242 | 0.038242 | 0.038242 | 0.0 | 0.07 Comm | 0.071041 | 0.071041 | 0.071041 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34767 | 0.34767 | 0.34767 | 0.0 | 0.64 Other | | 0.02134 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7323 ave 7323 max 7323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590468 ave 590468 max 590468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590468 Ave neighs/atom = 147.617 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176889777135, Press = 7.84840914581681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8777.7763 -8777.7763 -8908.5453 -8908.5453 252.98159 252.98159 88452.472 88452.472 -2652.5051 -2652.5051 118000 -8782.3318 -8782.3318 -8914.909 -8914.909 256.47955 256.47955 88432.058 88432.058 220.65507 220.65507 Loop time of 56.481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.689 hours/ns, 17.705 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.971 | 55.971 | 55.971 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35634 | 0.35634 | 0.35634 | 0.0 | 0.63 Other | | 0.04282 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589594 ave 589594 max 589594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589594 Ave neighs/atom = 147.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181546593161, Press = 7.73160915203903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8782.3318 -8782.3318 -8914.909 -8914.909 256.47955 256.47955 88432.058 88432.058 220.65507 220.65507 119000 -8777.7374 -8777.7374 -8911.1895 -8911.1895 258.17217 258.17217 88360.933 88360.933 -869.88983 -869.88983 Loop time of 64.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.975 hours/ns, 15.454 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.971 | 63.971 | 63.971 | 0.0 | 98.86 Neigh | 0.05031 | 0.05031 | 0.05031 | 0.0 | 0.08 Comm | 0.13264 | 0.13264 | 0.13264 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.49446 | 0.49446 | 0.49446 | 0.0 | 0.76 Other | | 0.06175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7332 ave 7332 max 7332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590254 ave 590254 max 590254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590254 Ave neighs/atom = 147.564 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194727087845, Press = 7.63110549976745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8777.7374 -8777.7374 -8911.1895 -8911.1895 258.17217 258.17217 88360.933 88360.933 -869.88983 -869.88983 120000 -8783.5932 -8783.5932 -8913.5862 -8913.5862 251.48015 251.48015 88375.746 88375.746 -803.85711 -803.85711 Loop time of 67.2565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.682 hours/ns, 14.868 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.498 | 66.498 | 66.498 | 0.0 | 98.87 Neigh | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.06 Comm | 0.25107 | 0.25107 | 0.25107 | 0.0 | 0.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37128 | 0.37128 | 0.37128 | 0.0 | 0.55 Other | | 0.09722 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590374 ave 590374 max 590374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590374 Ave neighs/atom = 147.594 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205099003508, Press = 7.53334415712824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8783.5932 -8783.5932 -8913.5862 -8913.5862 251.48015 251.48015 88375.746 88375.746 -803.85711 -803.85711 121000 -8780.9944 -8780.9944 -8913.0236 -8913.0236 255.41928 255.41928 88414.152 88414.152 151.7465 151.7465 Loop time of 66.4907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.470 hours/ns, 15.040 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.836 | 65.836 | 65.836 | 0.0 | 99.02 Neigh | 0.036984 | 0.036984 | 0.036984 | 0.0 | 0.06 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4441 | 0.4441 | 0.4441 | 0.0 | 0.67 Other | | 0.06172 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7323 ave 7323 max 7323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589958 ave 589958 max 589958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589958 Ave neighs/atom = 147.489 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.207934354009, Press = 7.63962800062218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8780.9944 -8780.9944 -8913.0236 -8913.0236 255.41928 255.41928 88414.152 88414.152 151.7465 151.7465 122000 -8782.3245 -8782.3245 -8913.5407 -8913.5407 253.8466 253.8466 88535.289 88535.289 -2555.1343 -2555.1343 Loop time of 65.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.115 hours/ns, 15.334 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.55 | 64.55 | 64.55 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4896 | 0.4896 | 0.4896 | 0.0 | 0.75 Other | | 0.04209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590212 ave 590212 max 590212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590212 Ave neighs/atom = 147.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.202317806082, Press = 7.2563079350922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8782.3245 -8782.3245 -8913.5407 -8913.5407 253.8466 253.8466 88535.289 88535.289 -2555.1343 -2555.1343 123000 -8786.8714 -8786.8714 -8919.6923 -8919.6923 256.95121 256.95121 88526.017 88526.017 -1658.5494 -1658.5494 Loop time of 66.0816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.356 hours/ns, 15.133 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.39 | 65.39 | 65.39 | 0.0 | 98.95 Neigh | 0.048229 | 0.048229 | 0.048229 | 0.0 | 0.07 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44892 | 0.44892 | 0.44892 | 0.0 | 0.68 Other | | 0.08204 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589646 ave 589646 max 589646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589646 Ave neighs/atom = 147.411 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.217214272987, Press = 7.55136987847902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8786.8714 -8786.8714 -8919.6923 -8919.6923 256.95121 256.95121 88526.017 88526.017 -1658.5494 -1658.5494 124000 -8791.9123 -8791.9123 -8921.031 -8921.031 249.78899 249.78899 88520.252 88520.252 -1751.9187 -1751.9187 Loop time of 65.2509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.125 hours/ns, 15.325 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.43 | 64.43 | 64.43 | 0.0 | 98.74 Neigh | 0.037655 | 0.037655 | 0.037655 | 0.0 | 0.06 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58866 | 0.58866 | 0.58866 | 0.0 | 0.90 Other | | 0.04177 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589662 ave 589662 max 589662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589662 Ave neighs/atom = 147.416 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.221030304911, Press = 7.33956443146058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8791.9123 -8791.9123 -8921.031 -8921.031 249.78899 249.78899 88520.252 88520.252 -1751.9187 -1751.9187 125000 -8787.1499 -8787.1499 -8918.3702 -8918.3702 253.85455 253.85455 88462.897 88462.897 942.02085 942.02085 Loop time of 58.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.377 hours/ns, 16.962 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.373 | 58.373 | 58.373 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40888 | 0.40888 | 0.40888 | 0.0 | 0.69 Other | | 0.04191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589022 ave 589022 max 589022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589022 Ave neighs/atom = 147.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.21860640661, Press = 7.49490717377509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8787.1499 -8787.1499 -8918.3702 -8918.3702 253.85455 253.85455 88462.897 88462.897 942.02085 942.02085 126000 -8789.8183 -8789.8183 -8921.3192 -8921.3192 254.39744 254.39744 88538.316 88538.316 570.96819 570.96819 Loop time of 61.0883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.969 hours/ns, 16.370 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.317 | 60.317 | 60.317 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22079 | 0.22079 | 0.22079 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46818 | 0.46818 | 0.46818 | 0.0 | 0.77 Other | | 0.08267 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589484 ave 589484 max 589484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589484 Ave neighs/atom = 147.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222719416943, Press = 7.41598235693461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8789.8183 -8789.8183 -8921.3192 -8921.3192 254.39744 254.39744 88538.316 88538.316 570.96819 570.96819 127000 -8793.0877 -8793.0877 -8923.5228 -8923.5228 252.33541 252.33541 88546.823 88546.823 -1137.2378 -1137.2378 Loop time of 59.2529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.459 hours/ns, 16.877 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.591 | 58.591 | 58.591 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42826 | 0.42826 | 0.42826 | 0.0 | 0.72 Other | | 0.06169 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588954 ave 588954 max 588954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588954 Ave neighs/atom = 147.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233460944083, Press = 7.16836456228858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8793.0877 -8793.0877 -8923.5228 -8923.5228 252.33541 252.33541 88546.823 88546.823 -1137.2378 -1137.2378 128000 -8786.7082 -8786.7082 -8921.6258 -8921.6258 261.00739 261.00739 88531.986 88531.986 -537.33397 -537.33397 Loop time of 60.4921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.803 hours/ns, 16.531 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.949 | 59.949 | 59.949 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.19 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40923 | 0.40923 | 0.40923 | 0.0 | 0.68 Other | | 0.02172 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589102 ave 589102 max 589102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589102 Ave neighs/atom = 147.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24272344687, Press = 6.99032197576426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8786.7082 -8786.7082 -8921.6258 -8921.6258 261.00739 261.00739 88531.986 88531.986 -537.33397 -537.33397 129000 -8793.8877 -8793.8877 -8924.2756 -8924.2756 252.24429 252.24429 88543.805 88543.805 1068.6929 1068.6929 Loop time of 61.502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.084 hours/ns, 16.260 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.015 | 61.015 | 61.015 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092184 | 0.092184 | 0.092184 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3529 | 0.3529 | 0.3529 | 0.0 | 0.57 Other | | 0.0421 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7306 ave 7306 max 7306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589344 ave 589344 max 589344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589344 Ave neighs/atom = 147.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24691104675, Press = 7.28324437235523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8793.8877 -8793.8877 -8924.2756 -8924.2756 252.24429 252.24429 88543.805 88543.805 1068.6929 1068.6929 130000 -8797.2036 -8797.2036 -8926.4107 -8926.4107 249.95994 249.95994 88559.641 88559.641 -2056.9844 -2056.9844 Loop time of 58.8914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.359 hours/ns, 16.980 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.383 | 58.383 | 58.383 | 0.0 | 99.14 Neigh | 0.037145 | 0.037145 | 0.037145 | 0.0 | 0.06 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.19 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.29992 | 0.29992 | 0.29992 | 0.0 | 0.51 Other | | 0.06206 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7329 ave 7329 max 7329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588908 ave 588908 max 588908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588908 Ave neighs/atom = 147.227 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.237719125531, Press = 7.01512468602161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8797.2036 -8797.2036 -8926.4107 -8926.4107 249.95994 249.95994 88559.641 88559.641 -2056.9844 -2056.9844 131000 -8791.9732 -8791.9732 -8922.326 -8922.326 252.17633 252.17633 88547.396 88547.396 1467.1944 1467.1944 Loop time of 61.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.077 hours/ns, 16.266 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.963 | 60.963 | 60.963 | 0.0 | 99.16 Neigh | 0.058364 | 0.058364 | 0.058364 | 0.0 | 0.09 Comm | 0.082511 | 0.082511 | 0.082511 | 0.0 | 0.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.33179 | 0.33179 | 0.33179 | 0.0 | 0.54 Other | | 0.04289 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589008 ave 589008 max 589008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589008 Ave neighs/atom = 147.252 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234072532669, Press = 7.03694033621143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8791.9732 -8791.9732 -8922.326 -8922.326 252.17633 252.17633 88547.396 88547.396 1467.1944 1467.1944 132000 -8799.0082 -8799.0082 -8926.291 -8926.291 246.23728 246.23728 88548.162 88548.162 2475.521 2475.521 Loop time of 61.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.151 hours/ns, 16.196 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.227 | 61.227 | 61.227 | 0.0 | 99.16 Neigh | 0.039319 | 0.039319 | 0.039319 | 0.0 | 0.06 Comm | 0.086319 | 0.086319 | 0.086319 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36989 | 0.36989 | 0.36989 | 0.0 | 0.60 Other | | 0.02264 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588738 ave 588738 max 588738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588738 Ave neighs/atom = 147.185 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232492101872, Press = 7.10910256319795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8799.0082 -8799.0082 -8926.291 -8926.291 246.23728 246.23728 88548.162 88548.162 2475.521 2475.521 133000 -8801.4628 -8801.4628 -8932.206 -8932.206 252.93166 252.93166 88559.574 88559.574 3551.1624 3551.1624 Loop time of 60.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.826 hours/ns, 16.509 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.989 | 59.989 | 59.989 | 0.0 | 99.04 Neigh | 0.039063 | 0.039063 | 0.039063 | 0.0 | 0.06 Comm | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34059 | 0.34059 | 0.34059 | 0.0 | 0.56 Other | | 0.05205 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7319 ave 7319 max 7319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588564 ave 588564 max 588564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588564 Ave neighs/atom = 147.141 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.236431921946, Press = 7.12368627528522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8801.4628 -8801.4628 -8932.206 -8932.206 252.93166 252.93166 88559.574 88559.574 3551.1624 3551.1624 134000 -8802.3158 -8802.3158 -8931.8793 -8931.8793 250.64945 250.64945 88655.07 88655.07 602.69115 602.69115 Loop time of 59.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.766 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.079 | 59.079 | 59.079 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091563 | 0.091563 | 0.091563 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45062 | 0.45062 | 0.45062 | 0.0 | 0.76 Other | | 0.02218 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589210 ave 589210 max 589210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589210 Ave neighs/atom = 147.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.250041708266, Press = 6.74749204381288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8802.3158 -8802.3158 -8931.8793 -8931.8793 250.64945 250.64945 88655.07 88655.07 602.69115 602.69115 135000 -8800.4089 -8800.4089 -8930.1447 -8930.1447 250.98252 250.98252 88673.86 88673.86 -696.53059 -696.53059 Loop time of 58.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.233 hours/ns, 17.112 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.856 | 57.856 | 57.856 | 0.0 | 99.00 Neigh | 0.038141 | 0.038141 | 0.038141 | 0.0 | 0.07 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.19 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.35019 | 0.35019 | 0.35019 | 0.0 | 0.60 Other | | 0.08226 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588512 ave 588512 max 588512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588512 Ave neighs/atom = 147.128 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.255454402708, Press = 6.87957685687249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8800.4089 -8800.4089 -8930.1447 -8930.1447 250.98252 250.98252 88673.86 88673.86 -696.53059 -696.53059 136000 -8805.382 -8805.382 -8934.3252 -8934.3252 249.44926 249.44926 88703.248 88703.248 33.951498 33.951498 Loop time of 58.7066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.307 hours/ns, 17.034 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.164 | 58.164 | 58.164 | 0.0 | 99.08 Neigh | 0.028947 | 0.028947 | 0.028947 | 0.0 | 0.05 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37903 | 0.37903 | 0.37903 | 0.0 | 0.65 Other | | 0.02222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588262 ave 588262 max 588262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588262 Ave neighs/atom = 147.065 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260057862449, Press = 6.61775878769303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8805.382 -8805.382 -8934.3252 -8934.3252 249.44926 249.44926 88703.248 88703.248 33.951498 33.951498 137000 -8800.0883 -8800.0883 -8932.0708 -8932.0708 255.32896 255.32896 88700.859 88700.859 -1537.7855 -1537.7855 Loop time of 55.9577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.544 hours/ns, 17.871 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.483 | 55.483 | 55.483 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090704 | 0.090704 | 0.090704 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32158 | 0.32158 | 0.32158 | 0.0 | 0.57 Other | | 0.06265 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588310 ave 588310 max 588310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588310 Ave neighs/atom = 147.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249340151535, Press = 6.56701260487591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8800.0883 -8800.0883 -8932.0708 -8932.0708 255.32896 255.32896 88700.859 88700.859 -1537.7855 -1537.7855 138000 -8805.3882 -8805.3882 -8934.938 -8934.938 250.62292 250.62292 88724.034 88724.034 -2275.8773 -2275.8773 Loop time of 59.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.393 hours/ns, 16.945 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.422 | 58.422 | 58.422 | 0.0 | 99.00 Neigh | 0.03819 | 0.03819 | 0.03819 | 0.0 | 0.06 Comm | 0.14127 | 0.14127 | 0.14127 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38945 | 0.38945 | 0.38945 | 0.0 | 0.66 Other | | 0.02172 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7312 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588698 ave 588698 max 588698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588698 Ave neighs/atom = 147.174 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.244785242718, Press = 6.56317862175264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8805.3882 -8805.3882 -8934.938 -8934.938 250.62292 250.62292 88724.034 88724.034 -2275.8773 -2275.8773 139000 -8803.672 -8803.672 -8936.2563 -8936.2563 256.49337 256.49337 88702.912 88702.912 2127.3359 2127.3359 Loop time of 58.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.331 hours/ns, 17.010 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.165 | 58.165 | 58.165 | 0.0 | 98.94 Neigh | 0.017073 | 0.017073 | 0.017073 | 0.0 | 0.03 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47369 | 0.47369 | 0.47369 | 0.0 | 0.81 Other | | 0.02216 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587966 ave 587966 max 587966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587966 Ave neighs/atom = 146.992 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.241772909939, Press = 6.55791421447635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8803.672 -8803.672 -8936.2563 -8936.2563 256.49337 256.49337 88702.912 88702.912 2127.3359 2127.3359 140000 -8803.3421 -8803.3421 -8934.0018 -8934.0018 252.7699 252.7699 88704.644 88704.644 -873.95609 -873.95609 Loop time of 56.948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.819 hours/ns, 17.560 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.231 | 56.231 | 56.231 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55514 | 0.55514 | 0.55514 | 0.0 | 0.97 Other | | 0.04162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588436 ave 588436 max 588436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588436 Ave neighs/atom = 147.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.232051068853, Press = 6.59713250477635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8803.3421 -8803.3421 -8934.0018 -8934.0018 252.7699 252.7699 88704.644 88704.644 -873.95609 -873.95609 141000 -8806.8272 -8806.8272 -8937.518 -8937.518 252.83029 252.83029 88687.777 88687.777 1759.9403 1759.9403 Loop time of 56.2141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.615 hours/ns, 17.789 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.705 | 55.705 | 55.705 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070393 | 0.070393 | 0.070393 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41598 | 0.41598 | 0.41598 | 0.0 | 0.74 Other | | 0.02266 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588408 ave 588408 max 588408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588408 Ave neighs/atom = 147.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238130504751, Press = 6.48096686327344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8806.8272 -8806.8272 -8937.518 -8937.518 252.83029 252.83029 88687.777 88687.777 1759.9403 1759.9403 142000 -8801.5176 -8801.5176 -8931.5348 -8931.5348 251.52703 251.52703 88732.694 88732.694 776.4861 776.4861 Loop time of 54.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.203 hours/ns, 18.272 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.059 | 54.059 | 54.059 | 0.0 | 98.77 Neigh | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.07 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44908 | 0.44908 | 0.44908 | 0.0 | 0.82 Other | | 0.07234 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7303 ave 7303 max 7303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588338 ave 588338 max 588338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588338 Ave neighs/atom = 147.084 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.246610348353, Press = 6.41756327695956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8801.5176 -8801.5176 -8931.5348 -8931.5348 251.52703 251.52703 88732.694 88732.694 776.4861 776.4861 143000 -8808.8108 -8808.8108 -8937.4886 -8937.4886 248.93597 248.93597 88679.357 88679.357 948.39755 948.39755 Loop time of 55.9386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.538 hours/ns, 17.877 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.26 | 55.26 | 55.26 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48658 | 0.48658 | 0.48658 | 0.0 | 0.87 Other | | 0.04177 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588116 ave 588116 max 588116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588116 Ave neighs/atom = 147.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254230052965, Press = 6.51745562294867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8808.8108 -8808.8108 -8937.4886 -8937.4886 248.93597 248.93597 88679.357 88679.357 948.39755 948.39755 144000 -8806.0209 -8806.0209 -8938.4811 -8938.4811 256.25321 256.25321 88747.412 88747.412 -252.05108 -252.05108 Loop time of 50.0155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.893 hours/ns, 19.994 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.51 | 49.51 | 49.51 | 0.0 | 98.99 Neigh | 0.094818 | 0.094818 | 0.094818 | 0.0 | 0.19 Comm | 0.070547 | 0.070547 | 0.070547 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 0.64 Other | | 0.0212 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588136 ave 588136 max 588136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588136 Ave neighs/atom = 147.034 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.261096688817, Press = 6.52411218937208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8806.0209 -8806.0209 -8938.4811 -8938.4811 256.25321 256.25321 88747.412 88747.412 -252.05108 -252.05108 145000 -8812.5994 -8812.5994 -8942.0278 -8942.0278 250.38803 250.38803 88854.02 88854.02 -1639.2504 -1639.2504 Loop time of 48.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.553 hours/ns, 20.496 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.323 | 48.323 | 48.323 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070089 | 0.070089 | 0.070089 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33495 | 0.33495 | 0.33495 | 0.0 | 0.69 Other | | 0.062 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587972 ave 587972 max 587972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587972 Ave neighs/atom = 146.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26405486997, Press = 6.27067806361736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8812.5994 -8812.5994 -8942.0278 -8942.0278 250.38803 250.38803 88854.02 88854.02 -1639.2504 -1639.2504 146000 -8812.4469 -8812.4469 -8945.9187 -8945.9187 258.21024 258.21024 88870.879 88870.879 1700.2403 1700.2403 Loop time of 51.2687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.241 hours/ns, 19.505 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.648 | 50.648 | 50.648 | 0.0 | 98.79 Neigh | 0.076835 | 0.076835 | 0.076835 | 0.0 | 0.15 Comm | 0.18515 | 0.18515 | 0.18515 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33765 | 0.33765 | 0.33765 | 0.0 | 0.66 Other | | 0.02144 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587124 ave 587124 max 587124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587124 Ave neighs/atom = 146.781 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.266489252599, Press = 6.27517594233845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8812.4469 -8812.4469 -8945.9187 -8945.9187 258.21024 258.21024 88870.879 88870.879 1700.2403 1700.2403 147000 -8818.8531 -8818.8531 -8949.7373 -8949.7373 253.20424 253.20424 88974.343 88974.343 -1196.0599 -1196.0599 Loop time of 57.794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.054 hours/ns, 17.303 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.192 | 57.192 | 57.192 | 0.0 | 98.96 Neigh | 0.057509 | 0.057509 | 0.057509 | 0.0 | 0.10 Comm | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36929 | 0.36929 | 0.36929 | 0.0 | 0.64 Other | | 0.02174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587018 ave 587018 max 587018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587018 Ave neighs/atom = 146.755 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272508026763, Press = 6.0414424361009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8818.8531 -8818.8531 -8949.7373 -8949.7373 253.20424 253.20424 88974.343 88974.343 -1196.0599 -1196.0599 148000 -8822.4136 -8822.4136 -8953.9569 -8953.9569 254.47935 254.47935 88955.028 88955.028 788.35918 788.35918 Loop time of 62.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.290 hours/ns, 16.066 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.414 | 61.414 | 61.414 | 0.0 | 98.67 Neigh | 0.056146 | 0.056146 | 0.056146 | 0.0 | 0.09 Comm | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.544 | 0.544 | 0.544 | 0.0 | 0.87 Other | | 0.06823 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586758 ave 586758 max 586758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586758 Ave neighs/atom = 146.69 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267503862655, Press = 6.21745502204643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8822.4136 -8822.4136 -8953.9569 -8953.9569 254.47935 254.47935 88955.028 88955.028 788.35918 788.35918 149000 -8825.1253 -8825.1253 -8953.745 -8953.745 248.82359 248.82359 89075.9 89075.9 39.122756 39.122756 Loop time of 59.7447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.596 hours/ns, 16.738 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.123 | 59.123 | 59.123 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45622 | 0.45622 | 0.45622 | 0.0 | 0.76 Other | | 0.05515 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586660 ave 586660 max 586660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586660 Ave neighs/atom = 146.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.268707851342, Press = 6.04247109888478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8825.1253 -8825.1253 -8953.745 -8953.745 248.82359 248.82359 89075.9 89075.9 39.122756 39.122756 150000 -8821.4644 -8821.4644 -8951.9677 -8951.9677 252.46757 252.46757 89066.141 89066.141 -2230.0753 -2230.0753 Loop time of 57.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.107 hours/ns, 17.246 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.494 | 57.494 | 57.494 | 0.0 | 99.15 Neigh | 0.037033 | 0.037033 | 0.037033 | 0.0 | 0.06 Comm | 0.081781 | 0.081781 | 0.081781 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 0.61 Other | | 0.02163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586438 ave 586438 max 586438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586438 Ave neighs/atom = 146.609 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.262665396955, Press = 5.99511887446903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8821.4644 -8821.4644 -8951.9677 -8951.9677 252.46757 252.46757 89066.141 89066.141 -2230.0753 -2230.0753 151000 -8826.5652 -8826.5652 -8957.3922 -8957.3922 253.09364 253.09364 89083.054 89083.054 1161.9712 1161.9712 Loop time of 58.2936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.193 hours/ns, 17.155 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.716 | 57.716 | 57.716 | 0.0 | 99.01 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.07 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36652 | 0.36652 | 0.36652 | 0.0 | 0.63 Other | | 0.02195 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586266 ave 586266 max 586266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586266 Ave neighs/atom = 146.566 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262737595101, Press = 5.99401336691585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8826.5652 -8826.5652 -8957.3922 -8957.3922 253.09364 253.09364 89083.054 89083.054 1161.9712 1161.9712 152000 -8831.8572 -8831.8572 -8961.0756 -8961.0756 249.98164 249.98164 89093.387 89093.387 -702.66212 -702.66212 Loop time of 55.5047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.418 hours/ns, 18.016 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.903 | 54.903 | 54.903 | 0.0 | 98.92 Neigh | 0.038061 | 0.038061 | 0.038061 | 0.0 | 0.07 Comm | 0.050784 | 0.050784 | 0.050784 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47093 | 0.47093 | 0.47093 | 0.0 | 0.85 Other | | 0.04195 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585676 ave 585676 max 585676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585676 Ave neighs/atom = 146.419 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.249227213561, Press = 5.85013223418773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8831.8572 -8831.8572 -8961.0756 -8961.0756 249.98164 249.98164 89093.387 89093.387 -702.66212 -702.66212 153000 -8821.3143 -8821.3143 -8956.5655 -8956.5655 261.65252 261.65252 89139.453 89139.453 -2269.2002 -2269.2002 Loop time of 58.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.1 | 58.1 | 58.1 | 0.0 | 98.98 Neigh | 0.058641 | 0.058641 | 0.058641 | 0.0 | 0.10 Comm | 0.090207 | 0.090207 | 0.090207 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38874 | 0.38874 | 0.38874 | 0.0 | 0.66 Other | | 0.0622 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585902 ave 585902 max 585902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585902 Ave neighs/atom = 146.476 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.253779639165, Press = 5.75261675145214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8821.3143 -8821.3143 -8956.5655 -8956.5655 261.65252 261.65252 89139.453 89139.453 -2269.2002 -2269.2002 154000 -8830.8742 -8830.8742 -8960.2097 -8960.2097 250.2084 250.2084 89091.182 89091.182 -2621.1496 -2621.1496 Loop time of 58.0109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.489 ns/day, 16.114 hours/ns, 17.238 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.574 | 57.574 | 57.574 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070558 | 0.070558 | 0.070558 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32481 | 0.32481 | 0.32481 | 0.0 | 0.56 Other | | 0.04167 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7295 ave 7295 max 7295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585400 ave 585400 max 585400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585400 Ave neighs/atom = 146.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.261272301156, Press = 5.69761062115026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8830.8742 -8830.8742 -8960.2097 -8960.2097 250.2084 250.2084 89091.182 89091.182 -2621.1496 -2621.1496 155000 -8826.1998 -8826.1998 -8957.2361 -8957.2361 253.4985 253.4985 89083.985 89083.985 1504.3716 1504.3716 Loop time of 59.2827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.457 ns/day, 16.467 hours/ns, 16.868 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.732 | 58.732 | 58.732 | 0.0 | 99.07 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.03 Comm | 0.09138 | 0.09138 | 0.09138 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41984 | 0.41984 | 0.41984 | 0.0 | 0.71 Other | | 0.0219 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585708 ave 585708 max 585708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585708 Ave neighs/atom = 146.427 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268147792297, Press = 5.84603468889081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8826.1998 -8826.1998 -8957.2361 -8957.2361 253.4985 253.4985 89083.985 89083.985 1504.3716 1504.3716 156000 -8832.2384 -8832.2384 -8964.823 -8964.823 256.49401 256.49401 89161.727 89161.727 -668.30505 -668.30505 Loop time of 58.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.326 hours/ns, 17.014 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.069 | 58.069 | 58.069 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53256 | 0.53256 | 0.53256 | 0.0 | 0.91 Other | | 0.06185 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585974 ave 585974 max 585974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585974 Ave neighs/atom = 146.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273151253003, Press = 5.7513812652349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8832.2384 -8832.2384 -8964.823 -8964.823 256.49401 256.49401 89161.727 89161.727 -668.30505 -668.30505 157000 -8831.171 -8831.171 -8964.679 -8964.679 258.28035 258.28035 89062.133 89062.133 1237.8241 1237.8241 Loop time of 58.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.289 hours/ns, 17.053 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.128 | 58.128 | 58.128 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17449 | 0.17449 | 0.17449 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31716 | 0.31716 | 0.31716 | 0.0 | 0.54 Other | | 0.02192 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585284 ave 585284 max 585284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585284 Ave neighs/atom = 146.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.262584672706, Press = 5.62077896045418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8831.171 -8831.171 -8964.679 -8964.679 258.28035 258.28035 89062.133 89062.133 1237.8241 1237.8241 158000 -8834.7649 -8834.7649 -8963.6549 -8963.6549 249.34638 249.34638 89121.851 89121.851 1297.478 1297.478 Loop time of 59.7513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.736 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.276 | 59.276 | 59.276 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07183 | 0.07183 | 0.07183 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 0.53 Other | | 0.08594 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585850 ave 585850 max 585850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585850 Ave neighs/atom = 146.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264635064019, Press = 5.64383978454525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8834.7649 -8834.7649 -8963.6549 -8963.6549 249.34638 249.34638 89121.851 89121.851 1297.478 1297.478 159000 -8833.669 -8833.669 -8965.7855 -8965.7855 255.58826 255.58826 89101.79 89101.79 1826.3421 1826.3421 Loop time of 58.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.312 hours/ns, 17.029 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.113 | 58.113 | 58.113 | 0.0 | 98.96 Neigh | 0.038 | 0.038 | 0.038 | 0.0 | 0.06 Comm | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44004 | 0.44004 | 0.44004 | 0.0 | 0.75 Other | | 0.02163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585842 ave 585842 max 585842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585842 Ave neighs/atom = 146.46 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263777202381, Press = 5.69337923656108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8833.669 -8833.669 -8965.7855 -8965.7855 255.58826 255.58826 89101.79 89101.79 1826.3421 1826.3421 160000 -8837.1678 -8837.1678 -8968.837 -8968.837 254.72314 254.72314 89124.276 89124.276 1562.8351 1562.8351 Loop time of 57.8894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.080 hours/ns, 17.274 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.037 | 57.037 | 57.037 | 0.0 | 98.53 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.07 Comm | 0.1763 | 0.1763 | 0.1763 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.5967 | 0.5967 | 0.5967 | 0.0 | 1.03 Other | | 0.04133 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585292 ave 585292 max 585292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585292 Ave neighs/atom = 146.323 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256256053138, Press = 5.5461755009225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8837.1678 -8837.1678 -8968.837 -8968.837 254.72314 254.72314 89124.276 89124.276 1562.8351 1562.8351 161000 -8837.2621 -8837.2621 -8968.0218 -8968.0218 252.96346 252.96346 89076.088 89076.088 780.70138 780.70138 Loop time of 56.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.653 hours/ns, 17.746 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.564 | 55.564 | 55.564 | 0.0 | 98.60 Neigh | 0.038979 | 0.038979 | 0.038979 | 0.0 | 0.07 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51593 | 0.51593 | 0.51593 | 0.0 | 0.92 Other | | 0.1217 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586028 ave 586028 max 586028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586028 Ave neighs/atom = 146.507 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.262032450178, Press = 5.57540722322673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8837.2621 -8837.2621 -8968.0218 -8968.0218 252.96346 252.96346 89076.088 89076.088 780.70138 780.70138 162000 -8835.8402 -8835.8402 -8966.6818 -8966.6818 253.12192 253.12192 89164.108 89164.108 -212.84917 -212.84917 Loop time of 57.1294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.869 hours/ns, 17.504 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.471 | 56.471 | 56.471 | 0.0 | 98.85 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 0.07 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44777 | 0.44777 | 0.44777 | 0.0 | 0.78 Other | | 0.02156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585466 ave 585466 max 585466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585466 Ave neighs/atom = 146.367 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264683086996, Press = 5.60380620247952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8835.8402 -8835.8402 -8966.6818 -8966.6818 253.12192 253.12192 89164.108 89164.108 -212.84917 -212.84917 163000 -8837.7188 -8837.7188 -8970.436 -8970.436 256.75041 256.75041 89137.56 89137.56 -2259.8996 -2259.8996 Loop time of 61.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.025 hours/ns, 16.316 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.763 | 60.763 | 60.763 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092756 | 0.092756 | 0.092756 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39144 | 0.39144 | 0.39144 | 0.0 | 0.64 Other | | 0.04273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585380 ave 585380 max 585380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585380 Ave neighs/atom = 146.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.274998055825, Press = 5.51333355281006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8837.7188 -8837.7188 -8970.436 -8970.436 256.75041 256.75041 89137.56 89137.56 -2259.8996 -2259.8996 164000 -8835.9683 -8835.9683 -8965.7265 -8965.7265 251.02608 251.02608 89222.59 89222.59 -2706.9774 -2706.9774 Loop time of 60.8186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.894 hours/ns, 16.442 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.129 | 60.129 | 60.129 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39219 | 0.39219 | 0.39219 | 0.0 | 0.64 Other | | 0.1228 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585530 ave 585530 max 585530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585530 Ave neighs/atom = 146.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.274506831831, Press = 5.33208595242675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8835.9683 -8835.9683 -8965.7265 -8965.7265 251.02608 251.02608 89222.59 89222.59 -2706.9774 -2706.9774 165000 -8839.9936 -8839.9936 -8971.5568 -8971.5568 254.51793 254.51793 89082.88 89082.88 2419.2979 2419.2979 Loop time of 58.7444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.318 hours/ns, 17.023 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.184 | 58.184 | 58.184 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070152 | 0.070152 | 0.070152 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44748 | 0.44748 | 0.44748 | 0.0 | 0.76 Other | | 0.04242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584810 ave 584810 max 584810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584810 Ave neighs/atom = 146.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.279276764915, Press = 5.54981681540711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8839.9936 -8839.9936 -8971.5568 -8971.5568 254.51793 254.51793 89082.88 89082.88 2419.2979 2419.2979 166000 -8836.4701 -8836.4701 -8967.5985 -8967.5985 253.67664 253.67664 89199.819 89199.819 -1582.5028 -1582.5028 Loop time of 60.69 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.858 hours/ns, 16.477 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.004 | 60.004 | 60.004 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49124 | 0.49124 | 0.49124 | 0.0 | 0.81 Other | | 0.06244 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585892 ave 585892 max 585892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585892 Ave neighs/atom = 146.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.283720102552, Press = 5.44309474763921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8836.4701 -8836.4701 -8967.5985 -8967.5985 253.67664 253.67664 89199.819 89199.819 -1582.5028 -1582.5028 167000 -8841.1025 -8841.1025 -8973.1975 -8973.1975 255.54669 255.54669 89182.669 89182.669 673.81706 673.81706 Loop time of 58.3019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.195 hours/ns, 17.152 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.834 | 57.834 | 57.834 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13217 | 0.13217 | 0.13217 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29334 | 0.29334 | 0.29334 | 0.0 | 0.50 Other | | 0.04235 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585122 ave 585122 max 585122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585122 Ave neighs/atom = 146.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279696114213, Press = 5.38611261097575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8841.1025 -8841.1025 -8973.1975 -8973.1975 255.54669 255.54669 89182.669 89182.669 673.81706 673.81706 168000 -8842.2708 -8842.2708 -8971.6143 -8971.6143 250.22362 250.22362 89161.072 89161.072 1007.2924 1007.2924 Loop time of 59.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.429 hours/ns, 16.908 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.388 | 58.388 | 58.388 | 0.0 | 98.72 Neigh | 0.038259 | 0.038259 | 0.038259 | 0.0 | 0.06 Comm | 0.13062 | 0.13062 | 0.13062 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46157 | 0.46157 | 0.46157 | 0.0 | 0.78 Other | | 0.1269 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584666 ave 584666 max 584666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584666 Ave neighs/atom = 146.167 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.274485587584, Press = 5.31845194370818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8842.2708 -8842.2708 -8971.6143 -8971.6143 250.22362 250.22362 89161.072 89161.072 1007.2924 1007.2924 169000 -8838.3089 -8838.3089 -8969.4505 -8969.4505 253.70232 253.70232 89130.601 89130.601 3168.9518 3168.9518 Loop time of 59.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.580 hours/ns, 16.754 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.093 | 59.093 | 59.093 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40049 | 0.40049 | 0.40049 | 0.0 | 0.67 Other | | 0.0416 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585500 ave 585500 max 585500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585500 Ave neighs/atom = 146.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.276014143633, Press = 5.44971436810574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8838.3089 -8838.3089 -8969.4505 -8969.4505 253.70232 253.70232 89130.601 89130.601 3168.9518 3168.9518 170000 -8845.2154 -8845.2154 -8974.1938 -8974.1938 249.51744 249.51744 89189.03 89189.03 2478.6209 2478.6209 Loop time of 60.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.809 hours/ns, 16.525 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.865 | 59.865 | 59.865 | 0.0 | 98.93 Neigh | 0.033841 | 0.033841 | 0.033841 | 0.0 | 0.06 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.41925 | 0.41925 | 0.41925 | 0.0 | 0.69 Other | | 0.04217 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584772 ave 584772 max 584772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584772 Ave neighs/atom = 146.193 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.266938320034, Press = 5.26266448502947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8845.2154 -8845.2154 -8974.1938 -8974.1938 249.51744 249.51744 89189.03 89189.03 2478.6209 2478.6209 171000 -8845.0542 -8845.0542 -8974.9199 -8974.9199 251.23385 251.23385 89346.278 89346.278 -3120.6214 -3120.6214 Loop time of 59.7237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.590 hours/ns, 16.744 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.14 | 59.14 | 59.14 | 0.0 | 99.02 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 0.06 Comm | 0.090607 | 0.090607 | 0.090607 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39704 | 0.39704 | 0.39704 | 0.0 | 0.66 Other | | 0.06184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7291 ave 7291 max 7291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585086 ave 585086 max 585086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585086 Ave neighs/atom = 146.272 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267314946273, Press = 5.32520214926205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8845.0542 -8845.0542 -8974.9199 -8974.9199 251.23385 251.23385 89346.278 89346.278 -3120.6214 -3120.6214 172000 -8839.6251 -8839.6251 -8971.4705 -8971.4705 255.06381 255.06381 89294.926 89294.926 2308.0881 2308.0881 Loop time of 53.971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.992 hours/ns, 18.528 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.367 | 53.367 | 53.367 | 0.0 | 98.88 Neigh | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.07 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38687 | 0.38687 | 0.38687 | 0.0 | 0.72 Other | | 0.06124 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584336 ave 584336 max 584336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584336 Ave neighs/atom = 146.084 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271784950625, Press = 5.26090154386023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8839.6251 -8839.6251 -8971.4705 -8971.4705 255.06381 255.06381 89294.926 89294.926 2308.0881 2308.0881 173000 -8844.6369 -8844.6369 -8977.2563 -8977.2563 256.56125 256.56125 89251.404 89251.404 2760.8104 2760.8104 Loop time of 56.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.563 hours/ns, 17.849 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.333 | 55.333 | 55.333 | 0.0 | 98.76 Neigh | 0.074613 | 0.074613 | 0.074613 | 0.0 | 0.13 Comm | 0.13084 | 0.13084 | 0.13084 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42607 | 0.42607 | 0.42607 | 0.0 | 0.76 Other | | 0.06184 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584568 ave 584568 max 584568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584568 Ave neighs/atom = 146.142 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270908243505, Press = 5.25772008903965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8844.6369 -8844.6369 -8977.2563 -8977.2563 256.56125 256.56125 89251.404 89251.404 2760.8104 2760.8104 174000 -8847.2534 -8847.2534 -8978.4095 -8978.4095 253.73035 253.73035 89385.372 89385.372 -485.45044 -485.45044 Loop time of 57.3997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.944 hours/ns, 17.422 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.842 | 56.842 | 56.842 | 0.0 | 99.03 Neigh | 0.057718 | 0.057718 | 0.057718 | 0.0 | 0.10 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36716 | 0.36716 | 0.36716 | 0.0 | 0.64 Other | | 0.0212 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583972 ave 583972 max 583972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583972 Ave neighs/atom = 145.993 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269607729098, Press = 5.16722951479433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8847.2534 -8847.2534 -8978.4095 -8978.4095 253.73035 253.73035 89385.372 89385.372 -485.45044 -485.45044 175000 -8847.7022 -8847.7022 -8979.6528 -8979.6528 255.26743 255.26743 89350.634 89350.634 1588.4659 1588.4659 Loop time of 56.8555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.793 hours/ns, 17.588 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.377 | 56.377 | 56.377 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32726 | 0.32726 | 0.32726 | 0.0 | 0.58 Other | | 0.0415 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584130 ave 584130 max 584130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584130 Ave neighs/atom = 146.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270402228629, Press = 5.06738892689181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8847.7022 -8847.7022 -8979.6528 -8979.6528 255.26743 255.26743 89350.634 89350.634 1588.4659 1588.4659 176000 -8850.8339 -8850.8339 -8979.3766 -8979.3766 248.67449 248.67449 89341.683 89341.683 3519.4227 3519.4227 Loop time of 53.6708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.909 hours/ns, 18.632 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.052 | 53.052 | 53.052 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40776 | 0.40776 | 0.40776 | 0.0 | 0.76 Other | | 0.06113 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584456 ave 584456 max 584456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584456 Ave neighs/atom = 146.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265143223897, Press = 5.09223546611748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8850.8339 -8850.8339 -8979.3766 -8979.3766 248.67449 248.67449 89341.683 89341.683 3519.4227 3519.4227 177000 -8851.288 -8851.288 -8982.7576 -8982.7576 254.33684 254.33684 89439.554 89439.554 137.93639 137.93639 Loop time of 53.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.853 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.369 | 52.369 | 52.369 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18352 | 0.18352 | 0.18352 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.42735 | 0.42735 | 0.42735 | 0.0 | 0.81 Other | | 0.06183 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584482 ave 584482 max 584482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584482 Ave neighs/atom = 146.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.255255818151, Press = 5.13351623520241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8851.288 -8851.288 -8982.7576 -8982.7576 254.33684 254.33684 89439.554 89439.554 137.93639 137.93639 178000 -8845.3365 -8845.3365 -8978.7777 -8978.7777 258.15098 258.15098 89393.302 89393.302 -461.42573 -461.42573 Loop time of 50.2098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.947 hours/ns, 19.916 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.756 | 49.756 | 49.756 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069188 | 0.069188 | 0.069188 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32387 | 0.32387 | 0.32387 | 0.0 | 0.65 Other | | 0.06116 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583850 ave 583850 max 583850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583850 Ave neighs/atom = 145.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260374565088, Press = 4.96738500231875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8845.3365 -8845.3365 -8978.7777 -8978.7777 258.15098 258.15098 89393.302 89393.302 -461.42573 -461.42573 179000 -8852.5047 -8852.5047 -8983.0137 -8983.0137 252.47852 252.47852 89412.877 89412.877 -2276.68 -2276.68 Loop time of 51.5153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.412 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.978 | 50.978 | 50.978 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30615 | 0.30615 | 0.30615 | 0.0 | 0.59 Other | | 0.08137 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583810 ave 583810 max 583810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583810 Ave neighs/atom = 145.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264413911131, Press = 4.98859527578993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8852.5047 -8852.5047 -8983.0137 -8983.0137 252.47852 252.47852 89412.877 89412.877 -2276.68 -2276.68 180000 -8846.3645 -8846.3645 -8978.1251 -8978.1251 254.89981 254.89981 89377.008 89377.008 -442.61976 -442.61976 Loop time of 53.447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.710 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.966 | 52.966 | 52.966 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091354 | 0.091354 | 0.091354 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36756 | 0.36756 | 0.36756 | 0.0 | 0.69 Other | | 0.02172 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583604 ave 583604 max 583604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583604 Ave neighs/atom = 145.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270337588644, Press = 4.92344652063711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8846.3645 -8846.3645 -8978.1251 -8978.1251 254.89981 254.89981 89377.008 89377.008 -442.61976 -442.61976 181000 -8851.8727 -8851.8727 -8985.9726 -8985.9726 259.42534 259.42534 89538.274 89538.274 -2810.5089 -2810.5089 Loop time of 52.668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.630 hours/ns, 18.987 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.14 | 52.14 | 52.14 | 0.0 | 99.00 Neigh | 0.038313 | 0.038313 | 0.038313 | 0.0 | 0.07 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32789 | 0.32789 | 0.32789 | 0.0 | 0.62 Other | | 0.0315 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583190 ave 583190 max 583190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583190 Ave neighs/atom = 145.798 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.276067297837, Press = 4.8828435734178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8851.8727 -8851.8727 -8985.9726 -8985.9726 259.42534 259.42534 89538.274 89538.274 -2810.5089 -2810.5089 182000 -8852.5779 -8852.5779 -8982.9974 -8982.9974 252.30534 252.30534 89487.777 89487.777 -1554.8046 -1554.8046 Loop time of 49.2543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.682 hours/ns, 20.303 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.723 | 48.723 | 48.723 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072417 | 0.072417 | 0.072417 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43717 | 0.43717 | 0.43717 | 0.0 | 0.89 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582888 ave 582888 max 582888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582888 Ave neighs/atom = 145.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283082299959, Press = 4.82672726719158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8852.5779 -8852.5779 -8982.9974 -8982.9974 252.30534 252.30534 89487.777 89487.777 -1554.8046 -1554.8046 183000 -8850.0399 -8850.0399 -8979.6936 -8979.6936 250.82387 250.82387 89496.766 89496.766 -492.19055 -492.19055 Loop time of 48.159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.378 hours/ns, 20.765 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.696 | 47.696 | 47.696 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32556 | 0.32556 | 0.32556 | 0.0 | 0.68 Other | | 0.02084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583434 ave 583434 max 583434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583434 Ave neighs/atom = 145.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.280740208544, Press = 4.90592233136382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8850.0399 -8850.0399 -8979.6936 -8979.6936 250.82387 250.82387 89496.766 89496.766 -492.19055 -492.19055 184000 -8853.137 -8853.137 -8985.4326 -8985.4326 255.93486 255.93486 89409.428 89409.428 1266.7448 1266.7448 Loop time of 43.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.000 ns/day, 11.999 hours/ns, 23.151 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.724 | 42.724 | 42.724 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068046 | 0.068046 | 0.068046 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32277 | 0.32277 | 0.32277 | 0.0 | 0.75 Other | | 0.08059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583342 ave 583342 max 583342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583342 Ave neighs/atom = 145.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.286248176322, Press = 5.02306918929471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8853.137 -8853.137 -8985.4326 -8985.4326 255.93486 255.93486 89409.428 89409.428 1266.7448 1266.7448 185000 -8854.6431 -8854.6431 -8983.3413 -8983.3413 248.97535 248.97535 89469.802 89469.802 -231.5461 -231.5461 Loop time of 44.0892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.681 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.656 | 43.656 | 43.656 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 0.60 Other | | 0.04075 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583770 ave 583770 max 583770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583770 Ave neighs/atom = 145.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291312654006, Press = 4.86204959474014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8854.6431 -8854.6431 -8983.3413 -8983.3413 248.97535 248.97535 89469.802 89469.802 -231.5461 -231.5461 186000 -8849.8007 -8849.8007 -8984.3584 -8984.3584 260.31088 260.31088 89478.677 89478.677 -321.5073 -321.5073 Loop time of 42.4971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.531 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.069 | 42.069 | 42.069 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06777 | 0.06777 | 0.06777 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32015 | 0.32015 | 0.32015 | 0.0 | 0.75 Other | | 0.0406 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583786 ave 583786 max 583786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583786 Ave neighs/atom = 145.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.296627513995, Press = 4.86815369325189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8849.8007 -8849.8007 -8984.3584 -8984.3584 260.31088 260.31088 89478.677 89478.677 -321.5073 -321.5073 187000 -8856.1158 -8856.1158 -8986.569 -8986.569 252.37044 252.37044 89439.357 89439.357 1320.2066 1320.2066 Loop time of 37.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.283 hours/ns, 27.012 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.691 | 36.691 | 36.691 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067795 | 0.067795 | 0.067795 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24108 | 0.24108 | 0.24108 | 0.0 | 0.65 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583560 ave 583560 max 583560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583560 Ave neighs/atom = 145.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.303594419701, Press = 4.88905147889168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8856.1158 -8856.1158 -8986.569 -8986.569 252.37044 252.37044 89439.357 89439.357 1320.2066 1320.2066 188000 -8850.3974 -8850.3974 -8983.5918 -8983.5918 257.67377 257.67377 89462.876 89462.876 3831.1391 3831.1391 Loop time of 42.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.075 | 42.075 | 42.075 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067899 | 0.067899 | 0.067899 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30135 | 0.30135 | 0.30135 | 0.0 | 0.71 Other | | 0.04058 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583760 ave 583760 max 583760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583760 Ave neighs/atom = 145.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.306084342217, Press = 4.80543337038461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8850.3974 -8850.3974 -8983.5918 -8983.5918 257.67377 257.67377 89462.876 89462.876 3831.1391 3831.1391 189000 -8856.1453 -8856.1453 -8986.7491 -8986.7491 252.66196 252.66196 89510.29 89510.29 -1775.5883 -1775.5883 Loop time of 43.8516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.804 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.285 | 43.285 | 43.285 | 0.0 | 98.71 Neigh | 0.03725 | 0.03725 | 0.03725 | 0.0 | 0.08 Comm | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30067 | 0.30067 | 0.30067 | 0.0 | 0.69 Other | | 0.08062 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584088 ave 584088 max 584088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584088 Ave neighs/atom = 146.022 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.312682663396, Press = 4.65064515027834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8856.1453 -8856.1453 -8986.7491 -8986.7491 252.66196 252.66196 89510.29 89510.29 -1775.5883 -1775.5883 190000 -8860.0707 -8860.0707 -8989.5868 -8989.5868 250.5577 250.5577 89541.28 89541.28 -1910.9253 -1910.9253 Loop time of 42.3269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.757 hours/ns, 23.626 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.913 | 41.913 | 41.913 | 0.0 | 99.02 Neigh | 0.016356 | 0.016356 | 0.016356 | 0.0 | 0.04 Comm | 0.074852 | 0.074852 | 0.074852 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30191 | 0.30191 | 0.30191 | 0.0 | 0.71 Other | | 0.02064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582952 ave 582952 max 582952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582952 Ave neighs/atom = 145.738 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.305375884253, Press = 4.78379297124368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8860.0707 -8860.0707 -8989.5868 -8989.5868 250.5577 250.5577 89541.28 89541.28 -1910.9253 -1910.9253 191000 -8858.9163 -8858.9163 -8989.3398 -8989.3398 252.31319 252.31319 89528.117 89528.117 -801.69383 -801.69383 Loop time of 43.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.021 hours/ns, 23.108 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.763 | 42.763 | 42.763 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36235 | 0.36235 | 0.36235 | 0.0 | 0.84 Other | | 0.041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583204 ave 583204 max 583204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583204 Ave neighs/atom = 145.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.309016362373, Press = 4.68811134133514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8858.9163 -8858.9163 -8989.3398 -8989.3398 252.31319 252.31319 89528.117 89528.117 -801.69383 -801.69383 192000 -8858.6587 -8858.6587 -8990.5669 -8990.5669 255.18537 255.18537 89604.713 89604.713 -1572.8194 -1572.8194 Loop time of 41.5178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.533 hours/ns, 24.086 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.066 | 41.066 | 41.066 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088404 | 0.088404 | 0.088404 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34219 | 0.34219 | 0.34219 | 0.0 | 0.82 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582958 ave 582958 max 582958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582958 Ave neighs/atom = 145.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.316232179941, Press = 4.71639677665292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8858.6587 -8858.6587 -8990.5669 -8990.5669 255.18537 255.18537 89604.713 89604.713 -1572.8194 -1572.8194 193000 -8862.9759 -8862.9759 -8991.94 -8991.94 249.48974 249.48974 89589.029 89589.029 2315.2779 2315.2779 Loop time of 40.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.414 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.411 | 40.411 | 40.411 | 0.0 | 98.66 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.09 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36265 | 0.36265 | 0.36265 | 0.0 | 0.89 Other | | 0.02067 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582956 ave 582956 max 582956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582956 Ave neighs/atom = 145.739 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.315999718004, Press = 4.69363928827271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8862.9759 -8862.9759 -8991.94 -8991.94 249.48974 249.48974 89589.029 89589.029 2315.2779 2315.2779 194000 -8865.6341 -8865.6341 -8994.5215 -8994.5215 249.3414 249.3414 89560.655 89560.655 -30.87779 -30.87779 Loop time of 42.5124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.053 | 42.053 | 42.053 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30089 | 0.30089 | 0.30089 | 0.0 | 0.71 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582710 ave 582710 max 582710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582710 Ave neighs/atom = 145.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.311422155037, Press = 4.42739053082277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8865.6341 -8865.6341 -8994.5215 -8994.5215 249.3414 249.3414 89560.655 89560.655 -30.87779 -30.87779 195000 -8857.7789 -8857.7789 -8990.4003 -8990.4003 256.56518 256.56518 89581.307 89581.307 2106.1832 2106.1832 Loop time of 37.7602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.483 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.327 | 37.327 | 37.327 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058452 | 0.058452 | 0.058452 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33394 | 0.33394 | 0.33394 | 0.0 | 0.88 Other | | 0.0407 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583062 ave 583062 max 583062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583062 Ave neighs/atom = 145.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.307195154731, Press = 4.61715741586249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8857.7789 -8857.7789 -8990.4003 -8990.4003 256.56518 256.56518 89581.307 89581.307 2106.1832 2106.1832 196000 -8860.2788 -8860.2788 -8990.8183 -8990.8183 252.53737 252.53737 89597.413 89597.413 722.76607 722.76607 Loop time of 41.0372 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.368 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.607 | 40.607 | 40.607 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067972 | 0.067972 | 0.067972 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30133 | 0.30133 | 0.30133 | 0.0 | 0.73 Other | | 0.06099 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7285 ave 7285 max 7285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583020 ave 583020 max 583020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583020 Ave neighs/atom = 145.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.309382630988, Press = 4.52919448572217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8860.2788 -8860.2788 -8990.8183 -8990.8183 252.53737 252.53737 89597.413 89597.413 722.76607 722.76607 197000 -8862.1602 -8862.1602 -8991.9829 -8991.9829 251.15083 251.15083 89679.693 89679.693 -1776.0419 -1776.0419 Loop time of 51.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.374 hours/ns, 19.325 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.256 | 51.256 | 51.256 | 0.0 | 99.05 Neigh | 0.058033 | 0.058033 | 0.058033 | 0.0 | 0.11 Comm | 0.088889 | 0.088889 | 0.088889 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32275 | 0.32275 | 0.32275 | 0.0 | 0.62 Other | | 0.02075 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582704 ave 582704 max 582704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582704 Ave neighs/atom = 145.676 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.317093855209, Press = 4.4920638633004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8862.1602 -8862.1602 -8991.9829 -8991.9829 251.15083 251.15083 89679.693 89679.693 -1776.0419 -1776.0419 198000 -8863.9009 -8863.9009 -8995.9631 -8995.9631 255.48315 255.48315 89730.83 89730.83 -2642.9868 -2642.9868 Loop time of 52.1129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.189 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.439 | 51.439 | 51.439 | 0.0 | 98.71 Neigh | 0.038707 | 0.038707 | 0.038707 | 0.0 | 0.07 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38257 | 0.38257 | 0.38257 | 0.0 | 0.73 Other | | 0.1044 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7300 ave 7300 max 7300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582410 ave 582410 max 582410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582410 Ave neighs/atom = 145.602 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.32125219371, Press = 4.41300187123958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8863.9009 -8863.9009 -8995.9631 -8995.9631 255.48315 255.48315 89730.83 89730.83 -2642.9868 -2642.9868 199000 -8866.6164 -8866.6164 -8998.7067 -8998.7067 255.53753 255.53753 89748.027 89748.027 894.37075 894.37075 Loop time of 52.8189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.672 hours/ns, 18.933 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.36 | 52.36 | 52.36 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083634 | 0.083634 | 0.083634 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31385 | 0.31385 | 0.31385 | 0.0 | 0.59 Other | | 0.06118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581688 ave 581688 max 581688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581688 Ave neighs/atom = 145.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.322350597118, Press = 4.38327343545962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8866.6164 -8866.6164 -8998.7067 -8998.7067 255.53753 255.53753 89748.027 89748.027 894.37075 894.37075 200000 -8867.3764 -8867.3764 -8997.8416 -8997.8416 252.39374 252.39374 89750.295 89750.295 -2426.8314 -2426.8314 Loop time of 51.9747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.437 hours/ns, 19.240 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.327 | 51.327 | 51.327 | 0.0 | 98.75 Neigh | 0.053359 | 0.053359 | 0.053359 | 0.0 | 0.10 Comm | 0.09787 | 0.09787 | 0.09787 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4757 | 0.4757 | 0.4757 | 0.0 | 0.92 Other | | 0.02119 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581892 ave 581892 max 581892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581892 Ave neighs/atom = 145.473 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.316395891331, Press = 4.30999872986982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8867.3764 -8867.3764 -8997.8416 -8997.8416 252.39374 252.39374 89750.295 89750.295 -2426.8314 -2426.8314 201000 -8868.8394 -8868.8394 -8998.7466 -8998.7466 251.3144 251.3144 89697.288 89697.288 3053.151 3053.151 Loop time of 51.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.435 | 51.435 | 51.435 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36669 | 0.36669 | 0.36669 | 0.0 | 0.71 Other | | 0.08105 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581908 ave 581908 max 581908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581908 Ave neighs/atom = 145.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.315451527687, Press = 4.35680632825494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8868.8394 -8868.8394 -8998.7466 -8998.7466 251.3144 251.3144 89697.288 89697.288 3053.151 3053.151 202000 -8870.1277 -8870.1277 -8999.667 -8999.667 250.60257 250.60257 89759.074 89759.074 644.19861 644.19861 Loop time of 50.7432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.095 hours/ns, 19.707 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.109 | 50.109 | 50.109 | 0.0 | 98.75 Neigh | 0.038868 | 0.038868 | 0.038868 | 0.0 | 0.08 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44467 | 0.44467 | 0.44467 | 0.0 | 0.88 Other | | 0.041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581918 ave 581918 max 581918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581918 Ave neighs/atom = 145.48 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.311078142759, Press = 4.36215019055078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8870.1277 -8870.1277 -8999.667 -8999.667 250.60257 250.60257 89759.074 89759.074 644.19861 644.19861 203000 -8873.7046 -8873.7046 -9001.4265 -9001.4265 247.08663 247.08663 89889.644 89889.644 70.235881 70.235881 Loop time of 52.4304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.564 hours/ns, 19.073 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.018 | 52.018 | 52.018 | 0.0 | 99.21 Neigh | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.07 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.43 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7288 ave 7288 max 7288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581930 ave 581930 max 581930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581930 Ave neighs/atom = 145.482 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.307720606496, Press = 4.41098721629525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8873.7046 -8873.7046 -9001.4265 -9001.4265 247.08663 247.08663 89889.644 89889.644 70.235881 70.235881 204000 -8872.3195 -8872.3195 -9002.8472 -9002.8472 252.51464 252.51464 89837.926 89837.926 456.24479 456.24479 Loop time of 50.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.019 hours/ns, 19.814 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.956 | 49.956 | 49.956 | 0.0 | 98.99 Neigh | 0.03846 | 0.03846 | 0.03846 | 0.0 | 0.08 Comm | 0.12944 | 0.12944 | 0.12944 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32306 | 0.32306 | 0.32306 | 0.0 | 0.64 Other | | 0.0212 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581394 ave 581394 max 581394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581394 Ave neighs/atom = 145.349 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.310002508266, Press = 4.36354011179737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8872.3195 -8872.3195 -9002.8472 -9002.8472 252.51464 252.51464 89837.926 89837.926 456.24479 456.24479 205000 -8874.7079 -8874.7079 -9003.0014 -9003.0014 248.19241 248.19241 89823.904 89823.904 1387.4601 1387.4601 Loop time of 51.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.326 hours/ns, 19.389 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.16 | 51.16 | 51.16 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069243 | 0.069243 | 0.069243 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28439 | 0.28439 | 0.28439 | 0.0 | 0.55 Other | | 0.06121 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581394 ave 581394 max 581394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581394 Ave neighs/atom = 145.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.304967556245, Press = 4.4258207356369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8874.7079 -8874.7079 -9003.0014 -9003.0014 248.19241 248.19241 89823.904 89823.904 1387.4601 1387.4601 206000 -8876.4465 -8876.4465 -9006.4068 -9006.4068 251.41688 251.41688 89879.535 89879.535 -852.8517 -852.8517 Loop time of 49.5349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.760 hours/ns, 20.188 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.199 | 49.199 | 49.199 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049243 | 0.049243 | 0.049243 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26525 | 0.26525 | 0.26525 | 0.0 | 0.54 Other | | 0.02129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581290 ave 581290 max 581290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581290 Ave neighs/atom = 145.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.306977410551, Press = 4.27558888137917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8876.4465 -8876.4465 -9006.4068 -9006.4068 251.41688 251.41688 89879.535 89879.535 -852.8517 -852.8517 207000 -8869.7887 -8869.7887 -9002.9383 -9002.9383 257.58676 257.58676 89896.31 89896.31 -234.18797 -234.18797 Loop time of 48.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.425 hours/ns, 20.692 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.875 | 47.875 | 47.875 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2744 | 0.2744 | 0.2744 | 0.0 | 0.57 Other | | 0.05 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581216 ave 581216 max 581216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581216 Ave neighs/atom = 145.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.308812968594, Press = 4.1498193655195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8869.7887 -8869.7887 -9002.9383 -9002.9383 257.58676 257.58676 89896.31 89896.31 -234.18797 -234.18797 208000 -8876.4522 -8876.4522 -9006.9031 -9006.9031 252.36608 252.36608 89921.117 89921.117 -3421.6705 -3421.6705 Loop time of 49.3377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.705 hours/ns, 20.268 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.781 | 48.781 | 48.781 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06963 | 0.06963 | 0.06963 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44539 | 0.44539 | 0.44539 | 0.0 | 0.90 Other | | 0.04127 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581216 ave 581216 max 581216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581216 Ave neighs/atom = 145.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.314663218295, Press = 4.24158660592246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8876.4522 -8876.4522 -9006.9031 -9006.9031 252.36608 252.36608 89921.117 89921.117 -3421.6705 -3421.6705 209000 -8873.1699 -8873.1699 -9005.1737 -9005.1737 255.37033 255.37033 89944.795 89944.795 629.56502 629.56502 Loop time of 48.8227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.562 hours/ns, 20.482 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.301 | 48.301 | 48.301 | 0.0 | 98.93 Neigh | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.08 Comm | 0.10985 | 0.10985 | 0.10985 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30401 | 0.30401 | 0.30401 | 0.0 | 0.62 Other | | 0.07024 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7285 ave 7285 max 7285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581108 ave 581108 max 581108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581108 Ave neighs/atom = 145.277 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.321205487204, Press = 4.21863975684109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8873.1699 -8873.1699 -9005.1737 -9005.1737 255.37033 255.37033 89944.795 89944.795 629.56502 629.56502 210000 -8877.6983 -8877.6983 -9009.3369 -9009.3369 254.66368 254.66368 89973.302 89973.302 -388.29003 -388.29003 Loop time of 47.0224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.457 | 46.457 | 46.457 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069538 | 0.069538 | 0.069538 | 0.0 | 0.15 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.41451 | 0.41451 | 0.41451 | 0.0 | 0.88 Other | | 0.0811 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580842 ave 580842 max 580842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580842 Ave neighs/atom = 145.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.323450523012, Press = 4.12434719411907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8877.6983 -8877.6983 -9009.3369 -9009.3369 254.66368 254.66368 89973.302 89973.302 -388.29003 -388.29003 211000 -8879.8696 -8879.8696 -9010.1425 -9010.1425 252.02187 252.02187 89938.332 89938.332 462.4913 462.4913 Loop time of 46.5264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.924 hours/ns, 21.493 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.023 | 46.023 | 46.023 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068931 | 0.068931 | 0.068931 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39347 | 0.39347 | 0.39347 | 0.0 | 0.85 Other | | 0.041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580750 ave 580750 max 580750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580750 Ave neighs/atom = 145.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.322909855071, Press = 4.08887757124191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8879.8696 -8879.8696 -9010.1425 -9010.1425 252.02187 252.02187 89938.332 89938.332 462.4913 462.4913 212000 -8876.8571 -8876.8571 -9008.7306 -9008.7306 255.11813 255.11813 89867.473 89867.473 3083.3842 3083.3842 Loop time of 46.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.214 | 46.214 | 46.214 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088905 | 0.088905 | 0.088905 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32421 | 0.32421 | 0.32421 | 0.0 | 0.69 Other | | 0.04115 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580776 ave 580776 max 580776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580776 Ave neighs/atom = 145.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.317603458071, Press = 4.1932531381002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8876.8571 -8876.8571 -9008.7306 -9008.7306 255.11813 255.11813 89867.473 89867.473 3083.3842 3083.3842 213000 -8879.3099 -8879.3099 -9009.7609 -9009.7609 252.36636 252.36636 89969.665 89969.665 -344.30867 -344.30867 Loop time of 50.5331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.037 hours/ns, 19.789 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.071 | 50.071 | 50.071 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33828 | 0.33828 | 0.33828 | 0.0 | 0.67 Other | | 0.02137 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581440 ave 581440 max 581440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581440 Ave neighs/atom = 145.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.321598728633, Press = 4.07159368442753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8879.3099 -8879.3099 -9009.7609 -9009.7609 252.36636 252.36636 89969.665 89969.665 -344.30867 -344.30867 214000 -8880.3489 -8880.3489 -9012.334 -9012.334 255.33402 255.33402 89933.435 89933.435 803.16546 803.16546 Loop time of 55.021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.284 hours/ns, 18.175 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.504 | 54.504 | 54.504 | 0.0 | 99.06 Neigh | 0.057357 | 0.057357 | 0.057357 | 0.0 | 0.10 Comm | 0.091307 | 0.091307 | 0.091307 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34721 | 0.34721 | 0.34721 | 0.0 | 0.63 Other | | 0.02088 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579708 ave 579708 max 579708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579708 Ave neighs/atom = 144.927 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.319358259619, Press = 4.11205003344592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8880.3489 -8880.3489 -9012.334 -9012.334 255.33402 255.33402 89933.435 89933.435 803.16546 803.16546 215000 -8879.4354 -8879.4354 -9010.3374 -9010.3374 253.23879 253.23879 90045.884 90045.884 -3480.7399 -3480.7399 Loop time of 51.367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.468 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.965 | 50.965 | 50.965 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088859 | 0.088859 | 0.088859 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28866 | 0.28866 | 0.28866 | 0.0 | 0.56 Other | | 0.02412 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580860 ave 580860 max 580860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580860 Ave neighs/atom = 145.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.321252220517, Press = 4.05844116760354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8879.4354 -8879.4354 -9010.3374 -9010.3374 253.23879 253.23879 90045.884 90045.884 -3480.7399 -3480.7399 216000 -8882.7609 -8882.7609 -9013.2153 -9013.2153 252.37286 252.37286 90017.451 90017.451 -968.34466 -968.34466 Loop time of 52.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.570 hours/ns, 19.065 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.851 | 51.851 | 51.851 | 0.0 | 98.86 Neigh | 0.036874 | 0.036874 | 0.036874 | 0.0 | 0.07 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40395 | 0.40395 | 0.40395 | 0.0 | 0.77 Other | | 0.04088 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580670 ave 580670 max 580670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580670 Ave neighs/atom = 145.167 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.325636516245, Press = 4.10789061493774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8882.7609 -8882.7609 -9013.2153 -9013.2153 252.37286 252.37286 90017.451 90017.451 -968.34466 -968.34466 217000 -8879.8404 -8879.8404 -9010.6508 -9010.6508 253.06166 253.06166 90062.709 90062.709 -1478.5395 -1478.5395 Loop time of 50.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.033 hours/ns, 19.794 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.948 | 49.948 | 49.948 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44317 | 0.44317 | 0.44317 | 0.0 | 0.88 Other | | 0.02081 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580274 ave 580274 max 580274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580274 Ave neighs/atom = 145.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.327876200782, Press = 3.89834240033661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8879.8404 -8879.8404 -9010.6508 -9010.6508 253.06166 253.06166 90062.709 90062.709 -1478.5395 -1478.5395 218000 -8883.1447 -8883.1447 -9015.1534 -9015.1534 255.3798 255.3798 90075.665 90075.665 -960.75906 -960.75906 Loop time of 51.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.188 hours/ns, 19.578 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.444 | 50.444 | 50.444 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20721 | 0.20721 | 0.20721 | 0.0 | 0.41 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.3839 | 0.3839 | 0.3839 | 0.0 | 0.75 Other | | 0.04087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579956 ave 579956 max 579956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579956 Ave neighs/atom = 144.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.321784678193, Press = 4.11203502212277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8883.1447 -8883.1447 -9015.1534 -9015.1534 255.3798 255.3798 90075.665 90075.665 -960.75906 -960.75906 219000 -8880.3799 -8880.3799 -9012.3216 -9012.3216 255.25014 255.25014 90109.834 90109.834 -3107.4528 -3107.4528 Loop time of 49.1449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.651 hours/ns, 20.348 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.63 | 48.63 | 48.63 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33416 | 0.33416 | 0.33416 | 0.0 | 0.68 Other | | 0.05148 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283 ave 7283 max 7283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579822 ave 579822 max 579822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579822 Ave neighs/atom = 144.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.321597320732, Press = 4.09094518856845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8880.3799 -8880.3799 -9012.3216 -9012.3216 255.25014 255.25014 90109.834 90109.834 -3107.4528 -3107.4528 220000 -8884.6804 -8884.6804 -9015.0064 -9015.0064 252.12451 252.12451 90078.22 90078.22 2105.1814 2105.1814 Loop time of 46.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.462 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.131 | 46.131 | 46.131 | 0.0 | 99.01 Neigh | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.08 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25423 | 0.25423 | 0.25423 | 0.0 | 0.55 Other | | 0.06054 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579778 ave 579778 max 579778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579778 Ave neighs/atom = 144.945 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.323263350762, Press = 4.07153116311821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8884.6804 -8884.6804 -9015.0064 -9015.0064 252.12451 252.12451 90078.22 90078.22 2105.1814 2105.1814 221000 -8885.7057 -8885.7057 -9016.044 -9016.044 252.14817 252.14817 90167.793 90167.793 209.02401 209.02401 Loop time of 47.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.154 hours/ns, 21.118 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.738 | 46.738 | 46.738 | 0.0 | 98.70 Neigh | 0.038704 | 0.038704 | 0.038704 | 0.0 | 0.08 Comm | 0.048518 | 0.048518 | 0.048518 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4875 | 0.4875 | 0.4875 | 0.0 | 1.03 Other | | 0.04081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579104 ave 579104 max 579104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579104 Ave neighs/atom = 144.776 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.325654548782, Press = 3.9266583006957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8885.7057 -8885.7057 -9016.044 -9016.044 252.14817 252.14817 90167.793 90167.793 209.02401 209.02401 222000 -8882.8726 -8882.8726 -9013.2839 -9013.2839 252.28953 252.28953 90169.338 90169.338 2016.5034 2016.5034 Loop time of 46.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.030 hours/ns, 21.318 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.357 | 46.357 | 46.357 | 0.0 | 98.82 Neigh | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.08 Comm | 0.078873 | 0.078873 | 0.078873 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3939 | 0.3939 | 0.3939 | 0.0 | 0.84 Other | | 0.04076 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580056 ave 580056 max 580056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580056 Ave neighs/atom = 145.014 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.326446714788, Press = 4.03506133743513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8882.8726 -8882.8726 -9013.2839 -9013.2839 252.28953 252.28953 90169.338 90169.338 2016.5034 2016.5034 223000 -8888.2818 -8888.2818 -9020.2033 -9020.2033 255.21107 255.21107 90228.051 90228.051 -1028.1941 -1028.1941 Loop time of 44.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.484 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.085 | 44.085 | 44.085 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088015 | 0.088015 | 0.088015 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28209 | 0.28209 | 0.28209 | 0.0 | 0.63 Other | | 0.02086 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579546 ave 579546 max 579546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579546 Ave neighs/atom = 144.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.332978439464, Press = 3.96293350059779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8888.2818 -8888.2818 -9020.2033 -9020.2033 255.21107 255.21107 90228.051 90228.051 -1028.1941 -1028.1941 224000 -8890.3142 -8890.3142 -9017.7559 -9017.7559 246.5445 246.5445 90245.133 90245.133 1196.7449 1196.7449 Loop time of 45.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.966 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.11 | 45.11 | 45.11 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06866 | 0.06866 | 0.06866 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30298 | 0.30298 | 0.30298 | 0.0 | 0.67 Other | | 0.04352 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578930 ave 578930 max 578930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578930 Ave neighs/atom = 144.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.340719809848, Press = 4.01617597998856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8890.3142 -8890.3142 -9017.7559 -9017.7559 246.5445 246.5445 90245.133 90245.133 1196.7449 1196.7449 225000 -8890.4715 -8890.4715 -9019.9502 -9019.9502 250.48544 250.48544 90313.074 90313.074 -2891.6078 -2891.6078 Loop time of 44.9862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.496 hours/ns, 22.229 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.353 | 44.353 | 44.353 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44343 | 0.44343 | 0.44343 | 0.0 | 0.99 Other | | 0.08089 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578818 ave 578818 max 578818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578818 Ave neighs/atom = 144.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.340236324944, Press = 3.97613540434093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8890.4715 -8890.4715 -9019.9502 -9019.9502 250.48544 250.48544 90313.074 90313.074 -2891.6078 -2891.6078 226000 -8888.8667 -8888.8667 -9020.7176 -9020.7176 255.07464 255.07464 90193.574 90193.574 -587.73376 -587.73376 Loop time of 44.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.392 hours/ns, 22.416 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.03 | 44.03 | 44.03 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43274 | 0.43274 | 0.43274 | 0.0 | 0.97 Other | | 0.02064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578564 ave 578564 max 578564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578564 Ave neighs/atom = 144.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.341815570906, Press = 3.78124811793874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8888.8667 -8888.8667 -9020.7176 -9020.7176 255.07464 255.07464 90193.574 90193.574 -587.73376 -587.73376 227000 -8885.4381 -8885.4381 -9018.4392 -9018.4392 257.29972 257.29972 90276.909 90276.909 2836.6939 2836.6939 Loop time of 45.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.600 hours/ns, 22.046 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.987 | 44.987 | 44.987 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048526 | 0.048526 | 0.048526 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28276 | 0.28276 | 0.28276 | 0.0 | 0.62 Other | | 0.04082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579164 ave 579164 max 579164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579164 Ave neighs/atom = 144.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338550152492, Press = 3.83003918468786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8885.4381 -8885.4381 -9018.4392 -9018.4392 257.29972 257.29972 90276.909 90276.909 2836.6939 2836.6939 228000 -8891.5234 -8891.5234 -9019.4537 -9019.4537 247.48998 247.48998 90340.428 90340.428 -2991.0536 -2991.0536 Loop time of 45.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.522 hours/ns, 22.184 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.645 | 44.645 | 44.645 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088601 | 0.088601 | 0.088601 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28319 | 0.28319 | 0.28319 | 0.0 | 0.63 Other | | 0.06094 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578584 ave 578584 max 578584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578584 Ave neighs/atom = 144.646 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.339925990609, Press = 3.7503973039603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8891.5234 -8891.5234 -9019.4537 -9019.4537 247.48998 247.48998 90340.428 90340.428 -2991.0536 -2991.0536 229000 -8888.8903 -8888.8903 -9018.335 -9018.335 250.41966 250.41966 90269.887 90269.887 1169.5135 1169.5135 Loop time of 42.9218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.923 hours/ns, 23.298 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.501 | 42.501 | 42.501 | 0.0 | 99.02 Neigh | 0.033089 | 0.033089 | 0.033089 | 0.0 | 0.08 Comm | 0.066427 | 0.066427 | 0.066427 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28089 | 0.28089 | 0.28089 | 0.0 | 0.65 Other | | 0.0408 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578128 ave 578128 max 578128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578128 Ave neighs/atom = 144.532 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.340176493048, Press = 3.81202984207348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8888.8903 -8888.8903 -9018.335 -9018.335 250.41966 250.41966 90269.887 90269.887 1169.5135 1169.5135 230000 -8886.264 -8886.264 -9019.5707 -9019.5707 257.89082 257.89082 90256.439 90256.439 1226.9645 1226.9645 Loop time of 41.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.586 hours/ns, 23.976 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.284 | 41.284 | 41.284 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0993 | 0.0993 | 0.0993 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30392 | 0.30392 | 0.30392 | 0.0 | 0.73 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578564 ave 578564 max 578564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578564 Ave neighs/atom = 144.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.33723586628, Press = 3.84366041464516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8886.264 -8886.264 -9019.5707 -9019.5707 257.89082 257.89082 90256.439 90256.439 1226.9645 1226.9645 231000 -8890.4256 -8890.4256 -9021.5452 -9021.5452 253.65975 253.65975 90295.209 90295.209 542.66775 542.66775 Loop time of 44.2525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.292 hours/ns, 22.598 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.81 | 43.81 | 43.81 | 0.0 | 99.00 Neigh | 0.038899 | 0.038899 | 0.038899 | 0.0 | 0.09 Comm | 0.048676 | 0.048676 | 0.048676 | 0.0 | 0.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33378 | 0.33378 | 0.33378 | 0.0 | 0.75 Other | | 0.02079 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578504 ave 578504 max 578504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578504 Ave neighs/atom = 144.626 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.334323473767, Press = 3.78168374092067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8890.4256 -8890.4256 -9021.5452 -9021.5452 253.65975 253.65975 90295.209 90295.209 542.66775 542.66775 232000 -8891.681 -8891.681 -9021.3439 -9021.3439 250.84169 250.84169 90310.611 90310.611 769.43636 769.43636 Loop time of 46.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.867 hours/ns, 21.588 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.839 | 45.839 | 45.839 | 0.0 | 98.96 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.08 Comm | 0.12011 | 0.12011 | 0.12011 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26265 | 0.26265 | 0.26265 | 0.0 | 0.57 Other | | 0.06089 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577634 ave 577634 max 577634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577634 Ave neighs/atom = 144.409 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.33262193314, Press = 3.84841962106852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8891.681 -8891.681 -9021.3439 -9021.3439 250.84169 250.84169 90310.611 90310.611 769.43636 769.43636 233000 -8889.7949 -8889.7949 -9020.2795 -9020.2795 252.43137 252.43137 90385.475 90385.475 418.40764 418.40764 Loop time of 59.6138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.559 hours/ns, 16.775 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.722 | 58.722 | 58.722 | 0.0 | 98.50 Neigh | 0.058311 | 0.058311 | 0.058311 | 0.0 | 0.10 Comm | 0.18859 | 0.18859 | 0.18859 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.58383 | 0.58383 | 0.58383 | 0.0 | 0.98 Other | | 0.06077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7262 ave 7262 max 7262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578066 ave 578066 max 578066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578066 Ave neighs/atom = 144.517 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.330560224946, Press = 3.76519687944031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8889.7949 -8889.7949 -9020.2795 -9020.2795 252.43137 252.43137 90385.475 90385.475 418.40764 418.40764 234000 -8892.5061 -8892.5061 -9023.5173 -9023.5173 253.44987 253.44987 90425.615 90425.615 -379.96375 -379.96375 Loop time of 57.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.864 hours/ns, 17.510 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.36 | 56.36 | 56.36 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55146 | 0.55146 | 0.55146 | 0.0 | 0.97 Other | | 0.04084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578090 ave 578090 max 578090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578090 Ave neighs/atom = 144.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.332792045062, Press = 3.82325705403372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8892.5061 -8892.5061 -9023.5173 -9023.5173 253.44987 253.44987 90425.615 90425.615 -379.96375 -379.96375 235000 -8887.9278 -8887.9278 -9021.087 -9021.087 257.60548 257.60548 90400.424 90400.424 -36.685261 -36.685261 Loop time of 57.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.088 hours/ns, 17.266 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.256 | 57.256 | 57.256 | 0.0 | 98.86 Neigh | 0.095208 | 0.095208 | 0.095208 | 0.0 | 0.16 Comm | 0.08942 | 0.08942 | 0.08942 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43666 | 0.43666 | 0.43666 | 0.0 | 0.75 Other | | 0.04113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578132 ave 578132 max 578132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578132 Ave neighs/atom = 144.533 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.332889684125, Press = 3.76046705719764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8887.9278 -8887.9278 -9021.087 -9021.087 257.60548 257.60548 90400.424 90400.424 -36.685261 -36.685261 236000 -8894.5296 -8894.5296 -9023.571 -9023.571 249.63922 249.63922 90401.145 90401.145 857.18247 857.18247 Loop time of 55.8803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.522 hours/ns, 17.895 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.361 | 55.361 | 55.361 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088528 | 0.088528 | 0.088528 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34943 | 0.34943 | 0.34943 | 0.0 | 0.63 Other | | 0.08084 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578216 ave 578216 max 578216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578216 Ave neighs/atom = 144.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.3338762099, Press = 3.70519419112823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8894.5296 -8894.5296 -9023.571 -9023.571 249.63922 249.63922 90401.145 90401.145 857.18247 857.18247 237000 -8888.8273 -8888.8273 -9023.5544 -9023.5544 260.63875 260.63875 90371.944 90371.944 597.48013 597.48013 Loop time of 55.5201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.836 | 54.836 | 54.836 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088245 | 0.088245 | 0.088245 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54471 | 0.54471 | 0.54471 | 0.0 | 0.98 Other | | 0.05101 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7262 ave 7262 max 7262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578028 ave 578028 max 578028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578028 Ave neighs/atom = 144.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.336364846187, Press = 3.71783201406962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8888.8273 -8888.8273 -9023.5544 -9023.5544 260.63875 260.63875 90371.944 90371.944 597.48013 597.48013 238000 -8895.0381 -8895.0381 -9025.5147 -9025.5147 252.41588 252.41588 90361.32 90361.32 3574.0354 3574.0354 Loop time of 55.52 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.99 | 54.99 | 54.99 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13791 | 0.13791 | 0.13791 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37102 | 0.37102 | 0.37102 | 0.0 | 0.67 Other | | 0.0207 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578488 ave 578488 max 578488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578488 Ave neighs/atom = 144.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.341032814541, Press = 3.69877525678404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8895.0381 -8895.0381 -9025.5147 -9025.5147 252.41588 252.41588 90361.32 90361.32 3574.0354 3574.0354 239000 -8890.6895 -8890.6895 -9022.4868 -9022.4868 254.97086 254.97086 90386.92 90386.92 2400.4151 2400.4151 Loop time of 55.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.555 hours/ns, 17.858 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.232 | 55.232 | 55.232 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53731 | 0.53731 | 0.53731 | 0.0 | 0.96 Other | | 0.0811 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578626 ave 578626 max 578626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578626 Ave neighs/atom = 144.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.343476967275, Press = 3.75782210289552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8890.6895 -8890.6895 -9022.4868 -9022.4868 254.97086 254.97086 90386.92 90386.92 2400.4151 2400.4151 240000 -8894.4335 -8894.4335 -9024.8523 -9024.8523 252.30396 252.30396 90424.226 90424.226 -645.62088 -645.62088 Loop time of 55.8032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.501 hours/ns, 17.920 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.409 | 55.409 | 55.409 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08861 | 0.08861 | 0.08861 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26443 | 0.26443 | 0.26443 | 0.0 | 0.47 Other | | 0.04097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577986 ave 577986 max 577986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577986 Ave neighs/atom = 144.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.342415186395, Press = 3.59243393260251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8894.4335 -8894.4335 -9024.8523 -9024.8523 252.30396 252.30396 90424.226 90424.226 -645.62088 -645.62088 241000 -8893.34 -8893.34 -9023.731 -9023.731 252.25026 252.25026 90395.755 90395.755 -1166.6218 -1166.6218 Loop time of 55.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.459 hours/ns, 17.969 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.04 | 55.04 | 55.04 | 0.0 | 98.90 Neigh | 0.058417 | 0.058417 | 0.058417 | 0.0 | 0.10 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36498 | 0.36498 | 0.36498 | 0.0 | 0.66 Other | | 0.08119 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282 ave 7282 max 7282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578130 ave 578130 max 578130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578130 Ave neighs/atom = 144.532 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.345739722738, Press = 3.45054192103959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8893.34 -8893.34 -9023.731 -9023.731 252.25026 252.25026 90395.755 90395.755 -1166.6218 -1166.6218 242000 -8895.8829 -8895.8829 -9026.0991 -9026.0991 251.9121 251.9121 90410.277 90410.277 1508.9682 1508.9682 Loop time of 55.8812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.523 hours/ns, 17.895 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.402 | 55.402 | 55.402 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34893 | 0.34893 | 0.34893 | 0.0 | 0.62 Other | | 0.0403 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578256 ave 578256 max 578256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578256 Ave neighs/atom = 144.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.349134116789, Press = 3.61242291866724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8895.8829 -8895.8829 -9026.0991 -9026.0991 251.9121 251.9121 90410.277 90410.277 1508.9682 1508.9682 243000 -8891.8157 -8891.8157 -9024.3494 -9024.3494 256.39549 256.39549 90401.984 90401.984 942.13091 942.13091 Loop time of 55.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.499 hours/ns, 17.922 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.164 | 55.164 | 55.164 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087744 | 0.087744 | 0.087744 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47373 | 0.47373 | 0.47373 | 0.0 | 0.85 Other | | 0.07063 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578098 ave 578098 max 578098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578098 Ave neighs/atom = 144.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.353614898385, Press = 3.66783728388642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8891.8157 -8891.8157 -9024.3494 -9024.3494 256.39549 256.39549 90401.984 90401.984 942.13091 942.13091 244000 -8892.735 -8892.735 -9024.8775 -9024.8775 255.63866 255.63866 90396.503 90396.503 989.04722 989.04722 Loop time of 56.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.794 hours/ns, 17.588 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.323 | 56.323 | 56.323 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088688 | 0.088688 | 0.088688 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38443 | 0.38443 | 0.38443 | 0.0 | 0.68 Other | | 0.06095 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578338 ave 578338 max 578338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578338 Ave neighs/atom = 144.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350594621108, Press = 3.56420395097782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8892.735 -8892.735 -9024.8775 -9024.8775 255.63866 255.63866 90396.503 90396.503 989.04722 989.04722 245000 -8895.5837 -8895.5837 -9027.8432 -9027.8432 255.86514 255.86514 90429.477 90429.477 2153.8239 2153.8239 Loop time of 57.5016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.973 hours/ns, 17.391 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.759 | 56.759 | 56.759 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55581 | 0.55581 | 0.55581 | 0.0 | 0.97 Other | | 0.0985 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578200 ave 578200 max 578200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578200 Ave neighs/atom = 144.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.345606139516, Press = 3.62599520823317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8895.5837 -8895.5837 -9027.8432 -9027.8432 255.86514 255.86514 90429.477 90429.477 2153.8239 2153.8239 246000 -8898.0527 -8898.0527 -9026.8217 -9026.8217 249.11243 249.11243 90407.648 90407.648 -552.98258 -552.98258 Loop time of 54.3091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.086 hours/ns, 18.413 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.633 | 53.633 | 53.633 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10956 | 0.10956 | 0.10956 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50543 | 0.50543 | 0.50543 | 0.0 | 0.93 Other | | 0.06075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577862 ave 577862 max 577862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577862 Ave neighs/atom = 144.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350639714504, Press = 3.56661801506156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8898.0527 -8898.0527 -9026.8217 -9026.8217 249.11243 249.11243 90407.648 90407.648 -552.98258 -552.98258 247000 -8890.2316 -8890.2316 -9022.8626 -9022.8626 256.58354 256.58354 90428.986 90428.986 -1634.7591 -1634.7591 Loop time of 56.9652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.824 hours/ns, 17.555 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.408 | 56.408 | 56.408 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18355 | 0.18355 | 0.18355 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31288 | 0.31288 | 0.31288 | 0.0 | 0.55 Other | | 0.06075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577878 ave 577878 max 577878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577878 Ave neighs/atom = 144.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.354145967284, Press = 3.59915461059501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8890.2316 -8890.2316 -9022.8626 -9022.8626 256.58354 256.58354 90428.986 90428.986 -1634.7591 -1634.7591 248000 -8898.7018 -8898.7018 -9027.1704 -9027.1704 248.53122 248.53122 90432.343 90432.343 366.69965 366.69965 Loop time of 55.0102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.281 hours/ns, 18.178 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.308 | 54.308 | 54.308 | 0.0 | 98.72 Neigh | 0.037713 | 0.037713 | 0.037713 | 0.0 | 0.07 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4845 | 0.4845 | 0.4845 | 0.0 | 0.88 Other | | 0.04072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578446 ave 578446 max 578446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578446 Ave neighs/atom = 144.612 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.355902495256, Press = 3.50664873912796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8898.7018 -8898.7018 -9027.1704 -9027.1704 248.53122 248.53122 90432.343 90432.343 366.69965 366.69965 249000 -8895.8887 -8895.8887 -9024.796 -9024.796 249.37988 249.37988 90471.254 90471.254 569.8718 569.8718 Loop time of 52.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.586 hours/ns, 19.044 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.986 | 51.986 | 51.986 | 0.0 | 99.00 Neigh | 0.035847 | 0.035847 | 0.035847 | 0.0 | 0.07 Comm | 0.088427 | 0.088427 | 0.088427 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34801 | 0.34801 | 0.34801 | 0.0 | 0.66 Other | | 0.05071 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578108 ave 578108 max 578108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578108 Ave neighs/atom = 144.527 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.3521432606, Press = 3.54862095411969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8895.8887 -8895.8887 -9024.796 -9024.796 249.37988 249.37988 90471.254 90471.254 569.8718 569.8718 250000 -8902.3074 -8902.3074 -9030.5143 -9030.5143 248.02482 248.02482 90397.783 90397.783 351.59775 351.59775 Loop time of 52.5246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.590 hours/ns, 19.039 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.005 | 52.005 | 52.005 | 0.0 | 99.01 Neigh | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.07 Comm | 0.047798 | 0.047798 | 0.047798 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 0.75 Other | | 0.04065 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577678 ave 577678 max 577678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577678 Ave neighs/atom = 144.419 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.348808456294, Press = 3.47082063122425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8902.3074 -8902.3074 -9030.5143 -9030.5143 248.02482 248.02482 90397.783 90397.783 351.59775 351.59775 251000 -8897.1441 -8897.1441 -9027.41 -9027.41 252.00832 252.00832 90410.926 90410.926 1088.4721 1088.4721 Loop time of 54.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.190 hours/ns, 18.287 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.164 | 54.164 | 54.164 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36618 | 0.36618 | 0.36618 | 0.0 | 0.67 Other | | 0.04143 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578126 ave 578126 max 578126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578126 Ave neighs/atom = 144.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.340725009352, Press = 3.51481834530344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8897.1441 -8897.1441 -9027.41 -9027.41 252.00832 252.00832 90410.926 90410.926 1088.4721 1088.4721 252000 -8900.3208 -8900.3208 -9028.3338 -9028.3338 247.64978 247.64978 90480.921 90480.921 -2359.1346 -2359.1346 Loop time of 49.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.846 hours/ns, 20.062 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.286 | 49.286 | 49.286 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08828 | 0.08828 | 0.08828 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.43201 | 0.43201 | 0.43201 | 0.0 | 0.87 Other | | 0.04067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577932 ave 577932 max 577932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577932 Ave neighs/atom = 144.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.338232820449, Press = 3.36900248191562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8900.3208 -8900.3208 -9028.3338 -9028.3338 247.64978 247.64978 90480.921 90480.921 -2359.1346 -2359.1346 253000 -8901.2801 -8901.2801 -9030.2723 -9030.2723 249.54415 249.54415 90375.174 90375.174 1226.7974 1226.7974 Loop time of 51.0577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.183 hours/ns, 19.586 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.479 | 50.479 | 50.479 | 0.0 | 98.87 Neigh | 0.039033 | 0.039033 | 0.039033 | 0.0 | 0.08 Comm | 0.10816 | 0.10816 | 0.10816 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36262 | 0.36262 | 0.36262 | 0.0 | 0.71 Other | | 0.06839 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577584 ave 577584 max 577584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577584 Ave neighs/atom = 144.396 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.338103891327, Press = 3.48622039806713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8901.2801 -8901.2801 -9030.2723 -9030.2723 249.54415 249.54415 90375.174 90375.174 1226.7974 1226.7974 254000 -8896.792 -8896.792 -9029.9144 -9029.9144 257.53421 257.53421 90486.507 90486.507 -1088.6732 -1088.6732 Loop time of 51.0074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.169 hours/ns, 19.605 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.44 | 50.44 | 50.44 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0705 | 0.0705 | 0.0705 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42588 | 0.42588 | 0.42588 | 0.0 | 0.83 Other | | 0.07076 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578284 ave 578284 max 578284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578284 Ave neighs/atom = 144.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.335091871629, Press = 3.41480118836348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8896.792 -8896.792 -9029.9144 -9029.9144 257.53421 257.53421 90486.507 90486.507 -1088.6732 -1088.6732 255000 -8898.1765 -8898.1765 -9028.9653 -9028.9653 253.01967 253.01967 90423.722 90423.722 -652.64512 -652.64512 Loop time of 51.2399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.233 hours/ns, 19.516 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.749 | 50.749 | 50.749 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068144 | 0.068144 | 0.068144 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38166 | 0.38166 | 0.38166 | 0.0 | 0.74 Other | | 0.0409 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577420 ave 577420 max 577420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577420 Ave neighs/atom = 144.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.328435097549, Press = 3.27610292791045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8898.1765 -8898.1765 -9028.9653 -9028.9653 253.01967 253.01967 90423.722 90423.722 -652.64512 -652.64512 256000 -8898.6983 -8898.6983 -9031.2721 -9031.2721 256.47305 256.47305 90410.353 90410.353 3421.3297 3421.3297 Loop time of 51.1377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.205 hours/ns, 19.555 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.563 | 50.563 | 50.563 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4251 | 0.4251 | 0.4251 | 0.0 | 0.83 Other | | 0.04111 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577840 ave 577840 max 577840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577840 Ave neighs/atom = 144.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.325308400318, Press = 3.49886472356855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8898.6983 -8898.6983 -9031.2721 -9031.2721 256.47305 256.47305 90410.353 90410.353 3421.3297 3421.3297 257000 -8896.7803 -8896.7803 -9026.5923 -9026.5923 251.13003 251.13003 90413.572 90413.572 -817.54495 -817.54495 Loop time of 51.8286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.276 | 51.276 | 51.276 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35276 | 0.35276 | 0.35276 | 0.0 | 0.68 Other | | 0.06083 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578046 ave 578046 max 578046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578046 Ave neighs/atom = 144.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.317994138162, Press = 3.3836544503845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8896.7803 -8896.7803 -9026.5923 -9026.5923 251.13003 251.13003 90413.572 90413.572 -817.54495 -817.54495 258000 -8901.5704 -8901.5704 -9031.6313 -9031.6313 251.61163 251.61163 90432.128 90432.128 2490.7919 2490.7919 Loop time of 51.3012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.250 hours/ns, 19.493 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.701 | 50.701 | 50.701 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18496 | 0.18496 | 0.18496 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39423 | 0.39423 | 0.39423 | 0.0 | 0.77 Other | | 0.02075 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578122 ave 578122 max 578122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578122 Ave neighs/atom = 144.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.314629653281, Press = 3.42340354092567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8901.5704 -8901.5704 -9031.6313 -9031.6313 251.61163 251.61163 90432.128 90432.128 2490.7919 2490.7919 259000 -8896.7525 -8896.7525 -9029.0773 -9029.0773 255.99122 255.99122 90437.416 90437.416 -1504.6095 -1504.6095 Loop time of 49.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.834 hours/ns, 20.079 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.448 | 49.448 | 49.448 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058513 | 0.058513 | 0.058513 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27445 | 0.27445 | 0.27445 | 0.0 | 0.55 Other | | 0.02064 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577836 ave 577836 max 577836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577836 Ave neighs/atom = 144.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.318369280682, Press = 3.3834447848651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8896.7525 -8896.7525 -9029.0773 -9029.0773 255.99122 255.99122 90437.416 90437.416 -1504.6095 -1504.6095 260000 -8898.3955 -8898.3955 -9027.8219 -9027.8219 250.3842 250.3842 90482.263 90482.263 1606.0137 1606.0137 Loop time of 52.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.548 hours/ns, 19.094 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.859 | 51.859 | 51.859 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3436 | 0.3436 | 0.3436 | 0.0 | 0.66 Other | | 0.0609 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577578 ave 577578 max 577578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577578 Ave neighs/atom = 144.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.320579527197, Press = 3.37546127033083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8898.3955 -8898.3955 -9027.8219 -9027.8219 250.3842 250.3842 90482.263 90482.263 1606.0137 1606.0137 261000 -8897.7449 -8897.7449 -9028.3138 -9028.3138 252.59432 252.59432 90501.696 90501.696 -902.53139 -902.53139 Loop time of 50.5631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.045 hours/ns, 19.777 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.171 | 50.171 | 50.171 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2834 | 0.2834 | 0.2834 | 0.0 | 0.56 Other | | 0.02067 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577486 ave 577486 max 577486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577486 Ave neighs/atom = 144.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.32682231317, Press = 3.38655696631453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8897.7449 -8897.7449 -9028.3138 -9028.3138 252.59432 252.59432 90501.696 90501.696 -902.53139 -902.53139 262000 -8896.4104 -8896.4104 -9027.817 -9027.817 254.21507 254.21507 90450.361 90450.361 1755.3058 1755.3058 Loop time of 51.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.247 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.363 | 51.363 | 51.363 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34405 | 0.34405 | 0.34405 | 0.0 | 0.66 Other | | 0.04087 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577566 ave 577566 max 577566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577566 Ave neighs/atom = 144.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.327927430272, Press = 3.27231942224022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8896.4104 -8896.4104 -9027.817 -9027.817 254.21507 254.21507 90450.361 90450.361 1755.3058 1755.3058 263000 -8900.0961 -8900.0961 -9030.2131 -9030.2131 251.72007 251.72007 90488.61 90488.61 1193.0818 1193.0818 Loop time of 49.6564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.793 hours/ns, 20.138 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.153 | 49.153 | 49.153 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 0.67 Other | | 0.04088 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577664 ave 577664 max 577664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577664 Ave neighs/atom = 144.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.322876046126, Press = 3.28862699118969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8900.0961 -8900.0961 -9030.2131 -9030.2131 251.72007 251.72007 90488.61 90488.61 1193.0818 1193.0818 264000 -8897.5339 -8897.5339 -9026.5421 -9026.5421 249.57497 249.57497 90490.182 90490.182 -1619.447 -1619.447 Loop time of 49.9834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.884 hours/ns, 20.007 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.452 | 49.452 | 49.452 | 0.0 | 98.94 Neigh | 0.033228 | 0.033228 | 0.033228 | 0.0 | 0.07 Comm | 0.068707 | 0.068707 | 0.068707 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38892 | 0.38892 | 0.38892 | 0.0 | 0.78 Other | | 0.04095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577810 ave 577810 max 577810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577810 Ave neighs/atom = 144.452 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.318257685672, Press = 3.32311287777059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8897.5339 -8897.5339 -9026.5421 -9026.5421 249.57497 249.57497 90490.182 90490.182 -1619.447 -1619.447 265000 -8898.5807 -8898.5807 -9026.9011 -9026.9011 248.24454 248.24454 90451.259 90451.259 4435.1771 4435.1771 Loop time of 50.2919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.970 hours/ns, 19.884 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.808 | 49.808 | 49.808 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17842 | 0.17842 | 0.17842 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24402 | 0.24402 | 0.24402 | 0.0 | 0.49 Other | | 0.06094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577464 ave 577464 max 577464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577464 Ave neighs/atom = 144.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.313410884201, Press = 3.30051066876432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8898.5807 -8898.5807 -9026.9011 -9026.9011 248.24454 248.24454 90451.259 90451.259 4435.1771 4435.1771 266000 -8898.5828 -8898.5828 -9030.8468 -9030.8468 255.8737 255.8737 90521.599 90521.599 -928.07155 -928.07155 Loop time of 52.738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.649 hours/ns, 18.962 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.213 | 52.213 | 52.213 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078692 | 0.078692 | 0.078692 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42525 | 0.42525 | 0.42525 | 0.0 | 0.81 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577850 ave 577850 max 577850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577850 Ave neighs/atom = 144.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.313178572846, Press = 3.35655785042331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8898.5828 -8898.5828 -9030.8468 -9030.8468 255.8737 255.8737 90521.599 90521.599 -928.07155 -928.07155 267000 -8898.8095 -8898.8095 -9029.156 -9029.156 252.16416 252.16416 90505.548 90505.548 -384.90126 -384.90126 Loop time of 51.7369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.371 hours/ns, 19.329 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.236 | 51.236 | 51.236 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30844 | 0.30844 | 0.30844 | 0.0 | 0.60 Other | | 0.08436 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577340 ave 577340 max 577340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577340 Ave neighs/atom = 144.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.309068340639, Press = 3.24111537916757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8898.8095 -8898.8095 -9029.156 -9029.156 252.16416 252.16416 90505.548 90505.548 -384.90126 -384.90126 268000 -8896.6814 -8896.6814 -9029.8492 -9029.8492 257.62215 257.62215 90475.454 90475.454 2205.8787 2205.8787 Loop time of 51.3267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.257 hours/ns, 19.483 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.86 | 50.86 | 50.86 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33768 | 0.33768 | 0.33768 | 0.0 | 0.66 Other | | 0.02099 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577228 ave 577228 max 577228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577228 Ave neighs/atom = 144.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.307575811427, Press = 3.24455525327925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8896.6814 -8896.6814 -9029.8492 -9029.8492 257.62215 257.62215 90475.454 90475.454 2205.8787 2205.8787 269000 -8901.6586 -8901.6586 -9031.1003 -9031.1003 250.41381 250.41381 90490.519 90490.519 -101.23854 -101.23854 Loop time of 50.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.628 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.416 | 50.416 | 50.416 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087786 | 0.087786 | 0.087786 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40281 | 0.40281 | 0.40281 | 0.0 | 0.79 Other | | 0.04076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577666 ave 577666 max 577666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577666 Ave neighs/atom = 144.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.305056599537, Press = 3.21084249002605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8901.6586 -8901.6586 -9031.1003 -9031.1003 250.41381 250.41381 90490.519 90490.519 -101.23854 -101.23854 270000 -8897.2127 -8897.2127 -9031.3431 -9031.3431 259.48445 259.48445 90488.971 90488.971 2735.0196 2735.0196 Loop time of 51.1141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.198 hours/ns, 19.564 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.626 | 50.626 | 50.626 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048045 | 0.048045 | 0.048045 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37159 | 0.37159 | 0.37159 | 0.0 | 0.73 Other | | 0.06869 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7275 ave 7275 max 7275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577260 ave 577260 max 577260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577260 Ave neighs/atom = 144.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.30098511113, Press = 3.29424296099902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8897.2127 -8897.2127 -9031.3431 -9031.3431 259.48445 259.48445 90488.971 90488.971 2735.0196 2735.0196 271000 -8900.3476 -8900.3476 -9030.0802 -9030.0802 250.97663 250.97663 90527.888 90527.888 -2930.9518 -2930.9518 Loop time of 50.9165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.143 hours/ns, 19.640 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.448 | 50.448 | 50.448 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084154 | 0.084154 | 0.084154 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36358 | 0.36358 | 0.36358 | 0.0 | 0.71 Other | | 0.02055 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577608 ave 577608 max 577608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577608 Ave neighs/atom = 144.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.296182202928, Press = 3.12495963227721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8900.3476 -8900.3476 -9030.0802 -9030.0802 250.97663 250.97663 90527.888 90527.888 -2930.9518 -2930.9518 272000 -8895.5974 -8895.5974 -9029.0626 -9029.0626 258.19752 258.19752 90550.18 90550.18 -1450.6337 -1450.6337 Loop time of 51.679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.355 hours/ns, 19.350 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.184 | 51.184 | 51.184 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088874 | 0.088874 | 0.088874 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36476 | 0.36476 | 0.36476 | 0.0 | 0.71 Other | | 0.04099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577204 ave 577204 max 577204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577204 Ave neighs/atom = 144.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.29444953172, Press = 3.24078711639284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8895.5974 -8895.5974 -9029.0626 -9029.0626 258.19752 258.19752 90550.18 90550.18 -1450.6337 -1450.6337 273000 -8897.3661 -8897.3661 -9031.6431 -9031.6431 259.76791 259.76791 90488.781 90488.781 -856.40598 -856.40598 Loop time of 51.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.236 hours/ns, 19.513 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.728 | 50.728 | 50.728 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 0.73 Other | | 0.04067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7251 ave 7251 max 7251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577130 ave 577130 max 577130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577130 Ave neighs/atom = 144.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.29208051608, Press = 3.11060389701409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8897.3661 -8897.3661 -9031.6431 -9031.6431 259.76791 259.76791 90488.781 90488.781 -856.40598 -856.40598 274000 -8902.0474 -8902.0474 -9030.5002 -9030.5002 248.50074 248.50074 90479.917 90479.917 1330.2023 1330.2023 Loop time of 51.0276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.174 hours/ns, 19.597 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.545 | 50.545 | 50.545 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31392 | 0.31392 | 0.31392 | 0.0 | 0.62 Other | | 0.06083 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577498 ave 577498 max 577498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577498 Ave neighs/atom = 144.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.290839164234, Press = 3.17223570972183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8902.0474 -8902.0474 -9030.5002 -9030.5002 248.50074 248.50074 90479.917 90479.917 1330.2023 1330.2023 275000 -8897.8941 -8897.8941 -9030.867 -9030.867 257.24508 257.24508 90526.192 90526.192 19.838881 19.838881 Loop time of 53.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.820 hours/ns, 18.744 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.877 | 52.877 | 52.877 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16886 | 0.16886 | 0.16886 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28436 | 0.28436 | 0.28436 | 0.0 | 0.53 Other | | 0.02071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577506 ave 577506 max 577506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577506 Ave neighs/atom = 144.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.284964204751, Press = 3.25414658594958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8897.8941 -8897.8941 -9030.867 -9030.867 257.24508 257.24508 90526.192 90526.192 19.838881 19.838881 276000 -8901.2807 -8901.2807 -9032.311 -9032.311 253.48692 253.48692 90501.023 90501.023 621.00051 621.00051 Loop time of 52.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.656 hours/ns, 18.953 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.258 | 52.258 | 52.258 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35567 | 0.35567 | 0.35567 | 0.0 | 0.67 Other | | 0.04091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577184 ave 577184 max 577184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577184 Ave neighs/atom = 144.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.28064620975, Press = 3.14599935215637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8901.2807 -8901.2807 -9032.311 -9032.311 253.48692 253.48692 90501.023 90501.023 621.00051 621.00051 277000 -8899.1857 -8899.1857 -9028.7559 -9028.7559 250.6623 250.6623 90484.775 90484.775 -312.54149 -312.54149 Loop time of 51.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.205 hours/ns, 19.556 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.654 | 50.654 | 50.654 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067919 | 0.067919 | 0.067919 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39328 | 0.39328 | 0.39328 | 0.0 | 0.77 Other | | 0.02088 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577230 ave 577230 max 577230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577230 Ave neighs/atom = 144.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279682730422, Press = 3.11368721854224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8899.1857 -8899.1857 -9028.7559 -9028.7559 250.6623 250.6623 90484.775 90484.775 -312.54149 -312.54149 278000 -8894.0027 -8894.0027 -9027.82 -9027.82 258.87862 258.87862 90460.886 90460.886 1705.8227 1705.8227 Loop time of 51.5308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.314 hours/ns, 19.406 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.079 | 51.079 | 51.079 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068255 | 0.068255 | 0.068255 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31281 | 0.31281 | 0.31281 | 0.0 | 0.61 Other | | 0.07089 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577372 ave 577372 max 577372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577372 Ave neighs/atom = 144.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.28322988676, Press = 3.13012505867466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8894.0027 -8894.0027 -9027.82 -9027.82 258.87862 258.87862 90460.886 90460.886 1705.8227 1705.8227 279000 -8895.7897 -8895.7897 -9029.4518 -9029.4518 258.57821 258.57821 90451.566 90451.566 1603.3851 1603.3851 Loop time of 52.1315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.447 | 51.447 | 51.447 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53492 | 0.53492 | 0.53492 | 0.0 | 1.03 Other | | 0.02096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577314 ave 577314 max 577314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577314 Ave neighs/atom = 144.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.283203646243, Press = 3.13707076939042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8895.7897 -8895.7897 -9029.4518 -9029.4518 258.57821 258.57821 90451.566 90451.566 1603.3851 1603.3851 280000 -8898.6101 -8898.6101 -9030.2042 -9030.2042 254.57762 254.57762 90445.957 90445.957 1513.7638 1513.7638 Loop time of 50.6519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.070 hours/ns, 19.743 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.2 | 50.2 | 50.2 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088231 | 0.088231 | 0.088231 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32262 | 0.32262 | 0.32262 | 0.0 | 0.64 Other | | 0.0408 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577932 ave 577932 max 577932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577932 Ave neighs/atom = 144.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283932020039, Press = 3.15259786195567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8898.6101 -8898.6101 -9030.2042 -9030.2042 254.57762 254.57762 90445.957 90445.957 1513.7638 1513.7638 281000 -8904.5583 -8904.5583 -9033.3584 -9033.3584 249.17256 249.17256 90492.108 90492.108 -3072.3781 -3072.3781 Loop time of 52.987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.719 hours/ns, 18.873 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.389 | 52.389 | 52.389 | 0.0 | 98.87 Neigh | 0.035319 | 0.035319 | 0.035319 | 0.0 | 0.07 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39372 | 0.39372 | 0.39372 | 0.0 | 0.74 Other | | 0.02049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577150 ave 577150 max 577150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577150 Ave neighs/atom = 144.287 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279145445505, Press = 2.99334356890604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8904.5583 -8904.5583 -9033.3584 -9033.3584 249.17256 249.17256 90492.108 90492.108 -3072.3781 -3072.3781 282000 -8898.5087 -8898.5087 -9027.9761 -9027.9761 250.46348 250.46348 90512.098 90512.098 -3122.2254 -3122.2254 Loop time of 51.5704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.325 hours/ns, 19.391 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.886 | 50.886 | 50.886 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19951 | 0.19951 | 0.19951 | 0.0 | 0.39 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.44825 | 0.44825 | 0.44825 | 0.0 | 0.87 Other | | 0.03656 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577238 ave 577238 max 577238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577238 Ave neighs/atom = 144.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.274409493319, Press = 3.05529641940469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8898.5087 -8898.5087 -9027.9761 -9027.9761 250.46348 250.46348 90512.098 90512.098 -3122.2254 -3122.2254 283000 -8905.6085 -8905.6085 -9033.1907 -9033.1907 246.81635 246.81635 90433.361 90433.361 1931.0095 1931.0095 Loop time of 51.6846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.219 | 51.219 | 51.219 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088142 | 0.088142 | 0.088142 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3568 | 0.3568 | 0.3568 | 0.0 | 0.69 Other | | 0.02075 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577088 ave 577088 max 577088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577088 Ave neighs/atom = 144.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.270445717605, Press = 3.15114130578105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8905.6085 -8905.6085 -9033.1907 -9033.1907 246.81635 246.81635 90433.361 90433.361 1931.0095 1931.0095 284000 -8896.7369 -8896.7369 -9029.4215 -9029.4215 256.68736 256.68736 90455.358 90455.358 945.85422 945.85422 Loop time of 50.4179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.005 hours/ns, 19.834 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.903 | 49.903 | 49.903 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30887 | 0.30887 | 0.30887 | 0.0 | 0.61 Other | | 0.09775 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577798 ave 577798 max 577798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577798 Ave neighs/atom = 144.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268426390985, Press = 3.06942757713578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8896.7369 -8896.7369 -9029.4215 -9029.4215 256.68736 256.68736 90455.358 90455.358 945.85422 945.85422 285000 -8900.1842 -8900.1842 -9031.1059 -9031.1059 253.27695 253.27695 90565.902 90565.902 -1902.9248 -1902.9248 Loop time of 51.0227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.599 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.52 | 50.52 | 50.52 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29356 | 0.29356 | 0.29356 | 0.0 | 0.58 Other | | 0.08095 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7285 ave 7285 max 7285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577586 ave 577586 max 577586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577586 Ave neighs/atom = 144.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.266227814063, Press = 3.02994577051771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8900.1842 -8900.1842 -9031.1059 -9031.1059 253.27695 253.27695 90565.902 90565.902 -1902.9248 -1902.9248 286000 -8900.0261 -8900.0261 -9030.5905 -9030.5905 252.58554 252.58554 90496.863 90496.863 -1596.6055 -1596.6055 Loop time of 50.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.974 hours/ns, 19.878 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.767 | 49.767 | 49.767 | 0.0 | 98.92 Neigh | 0.057935 | 0.057935 | 0.057935 | 0.0 | 0.12 Comm | 0.088639 | 0.088639 | 0.088639 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33395 | 0.33395 | 0.33395 | 0.0 | 0.66 Other | | 0.06051 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577440 ave 577440 max 577440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577440 Ave neighs/atom = 144.36 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.267764496236, Press = 3.04009560011486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8900.0261 -8900.0261 -9030.5905 -9030.5905 252.58554 252.58554 90496.863 90496.863 -1596.6055 -1596.6055 287000 -8898.8294 -8898.8294 -9028.5261 -9028.5261 250.90693 250.90693 90433.966 90433.966 1269.6129 1269.6129 Loop time of 49.7303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.814 hours/ns, 20.108 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.308 | 49.308 | 49.308 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078009 | 0.078009 | 0.078009 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32339 | 0.32339 | 0.32339 | 0.0 | 0.65 Other | | 0.0207 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577196 ave 577196 max 577196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577196 Ave neighs/atom = 144.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.266956535223, Press = 3.11024015009907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8898.8294 -8898.8294 -9028.5261 -9028.5261 250.90693 250.90693 90433.966 90433.966 1269.6129 1269.6129 288000 -8901.5937 -8901.5937 -9028.891 -9028.891 246.26537 246.26537 90481.827 90481.827 217.58526 217.58526 Loop time of 50.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.158 hours/ns, 19.620 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.364 | 50.364 | 50.364 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4044 | 0.4044 | 0.4044 | 0.0 | 0.79 Other | | 0.06098 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577990 ave 577990 max 577990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577990 Ave neighs/atom = 144.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.267551292352, Press = 3.18242223798772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8901.5937 -8901.5937 -9028.891 -9028.891 246.26537 246.26537 90481.827 90481.827 217.58526 217.58526 289000 -8896.4374 -8896.4374 -9028.6509 -9028.6509 255.77593 255.77593 90507.826 90507.826 156.04111 156.04111 Loop time of 49.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.728 hours/ns, 20.235 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.856 | 48.856 | 48.856 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068695 | 0.068695 | 0.068695 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43424 | 0.43424 | 0.43424 | 0.0 | 0.88 Other | | 0.06099 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577586 ave 577586 max 577586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577586 Ave neighs/atom = 144.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271858680911, Press = 2.97356547515257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8896.4374 -8896.4374 -9028.6509 -9028.6509 255.77593 255.77593 90507.826 90507.826 156.04111 156.04111 290000 -8900.2762 -8900.2762 -9032.4593 -9032.4593 255.71713 255.71713 90408.753 90408.753 2445.0814 2445.0814 Loop time of 46.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.411 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.293 | 46.293 | 46.293 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08826 | 0.08826 | 0.08826 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28332 | 0.28332 | 0.28332 | 0.0 | 0.61 Other | | 0.04094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577224 ave 577224 max 577224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577224 Ave neighs/atom = 144.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272846337608, Press = 2.97722085958357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8900.2762 -8900.2762 -9032.4593 -9032.4593 255.71713 255.71713 90408.753 90408.753 2445.0814 2445.0814 291000 -8899.4116 -8899.4116 -9030.118 -9030.118 252.86042 252.86042 90480.933 90480.933 -1084.3209 -1084.3209 Loop time of 51.3929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.276 hours/ns, 19.458 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.652 | 50.652 | 50.652 | 0.0 | 98.56 Neigh | 0.037993 | 0.037993 | 0.037993 | 0.0 | 0.07 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.47322 | 0.47322 | 0.47322 | 0.0 | 0.92 Other | | 0.08112 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577118 ave 577118 max 577118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577118 Ave neighs/atom = 144.28 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.278184846473, Press = 3.0495123238024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8899.4116 -8899.4116 -9030.118 -9030.118 252.86042 252.86042 90480.933 90480.933 -1084.3209 -1084.3209 292000 -8897.662 -8897.662 -9029.7966 -9029.7966 255.6234 255.6234 90494.121 90494.121 -715.61578 -715.61578 Loop time of 49.2219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.673 hours/ns, 20.316 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.518 | 48.518 | 48.518 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17984 | 0.17984 | 0.17984 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48349 | 0.48349 | 0.48349 | 0.0 | 0.98 Other | | 0.0407 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577654 ave 577654 max 577654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577654 Ave neighs/atom = 144.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.277146307449, Press = 2.92597785266308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8897.662 -8897.662 -9029.7966 -9029.7966 255.6234 255.6234 90494.121 90494.121 -715.61578 -715.61578 293000 -8905.4062 -8905.4062 -9031.8952 -9031.8952 244.70152 244.70152 90518.914 90518.914 327.11196 327.11196 Loop time of 45.1643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.546 hours/ns, 22.141 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.672 | 44.672 | 44.672 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34314 | 0.34314 | 0.34314 | 0.0 | 0.76 Other | | 0.02077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577210 ave 577210 max 577210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577210 Ave neighs/atom = 144.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.271248384209, Press = 2.90348427737613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8905.4062 -8905.4062 -9031.8952 -9031.8952 244.70152 244.70152 90518.914 90518.914 327.11196 327.11196 294000 -8900.8302 -8900.8302 -9032.2108 -9032.2108 254.16467 254.16467 90511.015 90511.015 -2027.1481 -2027.1481 Loop time of 46.6804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.318 | 46.318 | 46.318 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068336 | 0.068336 | 0.068336 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27311 | 0.27311 | 0.27311 | 0.0 | 0.59 Other | | 0.02056 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577180 ave 577180 max 577180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577180 Ave neighs/atom = 144.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.267835282536, Press = 3.00055634743573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8900.8302 -8900.8302 -9032.2108 -9032.2108 254.16467 254.16467 90511.015 90511.015 -2027.1481 -2027.1481 295000 -8896.0601 -8896.0601 -9030.9212 -9030.9212 260.89785 260.89785 90544.21 90544.21 -1049.7172 -1049.7172 Loop time of 45.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.693 hours/ns, 21.884 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.164 | 45.164 | 45.164 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11504 | 0.11504 | 0.11504 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35459 | 0.35459 | 0.35459 | 0.0 | 0.78 Other | | 0.0621 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577018 ave 577018 max 577018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577018 Ave neighs/atom = 144.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269892780199, Press = 2.99515149655962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8896.0601 -8896.0601 -9030.9212 -9030.9212 260.89785 260.89785 90544.21 90544.21 -1049.7172 -1049.7172 296000 -8902.8397 -8902.8397 -9033.3186 -9033.3186 252.42035 252.42035 90501.458 90501.458 -2292.2689 -2292.2689 Loop time of 46.8525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.015 hours/ns, 21.344 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.28 | 46.28 | 46.28 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 0.78 Other | | 0.06062 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576764 ave 576764 max 576764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576764 Ave neighs/atom = 144.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.270731448893, Press = 3.04977363222165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8902.8397 -8902.8397 -9033.3186 -9033.3186 252.42035 252.42035 90501.458 90501.458 -2292.2689 -2292.2689 297000 -8900.8945 -8900.8945 -9032.9071 -9032.9071 255.38732 255.38732 90492.526 90492.526 -255.64793 -255.64793 Loop time of 48.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.429 hours/ns, 20.685 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.933 | 47.933 | 47.933 | 0.0 | 99.15 Neigh | 0.038669 | 0.038669 | 0.038669 | 0.0 | 0.08 Comm | 0.088208 | 0.088208 | 0.088208 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 0.50 Other | | 0.04072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577312 ave 577312 max 577312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577312 Ave neighs/atom = 144.328 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268230884797, Press = 2.96414145139922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8900.8945 -8900.8945 -9032.9071 -9032.9071 255.38732 255.38732 90492.526 90492.526 -255.64793 -255.64793 298000 -8902.0456 -8902.0456 -9031.0875 -9031.0875 249.64039 249.64039 90592.287 90592.287 -2524.7266 -2524.7266 Loop time of 47.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.273 | 47.273 | 47.273 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.29365 | 0.29365 | 0.29365 | 0.0 | 0.61 Other | | 0.09578 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577198 ave 577198 max 577198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577198 Ave neighs/atom = 144.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.261192736066, Press = 2.94147360946002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8902.0456 -8902.0456 -9031.0875 -9031.0875 249.64039 249.64039 90592.287 90592.287 -2524.7266 -2524.7266 299000 -8904.9613 -8904.9613 -9033.6611 -9033.6611 248.97863 248.97863 90536.314 90536.314 -1510.8159 -1510.8159 Loop time of 43.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.198 hours/ns, 22.773 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.523 | 43.523 | 43.523 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088284 | 0.088284 | 0.088284 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27982 | 0.27982 | 0.27982 | 0.0 | 0.64 Other | | 0.02068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576710 ave 576710 max 576710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576710 Ave neighs/atom = 144.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258642520278, Press = 2.90605400065878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8904.9613 -8904.9613 -9033.6611 -9033.6611 248.97863 248.97863 90536.314 90536.314 -1510.8159 -1510.8159 300000 -8901.1251 -8901.1251 -9030.7293 -9030.7293 250.72819 250.72819 90505.657 90505.657 219.83351 219.83351 Loop time of 45.471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.631 hours/ns, 21.992 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.999 | 44.999 | 44.999 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087749 | 0.087749 | 0.087749 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32264 | 0.32264 | 0.32264 | 0.0 | 0.71 Other | | 0.06198 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577184 ave 577184 max 577184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577184 Ave neighs/atom = 144.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25862266484, Press = 2.94365426976757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8901.1251 -8901.1251 -9030.7293 -9030.7293 250.72819 250.72819 90505.657 90505.657 219.83351 219.83351 301000 -8898.598 -8898.598 -9031.5567 -9031.5567 257.2176 257.2176 90528.031 90528.031 2333.3409 2333.3409 Loop time of 43.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.563 | 43.563 | 43.563 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088035 | 0.088035 | 0.088035 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 0.73 Other | | 0.02059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577090 ave 577090 max 577090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577090 Ave neighs/atom = 144.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260173843727, Press = 2.95203402197222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8898.598 -8898.598 -9031.5567 -9031.5567 257.2176 257.2176 90528.031 90528.031 2333.3409 2333.3409 302000 -8902.0692 -8902.0692 -9033.6549 -9033.6549 254.56154 254.56154 90569.276 90569.276 889.83902 889.83902 Loop time of 44.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.307 hours/ns, 22.571 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.821 | 43.821 | 43.821 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31449 | 0.31449 | 0.31449 | 0.0 | 0.71 Other | | 0.06109 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577006 ave 577006 max 577006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577006 Ave neighs/atom = 144.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265996850433, Press = 2.88676550124567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8902.0692 -8902.0692 -9033.6549 -9033.6549 254.56154 254.56154 90569.276 90569.276 889.83902 889.83902 303000 -8900.8078 -8900.8078 -9030.419 -9030.419 250.74175 250.74175 90520.573 90520.573 -2002.1009 -2002.1009 Loop time of 43.8661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.185 hours/ns, 22.797 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.433 | 43.433 | 43.433 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068219 | 0.068219 | 0.068219 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34334 | 0.34334 | 0.34334 | 0.0 | 0.78 Other | | 0.02189 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576700 ave 576700 max 576700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576700 Ave neighs/atom = 144.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.266581785328, Press = 2.8716766227845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8900.8078 -8900.8078 -9030.419 -9030.419 250.74175 250.74175 90520.573 90520.573 -2002.1009 -2002.1009 304000 -8904.2595 -8904.2595 -9034.2573 -9034.2573 251.48967 251.48967 90564.526 90564.526 1517.0652 1517.0652 Loop time of 42.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.902 hours/ns, 23.340 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.353 | 42.353 | 42.353 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088754 | 0.088754 | 0.088754 | 0.0 | 0.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.36353 | 0.36353 | 0.36353 | 0.0 | 0.85 Other | | 0.04067 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577118 ave 577118 max 577118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577118 Ave neighs/atom = 144.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.266385591745, Press = 2.8969042334575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8904.2595 -8904.2595 -9034.2573 -9034.2573 251.48967 251.48967 90564.526 90564.526 1517.0652 1517.0652 305000 -8901.5484 -8901.5484 -9031.7387 -9031.7387 251.86199 251.86199 90604.32 90604.32 -2082.3472 -2082.3472 Loop time of 41.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.482 | 41.482 | 41.482 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088083 | 0.088083 | 0.088083 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36326 | 0.36326 | 0.36326 | 0.0 | 0.87 Other | | 0.06062 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576704 ave 576704 max 576704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576704 Ave neighs/atom = 144.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.271203918898, Press = 2.84884613341001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8901.5484 -8901.5484 -9031.7387 -9031.7387 251.86199 251.86199 90604.32 90604.32 -2082.3472 -2082.3472 306000 -8902.2071 -8902.2071 -9034.4525 -9034.4525 255.83762 255.83762 90499.701 90499.701 300.23827 300.23827 Loop time of 39.9329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.164 ns/day, 11.092 hours/ns, 25.042 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067374 | 0.067374 | 0.067374 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.56 Other | | 0.02054 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7261 ave 7261 max 7261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576044 ave 576044 max 576044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576044 Ave neighs/atom = 144.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.274565405307, Press = 2.8402865588712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8902.2071 -8902.2071 -9034.4525 -9034.4525 255.83762 255.83762 90499.701 90499.701 300.23827 300.23827 307000 -8903.2971 -8903.2971 -9033.1944 -9033.1944 251.29498 251.29498 90540.707 90540.707 -864.56867 -864.56867 Loop time of 42.4026 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.779 hours/ns, 23.583 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.93 | 41.93 | 41.93 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32335 | 0.32335 | 0.32335 | 0.0 | 0.76 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271 ave 7271 max 7271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576998 ave 576998 max 576998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576998 Ave neighs/atom = 144.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271147249551, Press = 2.8832590038737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8903.2971 -8903.2971 -9033.1944 -9033.1944 251.29498 251.29498 90540.707 90540.707 -864.56867 -864.56867 308000 -8902.8735 -8902.8735 -9033.9647 -9033.9647 253.60489 253.60489 90535.454 90535.454 -317.30342 -317.30342 Loop time of 41.065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.407 hours/ns, 24.352 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.495 | 40.495 | 40.495 | 0.0 | 98.61 Neigh | 0.04674 | 0.04674 | 0.04674 | 0.0 | 0.11 Comm | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39356 | 0.39356 | 0.39356 | 0.0 | 0.96 Other | | 0.04064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576738 ave 576738 max 576738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576738 Ave neighs/atom = 144.185 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269991406061, Press = 2.84719940774321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8902.8735 -8902.8735 -9033.9647 -9033.9647 253.60489 253.60489 90535.454 90535.454 -317.30342 -317.30342 309000 -8902.4627 -8902.4627 -9033.5855 -9033.5855 253.66594 253.66594 90513.74 90513.74 127.64488 127.64488 Loop time of 38.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.683 hours/ns, 26.001 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.006 | 38.006 | 38.006 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08852 | 0.08852 | 0.08852 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32424 | 0.32424 | 0.32424 | 0.0 | 0.84 Other | | 0.04086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577134 ave 577134 max 577134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577134 Ave neighs/atom = 144.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264366058728, Press = 2.83875383161934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8902.4627 -8902.4627 -9033.5855 -9033.5855 253.66594 253.66594 90513.74 90513.74 127.64488 127.64488 310000 -8899.9228 -8899.9228 -9031.092 -9031.092 253.75567 253.75567 90538.291 90538.291 -421.56616 -421.56616 Loop time of 41.682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.578 hours/ns, 23.991 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.237 | 41.237 | 41.237 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29606 | 0.29606 | 0.29606 | 0.0 | 0.71 Other | | 0.04077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7253 ave 7253 max 7253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577180 ave 577180 max 577180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577180 Ave neighs/atom = 144.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265551403888, Press = 2.86297394169204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8899.9228 -8899.9228 -9031.092 -9031.092 253.75567 253.75567 90538.291 90538.291 -421.56616 -421.56616 311000 -8902.5085 -8902.5085 -9032.1182 -9032.1182 250.73859 250.73859 90535.809 90535.809 -170.18325 -170.18325 Loop time of 40.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.150 hours/ns, 24.913 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.762 | 39.762 | 39.762 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068114 | 0.068114 | 0.068114 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28851 | 0.28851 | 0.28851 | 0.0 | 0.72 Other | | 0.02095 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577168 ave 577168 max 577168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577168 Ave neighs/atom = 144.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269925535467, Press = 2.83564848564889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8902.5085 -8902.5085 -9032.1182 -9032.1182 250.73859 250.73859 90535.809 90535.809 -170.18325 -170.18325 312000 -8898.8534 -8898.8534 -9030.3883 -9030.3883 254.46313 254.46313 90541.151 90541.151 -4046.898 -4046.898 Loop time of 38.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.940 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.246 | 38.246 | 38.246 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047706 | 0.047706 | 0.047706 | 0.0 | 0.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21577 | 0.21577 | 0.21577 | 0.0 | 0.56 Other | | 0.04069 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576874 ave 576874 max 576874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576874 Ave neighs/atom = 144.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.271575399469, Press = 2.78969255982088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8898.8534 -8898.8534 -9030.3883 -9030.3883 254.46313 254.46313 90541.151 90541.151 -4046.898 -4046.898 313000 -8905.5621 -8905.5621 -9034.9012 -9034.9012 250.21529 250.21529 90568.373 90568.373 1173.4248 1173.4248 Loop time of 39.174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.882 hours/ns, 25.527 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.778 | 38.778 | 38.778 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088345 | 0.088345 | 0.088345 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26697 | 0.26697 | 0.26697 | 0.0 | 0.68 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577000 ave 577000 max 577000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577000 Ave neighs/atom = 144.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.268651282271, Press = 2.75761263977405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8905.5621 -8905.5621 -9034.9012 -9034.9012 250.21529 250.21529 90568.373 90568.373 1173.4248 1173.4248 314000 -8900.4439 -8900.4439 -9032.7892 -9032.7892 256.03099 256.03099 90490.46 90490.46 2782.2985 2782.2985 Loop time of 35.3272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.813 hours/ns, 28.307 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.995 | 34.995 | 34.995 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047873 | 0.047873 | 0.047873 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26338 | 0.26338 | 0.26338 | 0.0 | 0.75 Other | | 0.0207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576938 ave 576938 max 576938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576938 Ave neighs/atom = 144.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.266277547856, Press = 2.94237927400618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8900.4439 -8900.4439 -9032.7892 -9032.7892 256.03099 256.03099 90490.46 90490.46 2782.2985 2782.2985 315000 -8904.0694 -8904.0694 -9035.9748 -9035.9748 255.17999 255.17999 90509.819 90509.819 1267.5508 1267.5508 Loop time of 37.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.504 hours/ns, 26.445 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.412 | 37.412 | 37.412 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088347 | 0.088347 | 0.088347 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29331 | 0.29331 | 0.29331 | 0.0 | 0.78 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577286 ave 577286 max 577286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577286 Ave neighs/atom = 144.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26212206047, Press = 2.83915721377739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8904.0694 -8904.0694 -9035.9748 -9035.9748 255.17999 255.17999 90509.819 90509.819 1267.5508 1267.5508 316000 -8902.95 -8902.95 -9033.619 -9033.619 252.78808 252.78808 90548.876 90548.876 -1959.3742 -1959.3742 Loop time of 32.6271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.649 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.216 | 32.216 | 32.216 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24263 | 0.24263 | 0.24263 | 0.0 | 0.74 Other | | 0.06001 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577028 ave 577028 max 577028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577028 Ave neighs/atom = 144.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.260222128391, Press = 2.75946081927189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8902.95 -8902.95 -9033.619 -9033.619 252.78808 252.78808 90548.876 90548.876 -1959.3742 -1959.3742 317000 -8900.6785 -8900.6785 -9033.4244 -9033.4244 256.80594 256.80594 90583.202 90583.202 -2105.2574 -2105.2574 Loop time of 33.6051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.335 hours/ns, 29.757 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.156 | 33.156 | 33.156 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 0.80 Other | | 0.05106 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577292 ave 577292 max 577292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577292 Ave neighs/atom = 144.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.255680035272, Press = 2.71899648011414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8900.6785 -8900.6785 -9033.4244 -9033.4244 256.80594 256.80594 90583.202 90583.202 -2105.2574 -2105.2574 318000 -8906.2465 -8906.2465 -9034.2287 -9034.2287 247.59016 247.59016 90506.773 90506.773 -3455.4307 -3455.4307 Loop time of 34.974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.593 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.663 | 34.663 | 34.663 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048222 | 0.048222 | 0.048222 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24198 | 0.24198 | 0.24198 | 0.0 | 0.69 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576862 ave 576862 max 576862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576862 Ave neighs/atom = 144.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254182431089, Press = 2.74987394248321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8906.2465 -8906.2465 -9034.2287 -9034.2287 247.59016 247.59016 90506.773 90506.773 -3455.4307 -3455.4307 319000 -8900.9927 -8900.9927 -9031.5641 -9031.5641 252.59936 252.59936 90547.109 90547.109 -1330.0062 -1330.0062 Loop time of 33.5368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.316 hours/ns, 29.818 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.204 | 33.204 | 33.204 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068676 | 0.068676 | 0.068676 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24318 | 0.24318 | 0.24318 | 0.0 | 0.73 Other | | 0.02077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7278 ave 7278 max 7278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577322 ave 577322 max 577322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577322 Ave neighs/atom = 144.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249429102366, Press = 2.75034405257594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8900.9927 -8900.9927 -9031.5641 -9031.5641 252.59936 252.59936 90547.109 90547.109 -1330.0062 -1330.0062 320000 -8904.62 -8904.62 -9037.0185 -9037.0185 256.13391 256.13391 90481.289 90481.289 4124.7463 4124.7463 Loop time of 31.5965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.649 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.305 | 31.305 | 31.305 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048522 | 0.048522 | 0.048522 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22218 | 0.22218 | 0.22218 | 0.0 | 0.70 Other | | 0.02109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576822 ave 576822 max 576822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576822 Ave neighs/atom = 144.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.248011144434, Press = 2.78275453134774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8904.62 -8904.62 -9037.0185 -9037.0185 256.13391 256.13391 90481.289 90481.289 4124.7463 4124.7463 321000 -8903.7179 -8903.7179 -9035.4687 -9035.4687 254.88088 254.88088 90460.57 90460.57 3539.5816 3539.5816 Loop time of 34.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.450 hours/ns, 29.395 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.766 | 33.766 | 33.766 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068433 | 0.068433 | 0.068433 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.48 Other | | 0.02155 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577340 ave 577340 max 577340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577340 Ave neighs/atom = 144.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.246710348109, Press = 2.76931040192868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8903.7179 -8903.7179 -9035.4687 -9035.4687 254.88088 254.88088 90460.57 90460.57 3539.5816 3539.5816 322000 -8902.0816 -8902.0816 -9033.8983 -9033.8983 255.00832 255.00832 90587.889 90587.889 -1894.7741 -1894.7741 Loop time of 33.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.213 hours/ns, 30.151 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.841 | 32.841 | 32.841 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069314 | 0.069314 | 0.069314 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23408 | 0.23408 | 0.23408 | 0.0 | 0.71 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577482 ave 577482 max 577482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577482 Ave neighs/atom = 144.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.241347665038, Press = 2.69037408314225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8902.0816 -8902.0816 -9033.8983 -9033.8983 255.00832 255.00832 90587.889 90587.889 -1894.7741 -1894.7741 323000 -8903.6868 -8903.6868 -9036.3713 -9036.3713 256.68721 256.68721 90605.637 90605.637 -406.53796 -406.53796 Loop time of 31.6499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.596 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.396 | 31.396 | 31.396 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047954 | 0.047954 | 0.047954 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.58 Other | | 0.02074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576738 ave 576738 max 576738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576738 Ave neighs/atom = 144.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.24080902866, Press = 2.73126402632748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8903.6868 -8903.6868 -9036.3713 -9036.3713 256.68721 256.68721 90605.637 90605.637 -406.53796 -406.53796 324000 -8902.2793 -8902.2793 -9032.3374 -9032.3374 251.60623 251.60623 90649.478 90649.478 -3048.245 -3048.245 Loop time of 36.2428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.067 hours/ns, 27.592 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.819 | 35.819 | 35.819 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27431 | 0.27431 | 0.27431 | 0.0 | 0.76 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7262 ave 7262 max 7262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576762 ave 576762 max 576762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576762 Ave neighs/atom = 144.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.238927858246, Press = 2.69068980984649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8902.2793 -8902.2793 -9032.3374 -9032.3374 251.60623 251.60623 90649.478 90649.478 -3048.245 -3048.245 325000 -8907.6135 -8907.6135 -9036.0233 -9036.0233 248.41763 248.41763 90599.18 90599.18 1180.6415 1180.6415 Loop time of 32.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.082 hours/ns, 30.586 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.422 | 32.422 | 32.422 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068715 | 0.068715 | 0.068715 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.56 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576340 ave 576340 max 576340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576340 Ave neighs/atom = 144.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.235535511164, Press = 2.63459632327711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8907.6135 -8907.6135 -9036.0233 -9036.0233 248.41763 248.41763 90599.18 90599.18 1180.6415 1180.6415 326000 -8902.1205 -8902.1205 -9032.6573 -9032.6573 252.53232 252.53232 90593.408 90593.408 -363.47465 -363.47465 Loop time of 36.1977 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.055 hours/ns, 27.626 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.885 | 35.885 | 35.885 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04843 | 0.04843 | 0.04843 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24314 | 0.24314 | 0.24314 | 0.0 | 0.67 Other | | 0.02077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576608 ave 576608 max 576608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576608 Ave neighs/atom = 144.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.231934319909, Press = 2.73887496082763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8902.1205 -8902.1205 -9032.6573 -9032.6573 252.53232 252.53232 90593.408 90593.408 -363.47465 -363.47465 327000 -8906.7978 -8906.7978 -9034.996 -9034.996 248.00819 248.00819 90637.695 90637.695 -2292.7094 -2292.7094 Loop time of 33.4282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.286 hours/ns, 29.915 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.019 | 33.019 | 33.019 | 0.0 | 98.78 Neigh | 0.036152 | 0.036152 | 0.036152 | 0.0 | 0.11 Comm | 0.088976 | 0.088976 | 0.088976 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.67 Other | | 0.06126 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576526 ave 576526 max 576526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576526 Ave neighs/atom = 144.131 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.22796265406, Press = 2.6095859026439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8906.7978 -8906.7978 -9034.996 -9034.996 248.00819 248.00819 90637.695 90637.695 -2292.7094 -2292.7094 328000 -8903.6806 -8903.6806 -9034.9591 -9034.9591 253.96719 253.96719 90605.729 90605.729 1168.6376 1168.6376 Loop time of 34.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.679 hours/ns, 28.698 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.453 | 34.453 | 34.453 | 0.0 | 98.87 Neigh | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.11 Comm | 0.048866 | 0.048866 | 0.048866 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 0.82 Other | | 0.02062 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576974 ave 576974 max 576974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576974 Ave neighs/atom = 144.244 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.227964113612, Press = 2.69860314612653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8903.6806 -8903.6806 -9034.9591 -9034.9591 253.96719 253.96719 90605.729 90605.729 1168.6376 1168.6376 329000 -8904.7511 -8904.7511 -9035.9511 -9035.9511 253.81524 253.81524 90616.611 90616.611 -453.06404 -453.06404 Loop time of 33.5842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.329 hours/ns, 29.776 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.292 | 33.292 | 33.292 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068415 | 0.068415 | 0.068415 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20285 | 0.20285 | 0.20285 | 0.0 | 0.60 Other | | 0.02071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576550 ave 576550 max 576550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576550 Ave neighs/atom = 144.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.228855875553, Press = 2.57242619324092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8904.7511 -8904.7511 -9035.9511 -9035.9511 253.81524 253.81524 90616.611 90616.611 -453.06404 -453.06404 330000 -8903.6036 -8903.6036 -9036.9682 -9036.9682 258.00299 258.00299 90644.156 90644.156 1348.2767 1348.2767 Loop time of 33.276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.596 ns/day, 9.243 hours/ns, 30.052 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.943 | 32.943 | 32.943 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068489 | 0.068489 | 0.068489 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24318 | 0.24318 | 0.24318 | 0.0 | 0.73 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576820 ave 576820 max 576820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576820 Ave neighs/atom = 144.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.23475421386, Press = 2.67069944842517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8903.6036 -8903.6036 -9036.9682 -9036.9682 258.00299 258.00299 90644.156 90644.156 1348.2767 1348.2767 331000 -8904.9197 -8904.9197 -9034.8067 -9034.8067 251.27518 251.27518 90744.971 90744.971 -1977.1905 -1977.1905 Loop time of 31.6911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.555 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.395 | 31.395 | 31.395 | 0.0 | 99.07 Neigh | 0.013081 | 0.013081 | 0.013081 | 0.0 | 0.04 Comm | 0.058497 | 0.058497 | 0.058497 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20348 | 0.20348 | 0.20348 | 0.0 | 0.64 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575706 ave 575706 max 575706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575706 Ave neighs/atom = 143.927 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234874009942, Press = 2.63549274944834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8904.9197 -8904.9197 -9034.8067 -9034.8067 251.27518 251.27518 90744.971 90744.971 -1977.1905 -1977.1905 332000 -8908.6624 -8908.6624 -9039.8587 -9039.8587 253.80813 253.80813 90708.537 90708.537 -27.541635 -27.541635 Loop time of 32.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.638 ns/day, 9.096 hours/ns, 30.537 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.455 | 32.455 | 32.455 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068101 | 0.068101 | 0.068101 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20251 | 0.20251 | 0.20251 | 0.0 | 0.62 Other | | 0.02104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575784 ave 575784 max 575784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575784 Ave neighs/atom = 143.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238520182857, Press = 2.71247881010796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8908.6624 -8908.6624 -9039.8587 -9039.8587 253.80813 253.80813 90708.537 90708.537 -27.541635 -27.541635 333000 -8905.8209 -8905.8209 -9039.4916 -9039.4916 258.5952 258.5952 90774.518 90774.518 2741.63 2741.63 Loop time of 32.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.620 ns/day, 9.162 hours/ns, 30.319 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.653 | 32.653 | 32.653 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048299 | 0.048299 | 0.048299 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26112 | 0.26112 | 0.26112 | 0.0 | 0.79 Other | | 0.02061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576000 ave 576000 max 576000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576000 Ave neighs/atom = 144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240650283414, Press = 2.69539638399455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8905.8209 -8905.8209 -9039.4916 -9039.4916 258.5952 258.5952 90774.518 90774.518 2741.63 2741.63 334000 -8912.649 -8912.649 -9041.3196 -9041.3196 248.92197 248.92197 90731.315 90731.315 913.98135 913.98135 Loop time of 33.1968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.603 ns/day, 9.221 hours/ns, 30.123 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.865 | 32.865 | 32.865 | 0.0 | 99.00 Neigh | 0.016774 | 0.016774 | 0.016774 | 0.0 | 0.05 Comm | 0.088292 | 0.088292 | 0.088292 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20591 | 0.20591 | 0.20591 | 0.0 | 0.62 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575768 ave 575768 max 575768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575768 Ave neighs/atom = 143.942 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24072009268, Press = 2.62036776575046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8912.649 -8912.649 -9041.3196 -9041.3196 248.92197 248.92197 90731.315 90731.315 913.98135 913.98135 335000 -8903.8963 -8903.8963 -9036.1684 -9036.1684 255.88929 255.88929 90783.815 90783.815 535.227 535.227 Loop time of 31.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.857 | 30.857 | 30.857 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048201 | 0.048201 | 0.048201 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30459 | 0.30459 | 0.30459 | 0.0 | 0.98 Other | | 0.0208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575740 ave 575740 max 575740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575740 Ave neighs/atom = 143.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.241968611893, Press = 2.51725501948457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8903.8963 -8903.8963 -9036.1684 -9036.1684 255.88929 255.88929 90783.815 90783.815 535.227 535.227 336000 -8911.9203 -8911.9203 -9042.5867 -9042.5867 252.78311 252.78311 90778.872 90778.872 -530.67692 -530.67692 Loop time of 32.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.396 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.566 | 32.566 | 32.566 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068244 | 0.068244 | 0.068244 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24352 | 0.24352 | 0.24352 | 0.0 | 0.74 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7255 ave 7255 max 7255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575744 ave 575744 max 575744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575744 Ave neighs/atom = 143.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.242830137164, Press = 2.6476638484191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8911.9203 -8911.9203 -9042.5867 -9042.5867 252.78311 252.78311 90778.872 90778.872 -530.67692 -530.67692 337000 -8911.855 -8911.855 -9042.5066 -9042.5066 252.75441 252.75441 90709.86 90709.86 1107.4555 1107.4555 Loop time of 30.6052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.501 hours/ns, 32.674 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.272 | 30.272 | 30.272 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049279 | 0.049279 | 0.049279 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24282 | 0.24282 | 0.24282 | 0.0 | 0.79 Other | | 0.04086 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575636 ave 575636 max 575636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575636 Ave neighs/atom = 143.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2427810443, Press = 2.65588953385218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8911.855 -8911.855 -9042.5066 -9042.5066 252.75441 252.75441 90709.86 90709.86 1107.4555 1107.4555 338000 -8907.58 -8907.58 -9039.7021 -9039.7021 255.59912 255.59912 90751.159 90751.159 -944.90365 -944.90365 Loop time of 32.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.605 | 32.605 | 32.605 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 0.62 Other | | 0.04088 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576178 ave 576178 max 576178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576178 Ave neighs/atom = 144.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2446088273, Press = 2.5579825354307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8907.58 -8907.58 -9039.7021 -9039.7021 255.59912 255.59912 90751.159 90751.159 -944.90365 -944.90365 339000 -8914.8546 -8914.8546 -9043.7652 -9043.7652 249.38633 249.38633 90802.483 90802.483 1563.025 1563.025 Loop time of 29.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.371 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.734 | 29.734 | 29.734 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048018 | 0.048018 | 0.048018 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16353 | 0.16353 | 0.16353 | 0.0 | 0.55 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576044 ave 576044 max 576044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576044 Ave neighs/atom = 144.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.244630655417, Press = 2.57433031099276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8914.8546 -8914.8546 -9043.7652 -9043.7652 249.38633 249.38633 90802.483 90802.483 1563.025 1563.025 340000 -8911.3585 -8911.3585 -9043.2347 -9043.2347 255.1234 255.1234 90899.447 90899.447 -2394.5825 -2394.5825 Loop time of 31.7878 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.466 | 31.466 | 31.466 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048342 | 0.048342 | 0.048342 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23299 | 0.23299 | 0.23299 | 0.0 | 0.73 Other | | 0.04084 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575458 ave 575458 max 575458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575458 Ave neighs/atom = 143.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245066031037, Press = 2.46736566990365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8911.3585 -8911.3585 -9043.2347 -9043.2347 255.1234 255.1234 90899.447 90899.447 -2394.5825 -2394.5825 341000 -8913.9701 -8913.9701 -9044.0427 -9044.0427 251.63422 251.63422 90909.651 90909.651 -2435.0473 -2435.0473 Loop time of 30.1536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.376 hours/ns, 33.164 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.881 | 29.881 | 29.881 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04839 | 0.04839 | 0.04839 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20289 | 0.20289 | 0.20289 | 0.0 | 0.67 Other | | 0.02086 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574894 ave 574894 max 574894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574894 Ave neighs/atom = 143.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249418003854, Press = 2.51721863706447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8913.9701 -8913.9701 -9044.0427 -9044.0427 251.63422 251.63422 90909.651 90909.651 -2435.0473 -2435.0473 342000 -8908.7162 -8908.7162 -9043.0493 -9043.0493 259.87636 259.87636 90806.268 90806.268 2332.6348 2332.6348 Loop time of 30.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.359 hours/ns, 33.230 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.72 | 29.72 | 29.72 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078781 | 0.078781 | 0.078781 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25275 | 0.25275 | 0.25275 | 0.0 | 0.84 Other | | 0.041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574844 ave 574844 max 574844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574844 Ave neighs/atom = 143.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.250887797095, Press = 2.58997164233109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8908.7162 -8908.7162 -9043.0493 -9043.0493 259.87636 259.87636 90806.268 90806.268 2332.6348 2332.6348 343000 -8914.749 -8914.749 -9046.0575 -9046.0575 254.02523 254.02523 90841.174 90841.174 657.50977 657.50977 Loop time of 29.661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.239 hours/ns, 33.714 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.36 | 29.36 | 29.36 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048294 | 0.048294 | 0.048294 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23223 | 0.23223 | 0.23223 | 0.0 | 0.78 Other | | 0.02085 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7237 ave 7237 max 7237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575500 ave 575500 max 575500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575500 Ave neighs/atom = 143.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254610189091, Press = 2.53741765666064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8914.749 -8914.749 -9046.0575 -9046.0575 254.02523 254.02523 90841.174 90841.174 657.50977 657.50977 344000 -8913.0504 -8913.0504 -9045.2873 -9045.2873 255.82128 255.82128 90763.863 90763.863 715.61704 715.61704 Loop time of 28.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.015 hours/ns, 34.659 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.5 | 28.5 | 28.5 | 0.0 | 98.78 Neigh | 0.037401 | 0.037401 | 0.037401 | 0.0 | 0.13 Comm | 0.068546 | 0.068546 | 0.068546 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.20423 | 0.20423 | 0.20423 | 0.0 | 0.71 Other | | 0.04167 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575500 ave 575500 max 575500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575500 Ave neighs/atom = 143.875 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256987642253, Press = 2.52841230818731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8913.0504 -8913.0504 -9045.2873 -9045.2873 255.82128 255.82128 90763.863 90763.863 715.61704 715.61704 345000 -8914.2021 -8914.2021 -9044.0966 -9044.0966 251.28973 251.28973 90872.535 90872.535 -1071.9593 -1071.9593 Loop time of 26.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.399 hours/ns, 37.540 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.361 | 26.361 | 26.361 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048964 | 0.048964 | 0.048964 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1867 | 0.1867 | 0.1867 | 0.0 | 0.70 Other | | 0.04127 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575670 ave 575670 max 575670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575670 Ave neighs/atom = 143.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26063975033, Press = 2.49521758011017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8914.2021 -8914.2021 -9044.0966 -9044.0966 251.28973 251.28973 90872.535 90872.535 -1071.9593 -1071.9593 346000 -8914.5451 -8914.5451 -9043.405 -9043.405 249.28817 249.28817 90851.908 90851.908 -591.177 -591.177 Loop time of 34.6861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.635 hours/ns, 28.830 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.336 | 34.336 | 34.336 | 0.0 | 98.99 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.05 Comm | 0.048873 | 0.048873 | 0.048873 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26239 | 0.26239 | 0.26239 | 0.0 | 0.76 Other | | 0.02067 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574870 ave 574870 max 574870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574870 Ave neighs/atom = 143.718 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26142914752, Press = 2.53228625385107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8914.5451 -8914.5451 -9043.405 -9043.405 249.28817 249.28817 90851.908 90851.908 -591.177 -591.177 347000 -8915.4882 -8915.4882 -9046.7771 -9046.7771 253.98742 253.98742 90854.409 90854.409 -15.965119 -15.965119 Loop time of 33.6893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.683 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.295 | 33.295 | 33.295 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068774 | 0.068774 | 0.068774 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28443 | 0.28443 | 0.28443 | 0.0 | 0.84 Other | | 0.04089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575116 ave 575116 max 575116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575116 Ave neighs/atom = 143.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25647091856, Press = 2.52157577937363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8915.4882 -8915.4882 -9046.7771 -9046.7771 253.98742 253.98742 90854.409 90854.409 -15.965119 -15.965119 348000 -8912.6871 -8912.6871 -9045.1296 -9045.1296 256.21891 256.21891 90877.299 90877.299 -2148.8942 -2148.8942 Loop time of 33.6134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.337 hours/ns, 29.750 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.318 | 33.318 | 33.318 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048444 | 0.048444 | 0.048444 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20573 | 0.20573 | 0.20573 | 0.0 | 0.61 Other | | 0.04094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575196 ave 575196 max 575196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575196 Ave neighs/atom = 143.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256816761549, Press = 2.52437213777002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8912.6871 -8912.6871 -9045.1296 -9045.1296 256.21891 256.21891 90877.299 90877.299 -2148.8942 -2148.8942 349000 -8916.2501 -8916.2501 -9047.0442 -9047.0442 253.03016 253.03016 90857.388 90857.388 -2332.1517 -2332.1517 Loop time of 33.426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.285 hours/ns, 29.917 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.15 | 33.15 | 33.15 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049013 | 0.049013 | 0.049013 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20511 | 0.20511 | 0.20511 | 0.0 | 0.61 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575032 ave 575032 max 575032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575032 Ave neighs/atom = 143.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.255984420518, Press = 2.45442926739333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8916.2501 -8916.2501 -9047.0442 -9047.0442 253.03016 253.03016 90857.388 90857.388 -2332.1517 -2332.1517 350000 -8915.8526 -8915.8526 -9046.1594 -9046.1594 252.08732 252.08732 90933.532 90933.532 -1426.6946 -1426.6946 Loop time of 34.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.520 ns/day, 9.523 hours/ns, 29.169 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.871 | 33.871 | 33.871 | 0.0 | 98.80 Neigh | 0.038536 | 0.038536 | 0.038536 | 0.0 | 0.11 Comm | 0.098531 | 0.098531 | 0.098531 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25352 | 0.25352 | 0.25352 | 0.0 | 0.74 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575298 ave 575298 max 575298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575298 Ave neighs/atom = 143.825 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25571583287, Press = 2.50163207681589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8915.8526 -8915.8526 -9046.1594 -9046.1594 252.08732 252.08732 90933.532 90933.532 -1426.6946 -1426.6946 351000 -8913.8 -8913.8 -9044.4495 -9044.4495 252.75039 252.75039 90900.726 90900.726 -2299.2221 -2299.2221 Loop time of 31.6636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.795 hours/ns, 31.582 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.289 | 31.289 | 31.289 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088713 | 0.088713 | 0.088713 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26541 | 0.26541 | 0.26541 | 0.0 | 0.84 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574634 ave 574634 max 574634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574634 Ave neighs/atom = 143.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.253858645257, Press = 2.48366052476564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8913.8 -8913.8 -9044.4495 -9044.4495 252.75039 252.75039 90900.726 90900.726 -2299.2221 -2299.2221 352000 -8913.0492 -8913.0492 -9043.1996 -9043.1996 251.78476 251.78476 90854.749 90854.749 -152.50847 -152.50847 Loop time of 35.2496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.451 ns/day, 9.792 hours/ns, 28.369 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.947 | 34.947 | 34.947 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078171 | 0.078171 | 0.078171 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20339 | 0.20339 | 0.20339 | 0.0 | 0.58 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574730 ave 574730 max 574730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574730 Ave neighs/atom = 143.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250944017544, Press = 2.49953396192648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8913.0492 -8913.0492 -9043.1996 -9043.1996 251.78476 251.78476 90854.749 90854.749 -152.50847 -152.50847 353000 -8917.1911 -8917.1911 -9047.3379 -9047.3379 251.77779 251.77779 90886.526 90886.526 -712.4752 -712.4752 Loop time of 32.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.448 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.57 | 32.57 | 32.57 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0484 | 0.0484 | 0.0484 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 0.62 Other | | 0.0207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575146 ave 575146 max 575146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575146 Ave neighs/atom = 143.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250446924474, Press = 2.46850643148441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8917.1911 -8917.1911 -9047.3379 -9047.3379 251.77779 251.77779 90886.526 90886.526 -712.4752 -712.4752 354000 -8917.1068 -8917.1068 -9047.7076 -9047.7076 252.65617 252.65617 90934.16 90934.16 -914.62769 -914.62769 Loop time of 32.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.149 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.797 | 31.797 | 31.797 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084541 | 0.084541 | 0.084541 | 0.0 | 0.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.20216 | 0.20216 | 0.20216 | 0.0 | 0.63 Other | | 0.02068 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575082 ave 575082 max 575082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575082 Ave neighs/atom = 143.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25044074115, Press = 2.4789029401793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8917.1068 -8917.1068 -9047.7076 -9047.7076 252.65617 252.65617 90934.16 90934.16 -914.62769 -914.62769 355000 -8917.4108 -8917.4108 -9051.2058 -9051.2058 258.83543 258.83543 90964.654 90964.654 -1632.6044 -1632.6044 Loop time of 37.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.491 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.316 | 37.316 | 37.316 | 0.0 | 98.85 Neigh | 0.018738 | 0.018738 | 0.018738 | 0.0 | 0.05 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26456 | 0.26456 | 0.26456 | 0.0 | 0.70 Other | | 0.04103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574238 ave 574238 max 574238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574238 Ave neighs/atom = 143.56 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.244757870822, Press = 2.39887577398519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8917.4108 -8917.4108 -9051.2058 -9051.2058 258.83543 258.83543 90964.654 90964.654 -1632.6044 -1632.6044 356000 -8919.1606 -8919.1606 -9049.6695 -9049.6695 252.47813 252.47813 90938.149 90938.149 -365.33956 -365.33956 Loop time of 34.0634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.462 hours/ns, 29.357 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.752 | 33.752 | 33.752 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048472 | 0.048472 | 0.048472 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24185 | 0.24185 | 0.24185 | 0.0 | 0.71 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574336 ave 574336 max 574336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574336 Ave neighs/atom = 143.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.244785691171, Press = 2.39024309916174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8919.1606 -8919.1606 -9049.6695 -9049.6695 252.47813 252.47813 90938.149 90938.149 -365.33956 -365.33956 357000 -8918.8081 -8918.8081 -9050.4166 -9050.4166 254.60555 254.60555 90951.608 90951.608 1410.506 1410.506 Loop time of 35.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.975 hours/ns, 27.846 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.597 | 35.597 | 35.597 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068868 | 0.068868 | 0.068868 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22412 | 0.22412 | 0.22412 | 0.0 | 0.62 Other | | 0.02092 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574226 ave 574226 max 574226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574226 Ave neighs/atom = 143.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.245512440666, Press = 2.43456544223637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8918.8081 -8918.8081 -9050.4166 -9050.4166 254.60555 254.60555 90951.608 90951.608 1410.506 1410.506 358000 -8913.7308 -8913.7308 -9046.1716 -9046.1716 256.21572 256.21572 90973.286 90973.286 244.41106 244.41106 Loop time of 34.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.585 hours/ns, 28.980 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.134 | 34.134 | 34.134 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068778 | 0.068778 | 0.068778 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28358 | 0.28358 | 0.28358 | 0.0 | 0.82 Other | | 0.02089 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574658 ave 574658 max 574658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574658 Ave neighs/atom = 143.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249597335967, Press = 2.45344567358699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8913.7308 -8913.7308 -9046.1716 -9046.1716 256.21572 256.21572 90973.286 90973.286 244.41106 244.41106 359000 -8920.2944 -8920.2944 -9052.4961 -9052.4961 255.75321 255.75321 90928.733 90928.733 1340.6747 1340.6747 Loop time of 34.164 on 1 procs for 1000 steps with 4000 atoms Performance: 2.529 ns/day, 9.490 hours/ns, 29.271 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.852 | 33.852 | 33.852 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048141 | 0.048141 | 0.048141 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.71 Other | | 0.02053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574156 ave 574156 max 574156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574156 Ave neighs/atom = 143.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25176993607, Press = 2.35238193141259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8920.2944 -8920.2944 -9052.4961 -9052.4961 255.75321 255.75321 90928.733 90928.733 1340.6747 1340.6747 360000 -8917.1702 -8917.1702 -9048.501 -9048.501 254.06837 254.06837 90939.52 90939.52 2340.5094 2340.5094 Loop time of 31.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.258 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.58 | 31.58 | 31.58 | 0.0 | 98.71 Neigh | 0.01848 | 0.01848 | 0.01848 | 0.0 | 0.06 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20363 | 0.20363 | 0.20363 | 0.0 | 0.64 Other | | 0.08103 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574208 ave 574208 max 574208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574208 Ave neighs/atom = 143.552 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.253815018927, Press = 2.44866356615819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8917.1702 -8917.1702 -9048.501 -9048.501 254.06837 254.06837 90939.52 90939.52 2340.5094 2340.5094 361000 -8918.6167 -8918.6167 -9047.1555 -9047.1555 248.66701 248.66701 90991.553 90991.553 -588.05182 -588.05182 Loop time of 34.2111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.525 ns/day, 9.503 hours/ns, 29.230 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.837 | 33.837 | 33.837 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06859 | 0.06859 | 0.06859 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.77 Other | | 0.04094 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574500 ave 574500 max 574500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574500 Ave neighs/atom = 143.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.252054241894, Press = 2.39709200318786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8918.6167 -8918.6167 -9047.1555 -9047.1555 248.66701 248.66701 90991.553 90991.553 -588.05182 -588.05182 362000 -8916.3283 -8916.3283 -9048.5173 -9048.5173 255.7287 255.7287 91000.639 91000.639 -978.24844 -978.24844 Loop time of 36.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.165 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.47 | 36.47 | 36.47 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048679 | 0.048679 | 0.048679 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27347 | 0.27347 | 0.27347 | 0.0 | 0.74 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574414 ave 574414 max 574414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574414 Ave neighs/atom = 143.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254866679535, Press = 2.38859030902913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8916.3283 -8916.3283 -9048.5173 -9048.5173 255.7287 255.7287 91000.639 91000.639 -978.24844 -978.24844 363000 -8918.1593 -8918.1593 -9048.5812 -9048.5812 252.30999 252.30999 90937.331 90937.331 716.64388 716.64388 Loop time of 34.8226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.673 hours/ns, 28.717 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.421 | 34.421 | 34.421 | 0.0 | 98.85 Neigh | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.05 Comm | 0.0687 | 0.0687 | 0.0687 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 0.78 Other | | 0.04066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574420 ave 574420 max 574420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574420 Ave neighs/atom = 143.605 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.256653149286, Press = 2.38970770101113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8918.1593 -8918.1593 -9048.5812 -9048.5812 252.30999 252.30999 90937.331 90937.331 716.64388 716.64388 364000 -8920.8355 -8920.8355 -9052.1326 -9052.1326 254.0032 254.0032 90943.999 90943.999 -257.96863 -257.96863 Loop time of 35.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.940 hours/ns, 27.945 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.364 | 35.364 | 35.364 | 0.0 | 98.83 Neigh | 0.016026 | 0.016026 | 0.016026 | 0.0 | 0.04 Comm | 0.088708 | 0.088708 | 0.088708 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29475 | 0.29475 | 0.29475 | 0.0 | 0.82 Other | | 0.02077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574898 ave 574898 max 574898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574898 Ave neighs/atom = 143.725 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.256669117717, Press = 2.29629479399188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8920.8355 -8920.8355 -9052.1326 -9052.1326 254.0032 254.0032 90943.999 90943.999 -257.96863 -257.96863 365000 -8916.2815 -8916.2815 -9046.2366 -9046.2366 251.40692 251.40692 90916.474 90916.474 1760.922 1760.922 Loop time of 34.716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.643 hours/ns, 28.805 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.378 | 34.378 | 34.378 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068602 | 0.068602 | 0.068602 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24785 | 0.24785 | 0.24785 | 0.0 | 0.71 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574528 ave 574528 max 574528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574528 Ave neighs/atom = 143.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256875854689, Press = 2.40597479150063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8916.2815 -8916.2815 -9046.2366 -9046.2366 251.40692 251.40692 90916.474 90916.474 1760.922 1760.922 366000 -8921.7636 -8921.7636 -9050.3869 -9050.3869 248.83042 248.83042 90895.267 90895.267 1766.5327 1766.5327 Loop time of 33.7818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.384 hours/ns, 29.602 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.448 | 33.448 | 33.448 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048392 | 0.048392 | 0.048392 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26465 | 0.26465 | 0.26465 | 0.0 | 0.78 Other | | 0.02097 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574486 ave 574486 max 574486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574486 Ave neighs/atom = 143.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.260211724137, Press = 2.32330025089292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8921.7636 -8921.7636 -9050.3869 -9050.3869 248.83042 248.83042 90895.267 90895.267 1766.5327 1766.5327 367000 -8917.5962 -8917.5962 -9050.7985 -9050.7985 257.68892 257.68892 90965.307 90965.307 -1140.8391 -1140.8391 Loop time of 34.9402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 28.620 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.627 | 34.627 | 34.627 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048395 | 0.048395 | 0.048395 | 0.0 | 0.14 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.2242 | 0.2242 | 0.2242 | 0.0 | 0.64 Other | | 0.04089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7233 ave 7233 max 7233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574776 ave 574776 max 574776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574776 Ave neighs/atom = 143.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26288989024, Press = 2.33498061899518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8917.5962 -8917.5962 -9050.7985 -9050.7985 257.68892 257.68892 90965.307 90965.307 -1140.8391 -1140.8391 368000 -8921.5183 -8921.5183 -9051.6892 -9051.6892 251.82438 251.82438 91041.059 91041.059 1901.5875 1901.5875 Loop time of 31.6755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.799 hours/ns, 31.570 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.335 | 31.335 | 31.335 | 0.0 | 98.92 Neigh | 0.028758 | 0.028758 | 0.028758 | 0.0 | 0.09 Comm | 0.068463 | 0.068463 | 0.068463 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 0.64 Other | | 0.04061 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573746 ave 573746 max 573746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573746 Ave neighs/atom = 143.436 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263185536662, Press = 2.27540879848393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8921.5183 -8921.5183 -9051.6892 -9051.6892 251.82438 251.82438 91041.059 91041.059 1901.5875 1901.5875 369000 -8919.3031 -8919.3031 -9051.1862 -9051.1862 255.13671 255.13671 91107.936 91107.936 -3152.7335 -3152.7335 Loop time of 33.8243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.396 hours/ns, 29.565 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.492 | 33.492 | 33.492 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048362 | 0.048362 | 0.048362 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24285 | 0.24285 | 0.24285 | 0.0 | 0.72 Other | | 0.04059 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573876 ave 573876 max 573876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573876 Ave neighs/atom = 143.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.261328708058, Press = 2.34072784354187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8919.3031 -8919.3031 -9051.1862 -9051.1862 255.13671 255.13671 91107.936 91107.936 -3152.7335 -3152.7335 370000 -8924.908 -8924.908 -9051.2871 -9051.2871 244.4888 244.4888 91031.975 91031.975 -1352.3551 -1352.3551 Loop time of 33.4121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.281 hours/ns, 29.929 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.086 | 33.086 | 33.086 | 0.0 | 99.02 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 0.04 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22284 | 0.22284 | 0.22284 | 0.0 | 0.67 Other | | 0.04087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574032 ave 574032 max 574032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574032 Ave neighs/atom = 143.508 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25887745424, Press = 2.34022609884732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8924.908 -8924.908 -9051.2871 -9051.2871 244.4888 244.4888 91031.975 91031.975 -1352.3551 -1352.3551 371000 -8912.9015 -8912.9015 -9047.1995 -9047.1995 259.80854 259.80854 91042.227 91042.227 -1221.1181 -1221.1181 Loop time of 33.8452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.401 hours/ns, 29.546 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.484 | 33.484 | 33.484 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097952 | 0.097952 | 0.097952 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24223 | 0.24223 | 0.24223 | 0.0 | 0.72 Other | | 0.02072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573980 ave 573980 max 573980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573980 Ave neighs/atom = 143.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26036772949, Press = 2.37749663863167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8912.9015 -8912.9015 -9047.1995 -9047.1995 259.80854 259.80854 91042.227 91042.227 -1221.1181 -1221.1181 372000 -8922.3813 -8922.3813 -9052.4619 -9052.4619 251.64966 251.64966 90963.922 90963.922 1871.8166 1871.8166 Loop time of 34.693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.637 hours/ns, 28.824 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.36 | 34.36 | 34.36 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088404 | 0.088404 | 0.088404 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20341 | 0.20341 | 0.20341 | 0.0 | 0.59 Other | | 0.04077 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574050 ave 574050 max 574050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574050 Ave neighs/atom = 143.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2624750916, Press = 2.31208227687163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8922.3813 -8922.3813 -9052.4619 -9052.4619 251.64966 251.64966 90963.922 90963.922 1871.8166 1871.8166 373000 -8919.0258 -8919.0258 -9051.6197 -9051.6197 256.51173 256.51173 91094.955 91094.955 -2748.4363 -2748.4363 Loop time of 31.371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.714 hours/ns, 31.877 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.02 | 31.02 | 31.02 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048118 | 0.048118 | 0.048118 | 0.0 | 0.15 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.26215 | 0.26215 | 0.26215 | 0.0 | 0.84 Other | | 0.04094 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574304 ave 574304 max 574304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574304 Ave neighs/atom = 143.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265310121155, Press = 2.2221746375063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8919.0258 -8919.0258 -9051.6197 -9051.6197 256.51173 256.51173 91094.955 91094.955 -2748.4363 -2748.4363 374000 -8920.2565 -8920.2565 -9051.9712 -9051.9712 254.81109 254.81109 91065.692 91065.692 2216.5638 2216.5638 Loop time of 31.6054 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.640 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.332 | 31.332 | 31.332 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048438 | 0.048438 | 0.048438 | 0.0 | 0.15 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.20421 | 0.20421 | 0.20421 | 0.0 | 0.65 Other | | 0.02096 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573556 ave 573556 max 573556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573556 Ave neighs/atom = 143.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262253058895, Press = 2.37154083676669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8920.2565 -8920.2565 -9051.9712 -9051.9712 254.81109 254.81109 91065.692 91065.692 2216.5638 2216.5638 375000 -8921.5249 -8921.5249 -9053.0718 -9053.0718 254.48648 254.48648 91009.739 91009.739 71.560781 71.560781 Loop time of 31.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.772 ns/day, 8.657 hours/ns, 32.089 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.891 | 30.891 | 30.891 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068208 | 0.068208 | 0.068208 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.59 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573536 ave 573536 max 573536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573536 Ave neighs/atom = 143.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260235076534, Press = 2.31793546406323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8921.5249 -8921.5249 -9053.0718 -9053.0718 254.48648 254.48648 91009.739 91009.739 71.560781 71.560781 376000 -8922.5969 -8922.5969 -9052.5346 -9052.5346 251.37323 251.37323 90978.111 90978.111 1710.5659 1710.5659 Loop time of 32.1803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.075 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.826 | 31.826 | 31.826 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088678 | 0.088678 | 0.088678 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24435 | 0.24435 | 0.24435 | 0.0 | 0.76 Other | | 0.02074 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573976 ave 573976 max 573976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573976 Ave neighs/atom = 143.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260193831413, Press = 2.33614702857196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8922.5969 -8922.5969 -9052.5346 -9052.5346 251.37323 251.37323 90978.111 90978.111 1710.5659 1710.5659 377000 -8919.5098 -8919.5098 -9052.0457 -9052.0457 256.39983 256.39983 91052.126 91052.126 -998.22242 -998.22242 Loop time of 31.2886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.691 hours/ns, 31.961 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.995 | 30.995 | 30.995 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048549 | 0.048549 | 0.048549 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.224 | 0.224 | 0.224 | 0.0 | 0.72 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574276 ave 574276 max 574276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574276 Ave neighs/atom = 143.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260669931163, Press = 2.27160464706141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8919.5098 -8919.5098 -9052.0457 -9052.0457 256.39983 256.39983 91052.126 91052.126 -998.22242 -998.22242 378000 -8918.9079 -8918.9079 -9050.689 -9050.689 254.93944 254.93944 91043.096 91043.096 1080.9852 1080.9852 Loop time of 29.967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.370 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.655 | 29.655 | 29.655 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048212 | 0.048212 | 0.048212 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22278 | 0.22278 | 0.22278 | 0.0 | 0.74 Other | | 0.04099 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573588 ave 573588 max 573588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573588 Ave neighs/atom = 143.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260951168004, Press = 2.22300293729491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8918.9079 -8918.9079 -9050.689 -9050.689 254.93944 254.93944 91043.096 91043.096 1080.9852 1080.9852 379000 -8922.458 -8922.458 -9054.2635 -9054.2635 254.98663 254.98663 90999.687 90999.687 1593.4286 1593.4286 Loop time of 30.482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.467 hours/ns, 32.806 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.121 | 30.121 | 30.121 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088015 | 0.088015 | 0.088015 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22261 | 0.22261 | 0.22261 | 0.0 | 0.73 Other | | 0.0505 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573918 ave 573918 max 573918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573918 Ave neighs/atom = 143.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265389035884, Press = 2.26847450742297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -8922.458 -8922.458 -9054.2635 -9054.2635 254.98663 254.98663 90999.687 90999.687 1593.4286 1593.4286 380000 -8917.7347 -8917.7347 -9051.8895 -9051.8895 259.53147 259.53147 91049.243 91049.243 3039.1897 3039.1897 Loop time of 34.4585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.572 hours/ns, 29.020 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.108 | 34.108 | 34.108 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067935 | 0.067935 | 0.067935 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26219 | 0.26219 | 0.26219 | 0.0 | 0.76 Other | | 0.02076 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574188 ave 574188 max 574188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574188 Ave neighs/atom = 143.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26699824876, Press = 2.2568718502155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -8917.7347 -8917.7347 -9051.8895 -9051.8895 259.53147 259.53147 91049.243 91049.243 3039.1897 3039.1897 381000 -8919.4335 -8919.4335 -9050.6741 -9050.6741 253.89375 253.89375 91000.834 91000.834 -1812.0214 -1812.0214 Loop time of 29.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.881 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.243 | 29.243 | 29.243 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047928 | 0.047928 | 0.047928 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18254 | 0.18254 | 0.18254 | 0.0 | 0.62 Other | | 0.041 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573810 ave 573810 max 573810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573810 Ave neighs/atom = 143.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267460050414, Press = 2.23990916561237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -8919.4335 -8919.4335 -9050.6741 -9050.6741 253.89375 253.89375 91000.834 91000.834 -1812.0214 -1812.0214 382000 -8921.2995 -8921.2995 -9053.0107 -9053.0107 254.80438 254.80438 91042.771 91042.771 901.34381 901.34381 Loop time of 33.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.280 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.643 | 32.643 | 32.643 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047902 | 0.047902 | 0.047902 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26265 | 0.26265 | 0.26265 | 0.0 | 0.80 Other | | 0.07104 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574398 ave 574398 max 574398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574398 Ave neighs/atom = 143.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272049469939, Press = 2.29498648173668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -8921.2995 -8921.2995 -9053.0107 -9053.0107 254.80438 254.80438 91042.771 91042.771 901.34381 901.34381 383000 -8921.2888 -8921.2888 -9052.9207 -9052.9207 254.65089 254.65089 90999.815 90999.815 154.16571 154.16571 Loop time of 33.9163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.421 hours/ns, 29.484 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.583 | 33.583 | 33.583 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068847 | 0.068847 | 0.068847 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22397 | 0.22397 | 0.22397 | 0.0 | 0.66 Other | | 0.04089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573688 ave 573688 max 573688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573688 Ave neighs/atom = 143.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27262599983, Press = 2.24472051762771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -8921.2888 -8921.2888 -9052.9207 -9052.9207 254.65089 254.65089 90999.815 90999.815 154.16571 154.16571 384000 -8918.9637 -8918.9637 -9051.2785 -9051.2785 255.972 255.972 91086.352 91086.352 -3505.1622 -3505.1622 Loop time of 29.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.542 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.551 | 29.551 | 29.551 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048297 | 0.048297 | 0.048297 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.65 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574298 ave 574298 max 574298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574298 Ave neighs/atom = 143.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271984648401, Press = 2.16329107547924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -8918.9637 -8918.9637 -9051.2785 -9051.2785 255.972 255.972 91086.352 91086.352 -3505.1622 -3505.1622 385000 -8918.3553 -8918.3553 -9049.9001 -9049.9001 254.4824 254.4824 90984.899 90984.899 1456.8054 1456.8054 Loop time of 31.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.563 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.31 | 31.31 | 31.31 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068718 | 0.068718 | 0.068718 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28295 | 0.28295 | 0.28295 | 0.0 | 0.89 Other | | 0.02085 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7242 ave 7242 max 7242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573544 ave 573544 max 573544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573544 Ave neighs/atom = 143.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27306291099, Press = 2.1979315556385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -8918.3553 -8918.3553 -9049.9001 -9049.9001 254.4824 254.4824 90984.899 90984.899 1456.8054 1456.8054 386000 -8924.2063 -8924.2063 -9054.4368 -9054.4368 251.9398 251.9398 91050.102 91050.102 633.97424 633.97424 Loop time of 30.9745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.285 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.682 | 30.682 | 30.682 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069154 | 0.069154 | 0.069154 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20225 | 0.20225 | 0.20225 | 0.0 | 0.65 Other | | 0.02075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574216 ave 574216 max 574216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574216 Ave neighs/atom = 143.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273065490455, Press = 2.30022383592781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -8924.2063 -8924.2063 -9054.4368 -9054.4368 251.9398 251.9398 91050.102 91050.102 633.97424 633.97424 387000 -8915.3333 -8915.3333 -9045.1075 -9045.1075 251.05701 251.05701 90958.861 90958.861 1752.0268 1752.0268 Loop time of 31.245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.005 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.992 | 30.992 | 30.992 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048275 | 0.048275 | 0.048275 | 0.0 | 0.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.18391 | 0.18391 | 0.18391 | 0.0 | 0.59 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573874 ave 573874 max 573874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573874 Ave neighs/atom = 143.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.275479797929, Press = 2.19057964930493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -8915.3333 -8915.3333 -9045.1075 -9045.1075 251.05701 251.05701 90958.861 90958.861 1752.0268 1752.0268 388000 -8922.2355 -8922.2355 -9052.6255 -9052.6255 252.24826 252.24826 91023.308 91023.308 1530.638 1530.638 Loop time of 32.1645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.935 hours/ns, 31.090 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068396 | 0.068396 | 0.068396 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18397 | 0.18397 | 0.18397 | 0.0 | 0.57 Other | | 0.02092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574528 ave 574528 max 574528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574528 Ave neighs/atom = 143.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.276521736202, Press = 2.23020187798783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -8922.2355 -8922.2355 -9052.6255 -9052.6255 252.24826 252.24826 91023.308 91023.308 1530.638 1530.638 389000 -8918.2223 -8918.2223 -9051.3455 -9051.3455 257.53569 257.53569 90921.149 90921.149 3045.8792 3045.8792 Loop time of 30.6742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.521 hours/ns, 32.601 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.384 | 30.384 | 30.384 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047906 | 0.047906 | 0.047906 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22193 | 0.22193 | 0.22193 | 0.0 | 0.72 Other | | 0.02059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574024 ave 574024 max 574024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574024 Ave neighs/atom = 143.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.281894893178, Press = 2.25448768337391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -8918.2223 -8918.2223 -9051.3455 -9051.3455 257.53569 257.53569 90921.149 90921.149 3045.8792 3045.8792 390000 -8921.3794 -8921.3794 -9052.6311 -9052.6311 253.91531 253.91531 90954.725 90954.725 2718.6106 2718.6106 Loop time of 32.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.075 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.897 | 31.897 | 31.897 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048449 | 0.048449 | 0.048449 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.66 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574960 ave 574960 max 574960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574960 Ave neighs/atom = 143.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.280162966737, Press = 2.24215337408898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -8921.3794 -8921.3794 -9052.6311 -9052.6311 253.91531 253.91531 90954.725 90954.725 2718.6106 2718.6106 391000 -8921.489 -8921.489 -9052.1742 -9052.1742 252.81937 252.81937 91003.182 91003.182 633.33333 633.33333 Loop time of 29.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.270 hours/ns, 33.589 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.499 | 29.499 | 29.499 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.68 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574504 ave 574504 max 574504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574504 Ave neighs/atom = 143.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.278013264857, Press = 2.16126981973991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -8921.489 -8921.489 -9052.1742 -9052.1742 252.81937 252.81937 91003.182 91003.182 633.33333 633.33333 392000 -8921.8547 -8921.8547 -9053.1801 -9053.1801 254.0578 254.0578 91030.127 91030.127 2555.2758 2555.2758 Loop time of 30.5964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.499 hours/ns, 32.684 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.344 | 30.344 | 30.344 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048106 | 0.048106 | 0.048106 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18349 | 0.18349 | 0.18349 | 0.0 | 0.60 Other | | 0.02071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574348 ave 574348 max 574348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574348 Ave neighs/atom = 143.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.276959413768, Press = 2.21059794116737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -8921.8547 -8921.8547 -9053.1801 -9053.1801 254.0578 254.0578 91030.127 91030.127 2555.2758 2555.2758 393000 -8920.2355 -8920.2355 -9054.1614 -9054.1614 259.08865 259.08865 90990.816 90990.816 -347.96785 -347.96785 Loop time of 29.6824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.690 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.428 | 29.428 | 29.428 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04905 | 0.04905 | 0.04905 | 0.0 | 0.17 Output | 0.020086 | 0.020086 | 0.020086 | 0.0 | 0.07 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.55 Other | | 0.02077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7237 ave 7237 max 7237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573814 ave 573814 max 573814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573814 Ave neighs/atom = 143.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.276547443573, Press = 2.17510864291235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -8920.2355 -8920.2355 -9054.1614 -9054.1614 259.08865 259.08865 90990.816 90990.816 -347.96785 -347.96785 394000 -8925.2036 -8925.2036 -9057.5873 -9057.5873 256.10523 256.10523 91024.661 91024.661 -1234.1508 -1234.1508 Loop time of 29.7565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.266 hours/ns, 33.606 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.447 | 29.447 | 29.447 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068216 | 0.068216 | 0.068216 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22032 | 0.22032 | 0.22032 | 0.0 | 0.74 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574130 ave 574130 max 574130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574130 Ave neighs/atom = 143.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.274460908807, Press = 2.17315810091881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -8925.2036 -8925.2036 -9057.5873 -9057.5873 256.10523 256.10523 91024.661 91024.661 -1234.1508 -1234.1508 395000 -8918.3745 -8918.3745 -9050.5658 -9050.5658 255.73319 255.73319 91056.17 91056.17 1831.1366 1831.1366 Loop time of 30.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.458 hours/ns, 32.841 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.158 | 30.158 | 30.158 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048236 | 0.048236 | 0.048236 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22308 | 0.22308 | 0.22308 | 0.0 | 0.73 Other | | 0.02075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574072 ave 574072 max 574072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574072 Ave neighs/atom = 143.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.275843390918, Press = 2.1085121956934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -8918.3745 -8918.3745 -9050.5658 -9050.5658 255.73319 255.73319 91056.17 91056.17 1831.1366 1831.1366 396000 -8923.9155 -8923.9155 -9055.0204 -9055.0204 253.63119 253.63119 91017.12 91017.12 2278.4796 2278.4796 Loop time of 29.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.754 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.299 | 29.299 | 29.299 | 0.0 | 98.90 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 0.06 Comm | 0.084917 | 0.084917 | 0.084917 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.68 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573796 ave 573796 max 573796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573796 Ave neighs/atom = 143.449 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277938806007, Press = 2.12158478306086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -8923.9155 -8923.9155 -9055.0204 -9055.0204 253.63119 253.63119 91017.12 91017.12 2278.4796 2278.4796 397000 -8916.078 -8916.078 -9051.0863 -9051.0863 261.18273 261.18273 91148.933 91148.933 -3004.9989 -3004.9989 Loop time of 27.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.138 ns/day, 7.649 hours/ns, 36.317 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.204 | 27.204 | 27.204 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068757 | 0.068757 | 0.068757 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 0.88 Other | | 0.02063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573946 ave 573946 max 573946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573946 Ave neighs/atom = 143.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.280327200788, Press = 2.15001056532397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -8916.078 -8916.078 -9051.0863 -9051.0863 261.18273 261.18273 91148.933 91148.933 -3004.9989 -3004.9989 398000 -8923.6338 -8923.6338 -9053.0462 -9053.0462 250.35709 250.35709 91025.682 91025.682 -3056.1068 -3056.1068 Loop time of 28.959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.984 ns/day, 8.044 hours/ns, 34.532 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.667 | 28.667 | 28.667 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20298 | 0.20298 | 0.20298 | 0.0 | 0.70 Other | | 0.02071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572968 ave 572968 max 572968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572968 Ave neighs/atom = 143.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.282719223696, Press = 2.17300718160608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -8923.6338 -8923.6338 -9053.0462 -9053.0462 250.35709 250.35709 91025.682 91025.682 -3056.1068 -3056.1068 399000 -8926.3549 -8926.3549 -9056.7767 -9056.7767 252.30978 252.30978 91022.359 91022.359 -447.97942 -447.97942 Loop time of 29.0566 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.416 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.704 | 28.704 | 28.704 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068508 | 0.068508 | 0.068508 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26344 | 0.26344 | 0.26344 | 0.0 | 0.91 Other | | 0.02074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7242 ave 7242 max 7242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574056 ave 574056 max 574056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574056 Ave neighs/atom = 143.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.282283557159, Press = 2.18534242650863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -8926.3549 -8926.3549 -9056.7767 -9056.7767 252.30978 252.30978 91022.359 91022.359 -447.97942 -447.97942 400000 -8922.6128 -8922.6128 -9055.3259 -9055.3259 256.74246 256.74246 91108.809 91108.809 -1448.0107 -1448.0107 Loop time of 28.4231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.183 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.072 | 28.072 | 28.072 | 0.0 | 98.76 Neigh | 0.055699 | 0.055699 | 0.055699 | 0.0 | 0.20 Comm | 0.04858 | 0.04858 | 0.04858 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 | 0.0 | 0.66 Other | | 0.06077 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573280 ave 573280 max 573280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573280 Ave neighs/atom = 143.32 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283779233029, Press = 2.17016527454727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -8922.6128 -8922.6128 -9055.3259 -9055.3259 256.74246 256.74246 91108.809 91108.809 -1448.0107 -1448.0107 401000 -8925.9317 -8925.9317 -9054.8899 -9054.8899 249.47831 249.47831 91083.797 91083.797 -2142.0314 -2142.0314 Loop time of 38.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.738 hours/ns, 25.869 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.342 | 38.342 | 38.342 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048366 | 0.048366 | 0.048366 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20389 | 0.20389 | 0.20389 | 0.0 | 0.53 Other | | 0.06105 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573408 ave 573408 max 573408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573408 Ave neighs/atom = 143.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.284098054003, Press = 2.10962176380563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -8925.9317 -8925.9317 -9054.8899 -9054.8899 249.47831 249.47831 91083.797 91083.797 -2142.0314 -2142.0314 402000 -8922.1373 -8922.1373 -9052.6191 -9052.6191 252.42581 252.42581 91045.944 91045.944 119.40878 119.40878 Loop time of 37.784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.287 ns/day, 10.496 hours/ns, 26.466 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.347 | 37.347 | 37.347 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28729 | 0.28729 | 0.28729 | 0.0 | 0.76 Other | | 0.04083 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573842 ave 573842 max 573842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573842 Ave neighs/atom = 143.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.284571473771, Press = 2.16939804092442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -8922.1373 -8922.1373 -9052.6191 -9052.6191 252.42581 252.42581 91045.944 91045.944 119.40878 119.40878 403000 -8922.545 -8922.545 -9052.1335 -9052.1335 250.69783 250.69783 91095.644 91095.644 -2225.4023 -2225.4023 Loop time of 39.7079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.030 hours/ns, 25.184 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.315 | 39.315 | 39.315 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068619 | 0.068619 | 0.068619 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28342 | 0.28342 | 0.28342 | 0.0 | 0.71 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573862 ave 573862 max 573862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573862 Ave neighs/atom = 143.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.285276159979, Press = 2.09953093322838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -8922.545 -8922.545 -9052.1335 -9052.1335 250.69783 250.69783 91095.644 91095.644 -2225.4023 -2225.4023 404000 -8922.9893 -8922.9893 -9053.2523 -9053.2523 252.00275 252.00275 91051.899 91051.899 -503.26742 -503.26742 Loop time of 38.2972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.638 hours/ns, 26.112 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.742 | 37.742 | 37.742 | 0.0 | 98.55 Neigh | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.10 Comm | 0.069267 | 0.069267 | 0.069267 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40776 | 0.40776 | 0.40776 | 0.0 | 1.06 Other | | 0.04086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574068 ave 574068 max 574068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574068 Ave neighs/atom = 143.517 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289265983028, Press = 2.09649748723406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -8922.9893 -8922.9893 -9053.2523 -9053.2523 252.00275 252.00275 91051.899 91051.899 -503.26742 -503.26742 405000 -8925.2538 -8925.2538 -9054.0058 -9054.0058 249.07942 249.07942 91030.281 91030.281 820.08992 820.08992 Loop time of 34.6685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.845 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.234 | 34.234 | 34.234 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30453 | 0.30453 | 0.30453 | 0.0 | 0.88 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573632 ave 573632 max 573632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573632 Ave neighs/atom = 143.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.291628194078, Press = 2.13486507274844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -8925.2538 -8925.2538 -9054.0058 -9054.0058 249.07942 249.07942 91030.281 91030.281 820.08992 820.08992 406000 -8921.5468 -8921.5468 -9053.3258 -9053.3258 254.93553 254.93553 91030.109 91030.109 1773.4554 1773.4554 Loop time of 39.429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.952 hours/ns, 25.362 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.054 | 39.054 | 39.054 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088925 | 0.088925 | 0.088925 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2444 | 0.2444 | 0.2444 | 0.0 | 0.62 Other | | 0.04126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573820 ave 573820 max 573820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573820 Ave neighs/atom = 143.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.293269735113, Press = 2.10464298818546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -8921.5468 -8921.5468 -9053.3258 -9053.3258 254.93553 254.93553 91030.109 91030.109 1773.4554 1773.4554 407000 -8924.6231 -8924.6231 -9055.3123 -9055.3123 252.82713 252.82713 90983.323 90983.323 1590.136 1590.136 Loop time of 39.4371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.955 hours/ns, 25.357 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.083 | 39.083 | 39.083 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088715 | 0.088715 | 0.088715 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24435 | 0.24435 | 0.24435 | 0.0 | 0.62 Other | | 0.02088 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574100 ave 574100 max 574100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574100 Ave neighs/atom = 143.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.293196435157, Press = 2.12113496358234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -8924.6231 -8924.6231 -9055.3123 -9055.3123 252.82713 252.82713 90983.323 90983.323 1590.136 1590.136 408000 -8921.2187 -8921.2187 -9051.7398 -9051.7398 252.50187 252.50187 91067.723 91067.723 196.51271 196.51271 Loop time of 37.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.741 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.91 | 36.91 | 36.91 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069205 | 0.069205 | 0.069205 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39467 | 0.39467 | 0.39467 | 0.0 | 1.06 Other | | 0.02177 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574050 ave 574050 max 574050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574050 Ave neighs/atom = 143.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.293618309123, Press = 2.0463444280464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -8921.2187 -8921.2187 -9051.7398 -9051.7398 252.50187 252.50187 91067.723 91067.723 196.51271 196.51271 409000 -8925.555 -8925.555 -9056.0848 -9056.0848 252.51871 252.51871 91021.753 91021.753 693.45976 693.45976 Loop time of 41.5446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.540 hours/ns, 24.071 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.138 | 41.138 | 41.138 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058589 | 0.058589 | 0.058589 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32665 | 0.32665 | 0.32665 | 0.0 | 0.79 Other | | 0.02124 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573534 ave 573534 max 573534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573534 Ave neighs/atom = 143.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.293952987822, Press = 2.05343934181875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -8925.555 -8925.555 -9056.0848 -9056.0848 252.51871 252.51871 91021.753 91021.753 693.45976 693.45976 410000 -8921.4734 -8921.4734 -9054.4782 -9054.4782 257.30675 257.30675 91112.863 91112.863 -3675.561 -3675.561 Loop time of 36.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.251 hours/ns, 27.099 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.488 | 36.488 | 36.488 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26409 | 0.26409 | 0.26409 | 0.0 | 0.72 Other | | 0.04116 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574088 ave 574088 max 574088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574088 Ave neighs/atom = 143.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.296519253181, Press = 2.0109316810878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -8921.4734 -8921.4734 -9054.4782 -9054.4782 257.30675 257.30675 91112.863 91112.863 -3675.561 -3675.561 411000 -8922.2261 -8922.2261 -9053.3392 -9053.3392 253.64711 253.64711 91055.237 91055.237 -873.04556 -873.04556 Loop time of 35.1377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.760 hours/ns, 28.459 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.75 | 34.75 | 34.75 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25853 | 0.25853 | 0.25853 | 0.0 | 0.74 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573242 ave 573242 max 573242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573242 Ave neighs/atom = 143.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.295539803296, Press = 2.08324958564178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -8922.2261 -8922.2261 -9053.3392 -9053.3392 253.64711 253.64711 91055.237 91055.237 -873.04556 -873.04556 412000 -8924.4308 -8924.4308 -9055.4056 -9055.4056 253.37963 253.37963 91097.61 91097.61 750.466 750.466 Loop time of 39.1833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.884 hours/ns, 25.521 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.759 | 38.759 | 38.759 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27593 | 0.27593 | 0.27593 | 0.0 | 0.70 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573656 ave 573656 max 573656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573656 Ave neighs/atom = 143.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292605083158, Press = 2.05638523508293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -8924.4308 -8924.4308 -9055.4056 -9055.4056 253.37963 253.37963 91097.61 91097.61 750.466 750.466 413000 -8928.5191 -8928.5191 -9057.6256 -9057.6256 249.76519 249.76519 91064.866 91064.866 2147.147 2147.147 Loop time of 36.4079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.113 hours/ns, 27.467 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.015 | 36.015 | 36.015 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26383 | 0.26383 | 0.26383 | 0.0 | 0.72 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573570 ave 573570 max 573570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573570 Ave neighs/atom = 143.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.292379005776, Press = 2.0823143171574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -8928.5191 -8928.5191 -9057.6256 -9057.6256 249.76519 249.76519 91064.866 91064.866 2147.147 2147.147 414000 -8922.7081 -8922.7081 -9053.4961 -9053.4961 253.01823 253.01823 91057.022 91057.022 506.81982 506.81982 Loop time of 35.2833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.342 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.882 | 34.882 | 34.882 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27447 | 0.27447 | 0.27447 | 0.0 | 0.78 Other | | 0.02097 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573586 ave 573586 max 573586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573586 Ave neighs/atom = 143.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289276772438, Press = 2.11963623196008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -8922.7081 -8922.7081 -9053.4961 -9053.4961 253.01823 253.01823 91057.022 91057.022 506.81982 506.81982 415000 -8924.1761 -8924.1761 -9056.3714 -9056.3714 255.74072 255.74072 91149.157 91149.157 -2230.5202 -2230.5202 Loop time of 31.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.501 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.37 | 31.37 | 31.37 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069091 | 0.069091 | 0.069091 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26496 | 0.26496 | 0.26496 | 0.0 | 0.83 Other | | 0.04117 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573610 ave 573610 max 573610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573610 Ave neighs/atom = 143.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.287918404311, Press = 2.01875117239514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -8924.1761 -8924.1761 -9056.3714 -9056.3714 255.74072 255.74072 91149.157 91149.157 -2230.5202 -2230.5202 416000 -8925.0929 -8925.0929 -9057.7674 -9057.7674 256.66796 256.66796 91094.326 91094.326 1501.498 1501.498 Loop time of 35.763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.962 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.388 | 35.388 | 35.388 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068641 | 0.068641 | 0.068641 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28488 | 0.28488 | 0.28488 | 0.0 | 0.80 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573278 ave 573278 max 573278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573278 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291424953639, Press = 2.04868088963555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -8925.0929 -8925.0929 -9057.7674 -9057.7674 256.66796 256.66796 91094.326 91094.326 1501.498 1501.498 417000 -8922.6983 -8922.6983 -9052.115 -9052.115 250.36536 250.36536 91123.138 91123.138 -2281.238 -2281.238 Loop time of 38.093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.252 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.758 | 37.758 | 37.758 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06875 | 0.06875 | 0.06875 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 0.64 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573682 ave 573682 max 573682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573682 Ave neighs/atom = 143.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291842943239, Press = 2.02176388978551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -8922.6983 -8922.6983 -9052.115 -9052.115 250.36536 250.36536 91123.138 91123.138 -2281.238 -2281.238 418000 -8928.8474 -8928.8474 -9057.458 -9057.458 248.806 248.806 91119.751 91119.751 301.90485 301.90485 Loop time of 36.0089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.771 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.634 | 35.634 | 35.634 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068484 | 0.068484 | 0.068484 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26503 | 0.26503 | 0.26503 | 0.0 | 0.74 Other | | 0.04117 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573470 ave 573470 max 573470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573470 Ave neighs/atom = 143.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.292525130703, Press = 2.01276480639123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -8928.8474 -8928.8474 -9057.458 -9057.458 248.806 248.806 91119.751 91119.751 301.90485 301.90485 419000 -8924.4742 -8924.4742 -9055.9119 -9055.9119 254.27519 254.27519 91102.64 91102.64 -2748.4841 -2748.4841 Loop time of 36.5217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.145 hours/ns, 27.381 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.118 | 36.118 | 36.118 | 0.0 | 98.89 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 0.05 Comm | 0.069205 | 0.069205 | 0.069205 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.29522 | 0.29522 | 0.29522 | 0.0 | 0.81 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573840 ave 573840 max 573840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573840 Ave neighs/atom = 143.46 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289354671038, Press = 2.07711267486582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -8924.4742 -8924.4742 -9055.9119 -9055.9119 254.27519 254.27519 91102.64 91102.64 -2748.4841 -2748.4841 420000 -8926.8897 -8926.8897 -9057.5991 -9057.5991 252.86637 252.86637 91055.375 91055.375 2374.9388 2374.9388 Loop time of 36.4507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.125 hours/ns, 27.434 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.059 | 36.059 | 36.059 | 0.0 | 98.93 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.05 Comm | 0.089118 | 0.089118 | 0.089118 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24334 | 0.24334 | 0.24334 | 0.0 | 0.67 Other | | 0.04073 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573772 ave 573772 max 573772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573772 Ave neighs/atom = 143.443 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.289582847013, Press = 2.10623149962086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -8926.8897 -8926.8897 -9057.5991 -9057.5991 252.86637 252.86637 91055.375 91055.375 2374.9388 2374.9388 421000 -8921.8883 -8921.8883 -9054.7695 -9054.7695 257.06767 257.06767 91048.855 91048.855 -349.7351 -349.7351 Loop time of 37.1901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.889 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.834 | 36.834 | 36.834 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088914 | 0.088914 | 0.088914 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24548 | 0.24548 | 0.24548 | 0.0 | 0.66 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573914 ave 573914 max 573914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573914 Ave neighs/atom = 143.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.288149024103, Press = 2.06700506662529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -8921.8883 -8921.8883 -9054.7695 -9054.7695 257.06767 257.06767 91048.855 91048.855 -349.7351 -349.7351 422000 -8927.1076 -8927.1076 -9057.4971 -9057.4971 252.24738 252.24738 91075.88 91075.88 1506.1353 1506.1353 Loop time of 38.6288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.730 hours/ns, 25.887 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.234 | 38.234 | 38.234 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24502 | 0.24502 | 0.24502 | 0.0 | 0.63 Other | | 0.04122 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573746 ave 573746 max 573746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573746 Ave neighs/atom = 143.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.289986814643, Press = 2.06393430514259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -8927.1076 -8927.1076 -9057.4971 -9057.4971 252.24738 252.24738 91075.88 91075.88 1506.1353 1506.1353 423000 -8926.6232 -8926.6232 -9056.6283 -9056.6283 251.50362 251.50362 91104.938 91104.938 -203.44777 -203.44777 Loop time of 38.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.630 hours/ns, 26.130 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.795 | 37.795 | 37.795 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088763 | 0.088763 | 0.088763 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32439 | 0.32439 | 0.32439 | 0.0 | 0.85 Other | | 0.06118 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7247 ave 7247 max 7247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573512 ave 573512 max 573512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573512 Ave neighs/atom = 143.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.286780938478, Press = 2.10094788487204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -8926.6232 -8926.6232 -9056.6283 -9056.6283 251.50362 251.50362 91104.938 91104.938 -203.44777 -203.44777 424000 -8930.4417 -8930.4417 -9062.7753 -9062.7753 256.00826 256.00826 91058.281 91058.281 -346.09171 -346.09171 Loop time of 35.1012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.750 hours/ns, 28.489 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.827 | 34.827 | 34.827 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049032 | 0.049032 | 0.049032 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20464 | 0.20464 | 0.20464 | 0.0 | 0.58 Other | | 0.02084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573302 ave 573302 max 573302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573302 Ave neighs/atom = 143.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.284328219162, Press = 2.07264423805008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -8930.4417 -8930.4417 -9062.7753 -9062.7753 256.00826 256.00826 91058.281 91058.281 -346.09171 -346.09171 425000 -8926.8818 -8926.8818 -9056.7798 -9056.7798 251.29652 251.29652 91108.151 91108.151 1047.2489 1047.2489 Loop time of 36.5349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.149 hours/ns, 27.371 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.238 | 36.238 | 36.238 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048851 | 0.048851 | 0.048851 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22738 | 0.22738 | 0.22738 | 0.0 | 0.62 Other | | 0.021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573562 ave 573562 max 573562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573562 Ave neighs/atom = 143.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.281250191584, Press = 2.02066597451865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -8926.8818 -8926.8818 -9056.7798 -9056.7798 251.29652 251.29652 91108.151 91108.151 1047.2489 1047.2489 426000 -8928.5784 -8928.5784 -9057.8259 -9057.8259 250.0382 250.0382 91093.321 91093.321 -678.33521 -678.33521 Loop time of 38.5153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.699 hours/ns, 25.964 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38 | 38 | 38 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089147 | 0.089147 | 0.089147 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36547 | 0.36547 | 0.36547 | 0.0 | 0.95 Other | | 0.06088 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573936 ave 573936 max 573936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573936 Ave neighs/atom = 143.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27931797159, Press = 1.99567906665097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -8928.5784 -8928.5784 -9057.8259 -9057.8259 250.0382 250.0382 91093.321 91093.321 -678.33521 -678.33521 427000 -8926.9682 -8926.9682 -9056.4567 -9056.4567 250.50435 250.50435 91108.782 91108.782 1936.8782 1936.8782 Loop time of 37.2228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.340 hours/ns, 26.865 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.897 | 36.897 | 36.897 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078878 | 0.078878 | 0.078878 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22548 | 0.22548 | 0.22548 | 0.0 | 0.61 Other | | 0.02097 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573682 ave 573682 max 573682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573682 Ave neighs/atom = 143.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.280882347531, Press = 2.03478457381818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -8926.9682 -8926.9682 -9056.4567 -9056.4567 250.50435 250.50435 91108.782 91108.782 1936.8782 1936.8782 428000 -8924.7683 -8924.7683 -9056.3105 -9056.3105 254.4773 254.4773 91097.29 91097.29 848.96634 848.96634 Loop time of 35.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.648 | 34.648 | 34.648 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24581 | 0.24581 | 0.24581 | 0.0 | 0.70 Other | | 0.02105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573716 ave 573716 max 573716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573716 Ave neighs/atom = 143.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.279124645657, Press = 2.03827855555391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -8924.7683 -8924.7683 -9056.3105 -9056.3105 254.4773 254.4773 91097.29 91097.29 848.96634 848.96634 429000 -8927.5627 -8927.5627 -9057.2657 -9057.2657 250.91914 250.91914 91079.058 91079.058 745.36574 745.36574 Loop time of 36.7421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.206 hours/ns, 27.217 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.327 | 36.327 | 36.327 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26466 | 0.26466 | 0.26466 | 0.0 | 0.72 Other | | 0.04103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573568 ave 573568 max 573568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573568 Ave neighs/atom = 143.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.278763352975, Press = 1.96060475073636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -8927.5627 -8927.5627 -9057.2657 -9057.2657 250.91914 250.91914 91079.058 91079.058 745.36574 745.36574 430000 -8926.2181 -8926.2181 -9058.6384 -9058.6384 256.17596 256.17596 91185.059 91185.059 -711.25854 -711.25854 Loop time of 34.6181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.887 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.23 | 34.23 | 34.23 | 0.0 | 98.88 Neigh | 0.033883 | 0.033883 | 0.033883 | 0.0 | 0.10 Comm | 0.088978 | 0.088978 | 0.088978 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24416 | 0.24416 | 0.24416 | 0.0 | 0.71 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573284 ave 573284 max 573284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573284 Ave neighs/atom = 143.321 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.278786589851, Press = 1.9874202530331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -8926.2181 -8926.2181 -9058.6384 -9058.6384 256.17596 256.17596 91185.059 91185.059 -711.25854 -711.25854 431000 -8929.0033 -8929.0033 -9059.0931 -9059.0931 251.66746 251.66746 91226.769 91226.769 -2037.7667 -2037.7667 Loop time of 35.456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.204 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.142 | 35.142 | 35.142 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048582 | 0.048582 | 0.048582 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24403 | 0.24403 | 0.24403 | 0.0 | 0.69 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572892 ave 572892 max 572892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572892 Ave neighs/atom = 143.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.276576865589, Press = 1.93897431553987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -8929.0033 -8929.0033 -9059.0931 -9059.0931 251.66746 251.66746 91226.769 91226.769 -2037.7667 -2037.7667 432000 -8930.8271 -8930.8271 -9057.8165 -9057.8165 245.66959 245.66959 91192.153 91192.153 260.53184 260.53184 Loop time of 35.0233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.601 | 34.601 | 34.601 | 0.0 | 98.79 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 0.05 Comm | 0.059411 | 0.059411 | 0.059411 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30371 | 0.30371 | 0.30371 | 0.0 | 0.87 Other | | 0.04065 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573286 ave 573286 max 573286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573286 Ave neighs/atom = 143.321 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.274777470821, Press = 2.04112911437249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -8930.8271 -8930.8271 -9057.8165 -9057.8165 245.66959 245.66959 91192.153 91192.153 260.53184 260.53184 433000 -8926.5665 -8926.5665 -9057.2847 -9057.2847 252.88325 252.88325 91152.114 91152.114 2087.1588 2087.1588 Loop time of 41.8786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.633 hours/ns, 23.879 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.384 | 41.384 | 41.384 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28481 | 0.28481 | 0.28481 | 0.0 | 0.68 Other | | 0.08099 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572990 ave 572990 max 572990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572990 Ave neighs/atom = 143.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272593504257, Press = 2.06216304056708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -8926.5665 -8926.5665 -9057.2847 -9057.2847 252.88325 252.88325 91152.114 91152.114 2087.1588 2087.1588 434000 -8928.1652 -8928.1652 -9059.7329 -9059.7329 254.52658 254.52658 91162.701 91162.701 1837.5369 1837.5369 Loop time of 42.5801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.828 hours/ns, 23.485 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.12 | 42.12 | 42.12 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29003 | 0.29003 | 0.29003 | 0.0 | 0.68 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573300 ave 573300 max 573300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573300 Ave neighs/atom = 143.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270290460849, Press = 1.97404582094072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -8928.1652 -8928.1652 -9059.7329 -9059.7329 254.52658 254.52658 91162.701 91162.701 1837.5369 1837.5369 435000 -8926.6093 -8926.6093 -9056.5701 -9056.5701 251.41789 251.41789 91192.94 91192.94 858.35861 858.35861 Loop time of 42.6397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.844 hours/ns, 23.452 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.206 | 42.206 | 42.206 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068527 | 0.068527 | 0.068527 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 0.76 Other | | 0.0408 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573246 ave 573246 max 573246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573246 Ave neighs/atom = 143.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269947600243, Press = 1.97106253966446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -8926.6093 -8926.6093 -9056.5701 -9056.5701 251.41789 251.41789 91192.94 91192.94 858.35861 858.35861 436000 -8932.1377 -8932.1377 -9062.9813 -9062.9813 253.12588 253.12588 91226.374 91226.374 -3363.8878 -3363.8878 Loop time of 42.232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.739 | 41.739 | 41.739 | 0.0 | 98.83 Neigh | 0.078421 | 0.078421 | 0.078421 | 0.0 | 0.19 Comm | 0.089382 | 0.089382 | 0.089382 | 0.0 | 0.21 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.2844 | 0.2844 | 0.2844 | 0.0 | 0.67 Other | | 0.04068 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573140 ave 573140 max 573140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573140 Ave neighs/atom = 143.285 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269266370975, Press = 1.9278853905859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -8932.1377 -8932.1377 -9062.9813 -9062.9813 253.12588 253.12588 91226.374 91226.374 -3363.8878 -3363.8878 437000 -8925.7419 -8925.7419 -9056.5531 -9056.5531 253.063 253.063 91221.253 91221.253 -1536.4374 -1536.4374 Loop time of 37.377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.382 hours/ns, 26.754 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.065 | 37.065 | 37.065 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20327 | 0.20327 | 0.20327 | 0.0 | 0.54 Other | | 0.02066 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572626 ave 572626 max 572626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572626 Ave neighs/atom = 143.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269717051336, Press = 1.97078617857913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -8925.7419 -8925.7419 -9056.5531 -9056.5531 253.063 253.063 91221.253 91221.253 -1536.4374 -1536.4374 438000 -8932.1023 -8932.1023 -9061.3283 -9061.3283 249.99655 249.99655 91234.374 91234.374 -341.85267 -341.85267 Loop time of 36.9748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.045 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.501 | 36.501 | 36.501 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30397 | 0.30397 | 0.30397 | 0.0 | 0.82 Other | | 0.04101 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572762 ave 572762 max 572762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572762 Ave neighs/atom = 143.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.271984412425, Press = 1.98782293385892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -8932.1023 -8932.1023 -9061.3283 -9061.3283 249.99655 249.99655 91234.374 91234.374 -341.85267 -341.85267 439000 -8927.9436 -8927.9436 -9061.3351 -9061.3351 258.05488 258.05488 91215.866 91215.866 -1321.3778 -1321.3778 Loop time of 35.7677 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.958 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.436 | 35.436 | 35.436 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088181 | 0.088181 | 0.088181 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22268 | 0.22268 | 0.22268 | 0.0 | 0.62 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572862 ave 572862 max 572862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572862 Ave neighs/atom = 143.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.274884705844, Press = 1.9423945130368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -8927.9436 -8927.9436 -9061.3351 -9061.3351 258.05488 258.05488 91215.866 91215.866 -1321.3778 -1321.3778 440000 -8930.2754 -8930.2754 -9060.8515 -9060.8515 252.60835 252.60835 91314.435 91314.435 -40.01424 -40.01424 Loop time of 32.6596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.072 hours/ns, 30.619 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.311 | 32.311 | 32.311 | 0.0 | 98.93 Neigh | 0.01319 | 0.01319 | 0.01319 | 0.0 | 0.04 Comm | 0.048804 | 0.048804 | 0.048804 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26521 | 0.26521 | 0.26521 | 0.0 | 0.81 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572228 ave 572228 max 572228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572228 Ave neighs/atom = 143.057 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.275370287048, Press = 1.93994488402298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -8930.2754 -8930.2754 -9060.8515 -9060.8515 252.60835 252.60835 91314.435 91314.435 -40.01424 -40.01424 441000 -8933.9318 -8933.9318 -9064.3904 -9064.3904 252.38099 252.38099 91285.243 91285.243 1577.0565 1577.0565 Loop time of 34.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.598 hours/ns, 28.942 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.157 | 34.157 | 34.157 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22399 | 0.22399 | 0.22399 | 0.0 | 0.65 Other | | 0.04102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571996 ave 571996 max 571996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571996 Ave neighs/atom = 142.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27512157537, Press = 2.01327448304173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -8933.9318 -8933.9318 -9064.3904 -9064.3904 252.38099 252.38099 91285.243 91285.243 1577.0565 1577.0565 442000 -8932.4717 -8932.4717 -9064.3947 -9064.3947 255.21403 255.21403 91252.751 91252.751 1656.0496 1656.0496 Loop time of 31.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.694 hours/ns, 31.952 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.005 | 31.005 | 31.005 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048659 | 0.048659 | 0.048659 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20276 | 0.20276 | 0.20276 | 0.0 | 0.65 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572464 ave 572464 max 572464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572464 Ave neighs/atom = 143.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273649998815, Press = 1.95876323270415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -8932.4717 -8932.4717 -9064.3947 -9064.3947 255.21403 255.21403 91252.751 91252.751 1656.0496 1656.0496 443000 -8933.7931 -8933.7931 -9066.7814 -9066.7814 257.27501 257.27501 91250.662 91250.662 14.68455 14.68455 Loop time of 29.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.259 hours/ns, 33.632 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.441 | 29.441 | 29.441 | 0.0 | 99.01 Neigh | 0.019523 | 0.019523 | 0.019523 | 0.0 | 0.07 Comm | 0.049098 | 0.049098 | 0.049098 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.69 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572170 ave 572170 max 572170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572170 Ave neighs/atom = 143.042 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.27335664036, Press = 1.90769621551422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -8933.7931 -8933.7931 -9066.7814 -9066.7814 257.27501 257.27501 91250.662 91250.662 14.68455 14.68455 444000 -8937.5096 -8937.5096 -9065.7986 -9065.7986 248.18369 248.18369 91317.578 91317.578 -756.46814 -756.46814 Loop time of 31.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.777 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.153 | 31.153 | 31.153 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049417 | 0.049417 | 0.049417 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24572 | 0.24572 | 0.24572 | 0.0 | 0.78 Other | | 0.02063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572596 ave 572596 max 572596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572596 Ave neighs/atom = 143.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.276522284686, Press = 1.96252763242766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -8937.5096 -8937.5096 -9065.7986 -9065.7986 248.18369 248.18369 91317.578 91317.578 -756.46814 -756.46814 445000 -8932.9317 -8932.9317 -9065.2159 -9065.2159 255.9128 255.9128 91324.887 91324.887 -345.13547 -345.13547 Loop time of 32.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.970 hours/ns, 30.967 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.989 | 31.989 | 31.989 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068971 | 0.068971 | 0.068971 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21376 | 0.21376 | 0.21376 | 0.0 | 0.66 Other | | 0.02095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572270 ave 572270 max 572270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572270 Ave neighs/atom = 143.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.276775936382, Press = 1.95593081780324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -8932.9317 -8932.9317 -9065.2159 -9065.2159 255.9128 255.9128 91324.887 91324.887 -345.13547 -345.13547 446000 -8937.0917 -8937.0917 -9069.8247 -9069.8247 256.78087 256.78087 91365.128 91365.128 -1850.1267 -1850.1267 Loop time of 30.1989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.114 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.817 | 29.817 | 29.817 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088851 | 0.088851 | 0.088851 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27245 | 0.27245 | 0.27245 | 0.0 | 0.90 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572342 ave 572342 max 572342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572342 Ave neighs/atom = 143.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.278457415001, Press = 1.9233684055368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -8937.0917 -8937.0917 -9069.8247 -9069.8247 256.78087 256.78087 91365.128 91365.128 -1850.1267 -1850.1267 447000 -8937.3229 -8937.3229 -9067.7804 -9067.7804 252.37892 252.37892 91368.153 91368.153 -1623.1546 -1623.1546 Loop time of 28.1296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.071 ns/day, 7.814 hours/ns, 35.550 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.85 | 27.85 | 27.85 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07976 | 0.07976 | 0.07976 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17861 | 0.17861 | 0.17861 | 0.0 | 0.63 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572068 ave 572068 max 572068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572068 Ave neighs/atom = 143.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.280149909394, Press = 1.91524260569875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -8937.3229 -8937.3229 -9067.7804 -9067.7804 252.37892 252.37892 91368.153 91368.153 -1623.1546 -1623.1546 448000 -8943.4984 -8943.4984 -9070.9619 -9070.9619 246.58684 246.58684 91346.53 91346.53 1424.1504 1424.1504 Loop time of 36.928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.564 | 36.564 | 36.564 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22388 | 0.22388 | 0.22388 | 0.0 | 0.61 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571998 ave 571998 max 571998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571998 Ave neighs/atom = 143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.279350521834, Press = 1.9157019350095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -8943.4984 -8943.4984 -9070.9619 -9070.9619 246.58684 246.58684 91346.53 91346.53 1424.1504 1424.1504 449000 -8935.7559 -8935.7559 -9066.239 -9066.239 252.42838 252.42838 91465.906 91465.906 -1388.8513 -1388.8513 Loop time of 34.8124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.670 hours/ns, 28.725 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.501 | 34.501 | 34.501 | 0.0 | 99.11 Neigh | 0.038456 | 0.038456 | 0.038456 | 0.0 | 0.11 Comm | 0.088868 | 0.088868 | 0.088868 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.47 Other | | 0.02051 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572114 ave 572114 max 572114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572114 Ave neighs/atom = 143.029 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277598812653, Press = 1.93794932001625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -8935.7559 -8935.7559 -9066.239 -9066.239 252.42838 252.42838 91465.906 91465.906 -1388.8513 -1388.8513 450000 -8939.8616 -8939.8616 -9072.2 -9072.2 256.01755 256.01755 91511.34 91511.34 -2613.8985 -2613.8985 Loop time of 32.2534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.679 ns/day, 8.959 hours/ns, 31.004 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.933 | 31.933 | 31.933 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088681 | 0.088681 | 0.088681 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 0.63 Other | | 0.02891 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571404 ave 571404 max 571404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571404 Ave neighs/atom = 142.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.278183783409, Press = 1.87768462589827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -8939.8616 -8939.8616 -9072.2 -9072.2 256.01755 256.01755 91511.34 91511.34 -2613.8985 -2613.8985 451000 -8940.3756 -8940.3756 -9072.0507 -9072.0507 254.7345 254.7345 91452.453 91452.453 4984.1853 4984.1853 Loop time of 34.42 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.053 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.069 | 34.069 | 34.069 | 0.0 | 98.98 Neigh | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.11 Comm | 0.049277 | 0.049277 | 0.049277 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20328 | 0.20328 | 0.20328 | 0.0 | 0.59 Other | | 0.06052 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571310 ave 571310 max 571310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571310 Ave neighs/atom = 142.827 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.282782354337, Press = 1.91376239388946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -8940.3756 -8940.3756 -9072.0507 -9072.0507 254.7345 254.7345 91452.453 91452.453 4984.1853 4984.1853 452000 -8947.3443 -8947.3443 -9077.0079 -9077.0079 250.84288 250.84288 91640.558 91640.558 -2337.2948 -2337.2948 Loop time of 42.81 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.892 hours/ns, 23.359 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.327 | 42.327 | 42.327 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 0.62 Other | | 0.07086 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571690 ave 571690 max 571690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571690 Ave neighs/atom = 142.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.28192034772, Press = 1.84445087831368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -8947.3443 -8947.3443 -9077.0079 -9077.0079 250.84288 250.84288 91640.558 91640.558 -2337.2948 -2337.2948 453000 -8943.8496 -8943.8496 -9073.1556 -9073.1556 250.15115 250.15115 91576.652 91576.652 -3544.3758 -3544.3758 Loop time of 38.3047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.640 hours/ns, 26.106 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.961 | 37.961 | 37.961 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08878 | 0.08878 | 0.08878 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23444 | 0.23444 | 0.23444 | 0.0 | 0.61 Other | | 0.0208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570394 ave 570394 max 570394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570394 Ave neighs/atom = 142.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.284815486802, Press = 1.87876535378525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -8943.8496 -8943.8496 -9073.1556 -9073.1556 250.15115 250.15115 91576.652 91576.652 -3544.3758 -3544.3758 454000 -8944.1031 -8944.1031 -9076.8245 -9076.8245 256.75849 256.75849 91647.461 91647.461 1053.389 1053.389 Loop time of 36.2392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.066 hours/ns, 27.594 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.832 | 35.832 | 35.832 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28487 | 0.28487 | 0.28487 | 0.0 | 0.79 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570738 ave 570738 max 570738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570738 Ave neighs/atom = 142.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.286159147374, Press = 1.92238270553342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -8944.1031 -8944.1031 -9076.8245 -9076.8245 256.75849 256.75849 91647.461 91647.461 1053.389 1053.389 455000 -8949.5231 -8949.5231 -9078.8659 -9078.8659 250.22244 250.22244 91625.476 91625.476 1555.719 1555.719 Loop time of 36.4232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.372 ns/day, 10.118 hours/ns, 27.455 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.021 | 36.021 | 36.021 | 0.0 | 98.90 Neigh | 0.038344 | 0.038344 | 0.038344 | 0.0 | 0.11 Comm | 0.088695 | 0.088695 | 0.088695 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25414 | 0.25414 | 0.25414 | 0.0 | 0.70 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570760 ave 570760 max 570760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570760 Ave neighs/atom = 142.69 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.288892636873, Press = 1.90301081497853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -8949.5231 -8949.5231 -9078.8659 -9078.8659 250.22244 250.22244 91625.476 91625.476 1555.719 1555.719 456000 -8943.2359 -8943.2359 -9075.2684 -9075.2684 255.42574 255.42574 91663.867 91663.867 -3162.7142 -3162.7142 Loop time of 36.1828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.637 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.848 | 35.848 | 35.848 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069245 | 0.069245 | 0.069245 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24476 | 0.24476 | 0.24476 | 0.0 | 0.68 Other | | 0.02074 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570532 ave 570532 max 570532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570532 Ave neighs/atom = 142.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.290927943084, Press = 1.87021274669478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -8943.2359 -8943.2359 -9075.2684 -9075.2684 255.42574 255.42574 91663.867 91663.867 -3162.7142 -3162.7142 457000 -8948.3025 -8948.3025 -9077.301 -9077.301 249.55621 249.55621 91679.902 91679.902 -1203.3149 -1203.3149 Loop time of 37.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.324 hours/ns, 26.907 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.841 | 36.841 | 36.841 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088861 | 0.088861 | 0.088861 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21391 | 0.21391 | 0.21391 | 0.0 | 0.58 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570516 ave 570516 max 570516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570516 Ave neighs/atom = 142.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291703387535, Press = 1.87426446117215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -8948.3025 -8948.3025 -9077.301 -9077.301 249.55621 249.55621 91679.902 91679.902 -1203.3149 -1203.3149 458000 -8947.1848 -8947.1848 -9079.3032 -9079.3032 255.59206 255.59206 91661.219 91661.219 5523.1383 5523.1383 Loop time of 31.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.730 hours/ns, 31.817 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.02 | 31.02 | 31.02 | 0.0 | 98.70 Neigh | 0.015911 | 0.015911 | 0.015911 | 0.0 | 0.05 Comm | 0.068469 | 0.068469 | 0.068469 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30408 | 0.30408 | 0.30408 | 0.0 | 0.97 Other | | 0.02053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570532 ave 570532 max 570532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570532 Ave neighs/atom = 142.633 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295946224208, Press = 1.9339897653955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -8947.1848 -8947.1848 -9079.3032 -9079.3032 255.59206 255.59206 91661.219 91661.219 5523.1383 5523.1383 459000 -8951.6939 -8951.6939 -9082.5189 -9082.5189 253.08972 253.08972 91677.086 91677.086 1906.3974 1906.3974 Loop time of 34.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.679 hours/ns, 28.698 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.532 | 34.532 | 34.532 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088411 | 0.088411 | 0.088411 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20452 | 0.20452 | 0.20452 | 0.0 | 0.59 Other | | 0.02116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570536 ave 570536 max 570536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570536 Ave neighs/atom = 142.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.296443860367, Press = 1.89813249237674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -8951.6939 -8951.6939 -9082.5189 -9082.5189 253.08972 253.08972 91677.086 91677.086 1906.3974 1906.3974 460000 -8945.3281 -8945.3281 -9079.8708 -9079.8708 260.28186 260.28186 91675.133 91675.133 1527.6051 1527.6051 Loop time of 33.3922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.276 hours/ns, 29.947 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.045 | 33.045 | 33.045 | 0.0 | 98.96 Neigh | 0.015459 | 0.015459 | 0.015459 | 0.0 | 0.05 Comm | 0.068403 | 0.068403 | 0.068403 | 0.0 | 0.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.24305 | 0.24305 | 0.24305 | 0.0 | 0.73 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569746 ave 569746 max 569746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569746 Ave neighs/atom = 142.436 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.298776462472, Press = 1.931539759509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -8945.3281 -8945.3281 -9079.8708 -9079.8708 260.28186 260.28186 91675.133 91675.133 1527.6051 1527.6051 461000 -8953.0016 -8953.0016 -9084.0842 -9084.0842 253.58809 253.58809 91716.068 91716.068 -2455.4322 -2455.4322 Loop time of 31.7298 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.516 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.339 | 31.339 | 31.339 | 0.0 | 98.77 Neigh | 0.038494 | 0.038494 | 0.038494 | 0.0 | 0.12 Comm | 0.048676 | 0.048676 | 0.048676 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28275 | 0.28275 | 0.28275 | 0.0 | 0.89 Other | | 0.02048 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7225 ave 7225 max 7225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569772 ave 569772 max 569772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569772 Ave neighs/atom = 142.443 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.301214757252, Press = 1.79484885235169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -8953.0016 -8953.0016 -9084.0842 -9084.0842 253.58809 253.58809 91716.068 91716.068 -2455.4322 -2455.4322 462000 -8955.0106 -8955.0106 -9086.4671 -9086.4671 254.31147 254.31147 91729.557 91729.557 -95.053328 -95.053328 Loop time of 29.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.951 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.16 | 29.16 | 29.16 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069059 | 0.069059 | 0.069059 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18427 | 0.18427 | 0.18427 | 0.0 | 0.63 Other | | 0.04091 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569914 ave 569914 max 569914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569914 Ave neighs/atom = 142.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299278647071, Press = 1.87628979327437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -8955.0106 -8955.0106 -9086.4671 -9086.4671 254.31147 254.31147 91729.557 91729.557 -95.053328 -95.053328 463000 -8948.9531 -8948.9531 -9082.6455 -9082.6455 258.63691 258.63691 91725.859 91725.859 521.57128 521.57128 Loop time of 33.2356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.088 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.799 | 32.799 | 32.799 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28503 | 0.28503 | 0.28503 | 0.0 | 0.86 Other | | 0.04398 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570062 ave 570062 max 570062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570062 Ave neighs/atom = 142.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.302141877492, Press = 1.90992351328365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -8948.9531 -8948.9531 -9082.6455 -9082.6455 258.63691 258.63691 91725.859 91725.859 521.57128 521.57128 464000 -8955.8101 -8955.8101 -9084.0845 -9084.0845 248.15558 248.15558 91796.245 91796.245 -882.20812 -882.20812 Loop time of 35.4522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.207 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.157 | 35.157 | 35.157 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048579 | 0.048579 | 0.048579 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22562 | 0.22562 | 0.22562 | 0.0 | 0.64 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570228 ave 570228 max 570228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570228 Ave neighs/atom = 142.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.30255254802, Press = 1.87076890551966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -8955.8101 -8955.8101 -9084.0845 -9084.0845 248.15558 248.15558 91796.245 91796.245 -882.20812 -882.20812 465000 -8954.3174 -8954.3174 -9087.0911 -9087.0911 256.85967 256.85967 91728.682 91728.682 1595.4355 1595.4355 Loop time of 45.0088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.502 hours/ns, 22.218 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.566 | 44.566 | 44.566 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090852 | 0.090852 | 0.090852 | 0.0 | 0.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.31129 | 0.31129 | 0.31129 | 0.0 | 0.69 Other | | 0.04102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569354 ave 569354 max 569354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569354 Ave neighs/atom = 142.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.301732378048, Press = 1.90316117423374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -8954.3174 -8954.3174 -9087.0911 -9087.0911 256.85967 256.85967 91728.682 91728.682 1595.4355 1595.4355 466000 -8953.7581 -8953.7581 -9085.6551 -9085.6551 255.16365 255.16365 91823.015 91823.015 1080.1309 1080.1309 Loop time of 44.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.437 hours/ns, 22.334 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.372 | 44.372 | 44.372 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 0.54 Other | | 0.05053 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569892 ave 569892 max 569892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569892 Ave neighs/atom = 142.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.299774662679, Press = 1.85530929248267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -8953.7581 -8953.7581 -9085.6551 -9085.6551 255.16365 255.16365 91823.015 91823.015 1080.1309 1080.1309 467000 -8955.8536 -8955.8536 -9087.9986 -9087.9986 255.6434 255.6434 91768.864 91768.864 -2119.7378 -2119.7378 Loop time of 44.8606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.461 hours/ns, 22.291 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.259 | 44.259 | 44.259 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067825 | 0.067825 | 0.067825 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48129 | 0.48129 | 0.48129 | 0.0 | 1.07 Other | | 0.05254 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569424 ave 569424 max 569424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569424 Ave neighs/atom = 142.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.299160989553, Press = 1.88182362422822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -8955.8536 -8955.8536 -9087.9986 -9087.9986 255.6434 255.6434 91768.864 91768.864 -2119.7378 -2119.7378 468000 -8951.4715 -8951.4715 -9082.9679 -9082.9679 254.3887 254.3887 91764.451 91764.451 -769.04831 -769.04831 Loop time of 44.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.311 hours/ns, 22.563 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.854 | 43.854 | 43.854 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04902 | 0.04902 | 0.04902 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39701 | 0.39701 | 0.39701 | 0.0 | 0.90 Other | | 0.02061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569788 ave 569788 max 569788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569788 Ave neighs/atom = 142.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299551134401, Press = 1.80930462573414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -8951.4715 -8951.4715 -9082.9679 -9082.9679 254.3887 254.3887 91764.451 91764.451 -769.04831 -769.04831 469000 -8958.9666 -8958.9666 -9090.7405 -9090.7405 254.92569 254.92569 91738.403 91738.403 1682.0336 1682.0336 Loop time of 41.8126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.615 hours/ns, 23.916 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.384 | 41.384 | 41.384 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09387 | 0.09387 | 0.09387 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31399 | 0.31399 | 0.31399 | 0.0 | 0.75 Other | | 0.02059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569908 ave 569908 max 569908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569908 Ave neighs/atom = 142.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.301724807098, Press = 1.87640968989712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -8958.9666 -8958.9666 -9090.7405 -9090.7405 254.92569 254.92569 91738.403 91738.403 1682.0336 1682.0336 470000 -8964.0073 -8964.0073 -9092.6314 -9092.6314 248.83207 248.83207 91743.228 91743.228 2858.6076 2858.6076 Loop time of 41.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.655 hours/ns, 23.833 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.502 | 41.502 | 41.502 | 0.0 | 98.91 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.04 Comm | 0.087709 | 0.087709 | 0.087709 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2899 | 0.2899 | 0.2899 | 0.0 | 0.69 Other | | 0.06039 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569654 ave 569654 max 569654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569654 Ave neighs/atom = 142.413 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.298550215309, Press = 1.84560311983633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -8964.0073 -8964.0073 -9092.6314 -9092.6314 248.83207 248.83207 91743.228 91743.228 2858.6076 2858.6076 471000 -8960.4229 -8960.4229 -9093.0287 -9093.0287 256.53482 256.53482 91761.093 91761.093 2420.4048 2420.4048 Loop time of 43.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.967 hours/ns, 23.211 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.647 | 42.647 | 42.647 | 0.0 | 98.99 Neigh | 0.036058 | 0.036058 | 0.036058 | 0.0 | 0.08 Comm | 0.067404 | 0.067404 | 0.067404 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3121 | 0.3121 | 0.3121 | 0.0 | 0.72 Other | | 0.02033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569252 ave 569252 max 569252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569252 Ave neighs/atom = 142.313 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.296972024666, Press = 1.83545049589247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -8960.4229 -8960.4229 -9093.0287 -9093.0287 256.53482 256.53482 91761.093 91761.093 2420.4048 2420.4048 472000 -8963.8112 -8963.8112 -9094.9969 -9094.9969 253.78764 253.78764 91847.848 91847.848 -484.2945 -484.2945 Loop time of 46.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.914 hours/ns, 21.510 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.911 | 45.911 | 45.911 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43132 | 0.43132 | 0.43132 | 0.0 | 0.93 Other | | 0.04038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569870 ave 569870 max 569870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569870 Ave neighs/atom = 142.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.294762858166, Press = 1.79843170232406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -8963.8112 -8963.8112 -9094.9969 -9094.9969 253.78764 253.78764 91847.848 91847.848 -484.2945 -484.2945 473000 -8961.0805 -8961.0805 -9094.638 -9094.638 258.37586 258.37586 91915.145 91915.145 -1857.0024 -1857.0024 Loop time of 42.6756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.433 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.232 | 42.232 | 42.232 | 0.0 | 98.96 Neigh | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.09 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 0.65 Other | | 0.02006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569374 ave 569374 max 569374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569374 Ave neighs/atom = 142.344 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.291692305051, Press = 1.81419527711503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -8961.0805 -8961.0805 -9094.638 -9094.638 258.37586 258.37586 91915.145 91915.145 -1857.0024 -1857.0024 474000 -8965.5244 -8965.5244 -9093.3128 -9093.3128 247.21535 247.21535 91932.823 91932.823 -1003.9627 -1003.9627 Loop time of 42.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.791 hours/ns, 23.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.102 | 42.102 | 42.102 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046105 | 0.046105 | 0.046105 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27881 | 0.27881 | 0.27881 | 0.0 | 0.66 Other | | 0.01992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569044 ave 569044 max 569044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569044 Ave neighs/atom = 142.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.290863899076, Press = 1.82689715208675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -8965.5244 -8965.5244 -9093.3128 -9093.3128 247.21535 247.21535 91932.823 91932.823 -1003.9627 -1003.9627 475000 -8965.4558 -8965.4558 -9095.7656 -9095.7656 252.09309 252.09309 91950.316 91950.316 25.884464 25.884464 Loop time of 42.6806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.856 hours/ns, 23.430 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.169 | 42.169 | 42.169 | 0.0 | 98.80 Neigh | 0.035982 | 0.035982 | 0.035982 | 0.0 | 0.08 Comm | 0.11645 | 0.11645 | 0.11645 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29903 | 0.29903 | 0.29903 | 0.0 | 0.70 Other | | 0.06 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568730 ave 568730 max 568730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568730 Ave neighs/atom = 142.183 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.291133120521, Press = 1.87055126346984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -8965.4558 -8965.4558 -9095.7656 -9095.7656 252.09309 252.09309 91950.316 91950.316 25.884464 25.884464 476000 -8964.0594 -8964.0594 -9095.8418 -9095.8418 254.94212 254.94212 92025.057 92025.057 -715.98138 -715.98138 Loop time of 44.1034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.675 | 43.675 | 43.675 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30082 | 0.30082 | 0.30082 | 0.0 | 0.68 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568762 ave 568762 max 568762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568762 Ave neighs/atom = 142.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.287404711805, Press = 1.75529039568295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -8964.0594 -8964.0594 -9095.8418 -9095.8418 254.94212 254.94212 92025.057 92025.057 -715.98138 -715.98138 477000 -8966.6239 -8966.6239 -9096.5721 -9096.5721 251.39371 251.39371 91970.459 91970.459 409.28573 409.28573 Loop time of 51.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.365 hours/ns, 19.337 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.199 | 51.199 | 51.199 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086387 | 0.086387 | 0.086387 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36972 | 0.36972 | 0.36972 | 0.0 | 0.71 Other | | 0.06024 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568098 ave 568098 max 568098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568098 Ave neighs/atom = 142.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.285465979397, Press = 1.84741103399645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -8966.6239 -8966.6239 -9096.5721 -9096.5721 251.39371 251.39371 91970.459 91970.459 409.28573 409.28573 478000 -8962.7459 -8962.7459 -9091.3811 -9091.3811 248.85357 248.85357 91981.829 91981.829 301.63176 301.63176 Loop time of 50.2631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.962 hours/ns, 19.895 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.81 | 49.81 | 49.81 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066587 | 0.066587 | 0.066587 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30605 | 0.30605 | 0.30605 | 0.0 | 0.61 Other | | 0.08065 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568526 ave 568526 max 568526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568526 Ave neighs/atom = 142.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283259738899, Press = 1.80103381994238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -8962.7459 -8962.7459 -9091.3811 -9091.3811 248.85357 248.85357 91981.829 91981.829 301.63176 301.63176 479000 -8968.5421 -8968.5421 -9099.0094 -9099.0094 252.39789 252.39789 91967.503 91967.503 275.75231 275.75231 Loop time of 48.2529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.404 hours/ns, 20.724 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.708 | 47.708 | 47.708 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3981 | 0.3981 | 0.3981 | 0.0 | 0.83 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568432 ave 568432 max 568432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568432 Ave neighs/atom = 142.108 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.280817744249, Press = 1.83424982670163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -8968.5421 -8968.5421 -9099.0094 -9099.0094 252.39789 252.39789 91967.503 91967.503 275.75231 275.75231 480000 -8966.9652 -8966.9652 -9097.7455 -9097.7455 253.00325 253.00325 91951.558 91951.558 -697.92537 -697.92537 Loop time of 48.3458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.429 hours/ns, 20.684 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.901 | 47.901 | 47.901 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29845 | 0.29845 | 0.29845 | 0.0 | 0.62 Other | | 0.0403 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568520 ave 568520 max 568520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568520 Ave neighs/atom = 142.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.280163954256, Press = 1.77141991358307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -8966.9652 -8966.9652 -9097.7455 -9097.7455 253.00325 253.00325 91951.558 91951.558 -697.92537 -697.92537 481000 -8971.4225 -8971.4225 -9098.3138 -9098.3138 245.4798 245.4798 91936.185 91936.185 1503.964 1503.964 Loop time of 48.9124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.587 hours/ns, 20.445 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.394 | 48.394 | 48.394 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37189 | 0.37189 | 0.37189 | 0.0 | 0.76 Other | | 0.04001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568632 ave 568632 max 568632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568632 Ave neighs/atom = 142.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277794303062, Press = 1.81118789519464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -8971.4225 -8971.4225 -9098.3138 -9098.3138 245.4798 245.4798 91936.185 91936.185 1503.964 1503.964 482000 -8963.4088 -8963.4088 -9095.2785 -9095.2785 255.11081 255.11081 92011.885 92011.885 1295.8592 1295.8592 Loop time of 47.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.147 hours/ns, 21.128 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.787 | 46.787 | 46.787 | 0.0 | 98.85 Neigh | 0.0364 | 0.0364 | 0.0364 | 0.0 | 0.08 Comm | 0.086503 | 0.086503 | 0.086503 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38028 | 0.38028 | 0.38028 | 0.0 | 0.80 Other | | 0.04004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568154 ave 568154 max 568154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568154 Ave neighs/atom = 142.038 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.276068846463, Press = 1.79313091005296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -8963.4088 -8963.4088 -9095.2785 -9095.2785 255.11081 255.11081 92011.885 92011.885 1295.8592 1295.8592 483000 -8968.0302 -8968.0302 -9097.3019 -9097.3019 250.08495 250.08495 91990.278 91990.278 1519.1977 1519.1977 Loop time of 48.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.343 hours/ns, 20.818 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.532 | 47.532 | 47.532 | 0.0 | 98.95 Neigh | 0.037701 | 0.037701 | 0.037701 | 0.0 | 0.08 Comm | 0.16716 | 0.16716 | 0.16716 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25882 | 0.25882 | 0.25882 | 0.0 | 0.54 Other | | 0.04013 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567836 ave 567836 max 567836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567836 Ave neighs/atom = 141.959 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.273122261526, Press = 1.80941479657232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -8968.0302 -8968.0302 -9097.3019 -9097.3019 250.08495 250.08495 91990.278 91990.278 1519.1977 1519.1977 484000 -8968.2249 -8968.2249 -9096.5649 -9096.5649 248.28246 248.28246 92020.432 92020.432 -2393.1458 -2393.1458 Loop time of 42.3835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.773 hours/ns, 23.594 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.967 | 41.967 | 41.967 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086386 | 0.086386 | 0.086386 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28949 | 0.28949 | 0.28949 | 0.0 | 0.68 Other | | 0.04032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568398 ave 568398 max 568398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568398 Ave neighs/atom = 142.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.271413816671, Press = 1.79292347453077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -8968.2249 -8968.2249 -9096.5649 -9096.5649 248.28246 248.28246 92020.432 92020.432 -2393.1458 -2393.1458 485000 -8963.6199 -8963.6199 -9096.4745 -9096.4745 257.01612 257.01612 92032.642 92032.642 1010.408 1010.408 Loop time of 44.284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.301 hours/ns, 22.581 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.737 | 43.737 | 43.737 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086968 | 0.086968 | 0.086968 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4192 | 0.4192 | 0.4192 | 0.0 | 0.95 Other | | 0.04036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568296 ave 568296 max 568296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568296 Ave neighs/atom = 142.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269279592516, Press = 1.74415693984912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -8963.6199 -8963.6199 -9096.4745 -9096.4745 257.01612 257.01612 92032.642 92032.642 1010.408 1010.408 486000 -8970.429 -8970.429 -9099.3399 -9099.3399 249.38703 249.38703 92101.383 92101.383 349.91058 349.91058 Loop time of 43.1662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.991 hours/ns, 23.166 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.739 | 42.739 | 42.739 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28012 | 0.28012 | 0.28012 | 0.0 | 0.65 Other | | 0.04017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568130 ave 568130 max 568130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568130 Ave neighs/atom = 142.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.26940270607, Press = 1.77380204217823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -8970.429 -8970.429 -9099.3399 -9099.3399 249.38703 249.38703 92101.383 92101.383 349.91058 349.91058 487000 -8968.6372 -8968.6372 -9099.2191 -9099.2191 252.61947 252.61947 92055.761 92055.761 -1023.3329 -1023.3329 Loop time of 35.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.403 ns/day, 9.988 hours/ns, 27.812 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.564 | 35.564 | 35.564 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1177 | 0.1177 | 0.1177 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25454 | 0.25454 | 0.25454 | 0.0 | 0.71 Other | | 0.02014 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567964 ave 567964 max 567964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567964 Ave neighs/atom = 141.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269430940784, Press = 1.7283239670685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -8968.6372 -8968.6372 -9099.2191 -9099.2191 252.61947 252.61947 92055.761 92055.761 -1023.3329 -1023.3329 488000 -8966.4246 -8966.4246 -9098.7489 -9098.7489 255.99027 255.99027 91986.068 91986.068 -613.91064 -613.91064 Loop time of 40.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.339 hours/ns, 24.498 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.354 | 40.354 | 40.354 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27896 | 0.27896 | 0.27896 | 0.0 | 0.68 Other | | 0.06013 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567708 ave 567708 max 567708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567708 Ave neighs/atom = 141.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267980307568, Press = 1.76794525812936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -8966.4246 -8966.4246 -9098.7489 -9098.7489 255.99027 255.99027 91986.068 91986.068 -613.91064 -613.91064 489000 -8973.2304 -8973.2304 -9100.4803 -9100.4803 246.17361 246.17361 92028.257 92028.257 1402.8783 1402.8783 Loop time of 38.881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.800 hours/ns, 25.719 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.403 | 38.403 | 38.403 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086863 | 0.086863 | 0.086863 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35048 | 0.35048 | 0.35048 | 0.0 | 0.90 Other | | 0.04045 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568474 ave 568474 max 568474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568474 Ave neighs/atom = 142.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264963938573, Press = 1.75676120462121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -8973.2304 -8973.2304 -9100.4803 -9100.4803 246.17361 246.17361 92028.257 92028.257 1402.8783 1402.8783 490000 -8968.7274 -8968.7274 -9099.7047 -9099.7047 253.3844 253.3844 92061.287 92061.287 -855.85561 -855.85561 Loop time of 35.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.928 hours/ns, 27.979 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.418 | 35.418 | 35.418 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066609 | 0.066609 | 0.066609 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21599 | 0.21599 | 0.21599 | 0.0 | 0.60 Other | | 0.04034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568080 ave 568080 max 568080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568080 Ave neighs/atom = 142.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264135408328, Press = 1.77937867989559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -8968.7274 -8968.7274 -9099.7047 -9099.7047 253.3844 253.3844 92061.287 92061.287 -855.85561 -855.85561 491000 -8971.102 -8971.102 -9101.3255 -9101.3255 251.92634 251.92634 92075.477 92075.477 2380.3369 2380.3369 Loop time of 35.3947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.253 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.034 | 35.034 | 35.034 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27939 | 0.27939 | 0.27939 | 0.0 | 0.79 Other | | 0.01998 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567774 ave 567774 max 567774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567774 Ave neighs/atom = 141.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262501740069, Press = 1.85602648291869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -8971.102 -8971.102 -9101.3255 -9101.3255 251.92634 251.92634 92075.477 92075.477 2380.3369 2380.3369 492000 -8966.6171 -8966.6171 -9100.7535 -9100.7535 259.49596 259.49596 92162.301 92162.301 -2904.1225 -2904.1225 Loop time of 32.4585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.016 hours/ns, 30.809 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.111 | 32.111 | 32.111 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086982 | 0.086982 | 0.086982 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2403 | 0.2403 | 0.2403 | 0.0 | 0.74 Other | | 0.02034 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567772 ave 567772 max 567772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567772 Ave neighs/atom = 141.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265148545856, Press = 1.73329529249502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -8966.6171 -8966.6171 -9100.7535 -9100.7535 259.49596 259.49596 92162.301 92162.301 -2904.1225 -2904.1225 493000 -8968.2108 -8968.2108 -9101.3034 -9101.3034 257.47664 257.47664 92195.147 92195.147 -1664.4051 -1664.4051 Loop time of 33.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.835 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.187 | 33.187 | 33.187 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067831 | 0.067831 | 0.067831 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24193 | 0.24193 | 0.24193 | 0.0 | 0.72 Other | | 0.0208 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567262 ave 567262 max 567262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567262 Ave neighs/atom = 141.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264511558819, Press = 1.74649052735786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -8968.2108 -8968.2108 -9101.3034 -9101.3034 257.47664 257.47664 92195.147 92195.147 -1664.4051 -1664.4051 494000 -8973.4437 -8973.4437 -9103.554 -9103.554 251.70737 251.70737 92152.399 92152.399 1802.274 1802.274 Loop time of 30.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.505 hours/ns, 32.660 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.28 | 30.28 | 30.28 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066865 | 0.066865 | 0.066865 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24021 | 0.24021 | 0.24021 | 0.0 | 0.78 Other | | 0.03184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567106 ave 567106 max 567106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567106 Ave neighs/atom = 141.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263392300574, Press = 1.7681826596495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -8973.4437 -8973.4437 -9103.554 -9103.554 251.70737 251.70737 92152.399 92152.399 1802.274 1802.274 495000 -8968.0435 -8968.0435 -9097.8384 -9097.8384 251.09696 251.09696 92082.789 92082.789 889.80739 889.80739 Loop time of 30.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.831 ns/day, 8.477 hours/ns, 32.770 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.248 | 30.248 | 30.248 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087771 | 0.087771 | 0.087771 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.52 Other | | 0.02036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567182 ave 567182 max 567182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567182 Ave neighs/atom = 141.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.261790125701, Press = 1.78512585064795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -8968.0435 -8968.0435 -9097.8384 -9097.8384 251.09696 251.09696 92082.789 92082.789 889.80739 889.80739 496000 -8973.1597 -8973.1597 -9102.7041 -9102.7041 250.61234 250.61234 92118.604 92118.604 -1369.1261 -1369.1261 Loop time of 31.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.859 hours/ns, 31.356 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.524 | 31.524 | 31.524 | 0.0 | 98.85 Neigh | 0.018788 | 0.018788 | 0.018788 | 0.0 | 0.06 Comm | 0.087559 | 0.087559 | 0.087559 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22072 | 0.22072 | 0.22072 | 0.0 | 0.69 Other | | 0.04032 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567554 ave 567554 max 567554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567554 Ave neighs/atom = 141.888 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263440668625, Press = 1.75245534249872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -8973.1597 -8973.1597 -9102.7041 -9102.7041 250.61234 250.61234 92118.604 92118.604 -1369.1261 -1369.1261 497000 -8966.2526 -8966.2526 -9098.8482 -9098.8482 256.51517 256.51517 92079.016 92079.016 1943.6648 1943.6648 Loop time of 30.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.336 hours/ns, 33.323 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.555 | 29.555 | 29.555 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30619 | 0.30619 | 0.30619 | 0.0 | 1.02 Other | | 0.04066 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567526 ave 567526 max 567526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567526 Ave neighs/atom = 141.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265756831079, Press = 1.76607976606453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -8966.2526 -8966.2526 -9098.8482 -9098.8482 256.51517 256.51517 92079.016 92079.016 1943.6648 1943.6648 498000 -8971.9714 -8971.9714 -9103.4749 -9103.4749 254.40251 254.40251 92111.874 92111.874 -2332.7756 -2332.7756 Loop time of 27.3808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.606 hours/ns, 36.522 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.113 | 27.113 | 27.113 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067522 | 0.067522 | 0.067522 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.66 Other | | 0.02024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567968 ave 567968 max 567968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567968 Ave neighs/atom = 141.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.268116699683, Press = 1.73425017506295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -8971.9714 -8971.9714 -9103.4749 -9103.4749 254.40251 254.40251 92111.874 92111.874 -2332.7756 -2332.7756 499000 -8973.1307 -8973.1307 -9102.0759 -9102.0759 249.4533 249.4533 92111.612 92111.612 -826.09845 -826.09845 Loop time of 28.157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.069 ns/day, 7.821 hours/ns, 35.515 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.848 | 27.848 | 27.848 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047599 | 0.047599 | 0.047599 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20125 | 0.20125 | 0.20125 | 0.0 | 0.71 Other | | 0.06052 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567548 ave 567548 max 567548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567548 Ave neighs/atom = 141.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.268702691238, Press = 1.73387127575466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -8973.1307 -8973.1307 -9102.0759 -9102.0759 249.4533 249.4533 92111.612 92111.612 -826.09845 -826.09845 500000 -8973.6414 -8973.6414 -9104.3894 -9104.3894 252.94081 252.94081 92122.062 92122.062 1602.9292 1602.9292 Loop time of 31.8329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.414 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.522 | 31.522 | 31.522 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067557 | 0.067557 | 0.067557 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22269 | 0.22269 | 0.22269 | 0.0 | 0.70 Other | | 0.021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567538 ave 567538 max 567538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567538 Ave neighs/atom = 141.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.268742899612, Press = 1.72802653788487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -8973.6414 -8973.6414 -9104.3894 -9104.3894 252.94081 252.94081 92122.062 92122.062 1602.9292 1602.9292 501000 -8968.0538 -8968.0538 -9100.1744 -9100.1744 255.59615 255.59615 92060.277 92060.277 944.83707 944.83707 Loop time of 37.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.488 hours/ns, 26.486 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.397 | 37.397 | 37.397 | 0.0 | 99.05 Neigh | 0.017215 | 0.017215 | 0.017215 | 0.0 | 0.05 Comm | 0.078186 | 0.078186 | 0.078186 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2223 | 0.2223 | 0.2223 | 0.0 | 0.59 Other | | 0.0404 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568266 ave 568266 max 568266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568266 Ave neighs/atom = 142.066 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269087239898, Press = 1.75604766666457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -8968.0538 -8968.0538 -9100.1744 -9100.1744 255.59615 255.59615 92060.277 92060.277 944.83707 944.83707 502000 -8972.7032 -8972.7032 -9101.6598 -9101.6598 249.47534 249.47534 92172.582 92172.582 -1037.103 -1037.103 Loop time of 38.8373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.748 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.427 | 38.427 | 38.427 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087429 | 0.087429 | 0.087429 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28177 | 0.28177 | 0.28177 | 0.0 | 0.73 Other | | 0.04064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568032 ave 568032 max 568032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568032 Ave neighs/atom = 142.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.27172914809, Press = 1.72418877775118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -8972.7032 -8972.7032 -9101.6598 -9101.6598 249.47534 249.47534 92172.582 92172.582 -1037.103 -1037.103 503000 -8973.3755 -8973.3755 -9103.0511 -9103.0511 250.86627 250.86627 92121.03 92121.03 -1385.9941 -1385.9941 Loop time of 38.3357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.649 hours/ns, 26.085 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.006 | 38.006 | 38.006 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.20194 | 0.20194 | 0.20194 | 0.0 | 0.53 Other | | 0.02028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567192 ave 567192 max 567192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567192 Ave neighs/atom = 141.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.270841330521, Press = 1.75881448087184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -8973.3755 -8973.3755 -9103.0511 -9103.0511 250.86627 250.86627 92121.03 92121.03 -1385.9941 -1385.9941 504000 -8972.8999 -8972.8999 -9102.9592 -9102.9592 251.60853 251.60853 92198.269 92198.269 -383.43359 -383.43359 Loop time of 34.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.678 hours/ns, 28.702 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.489 | 34.489 | 34.489 | 0.0 | 98.99 Neigh | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.11 Comm | 0.088291 | 0.088291 | 0.088291 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.58 Other | | 0.02062 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567910 ave 567910 max 567910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567910 Ave neighs/atom = 141.977 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269011814616, Press = 1.71458140247879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -8972.8999 -8972.8999 -9102.9592 -9102.9592 251.60853 251.60853 92198.269 92198.269 -383.43359 -383.43359 505000 -8978.864 -8978.864 -9108.3915 -9108.3915 250.5797 250.5797 92223.073 92223.073 -3126.4308 -3126.4308 Loop time of 35.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.827 hours/ns, 28.268 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.945 | 34.945 | 34.945 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30238 | 0.30238 | 0.30238 | 0.0 | 0.85 Other | | 0.02037 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567352 ave 567352 max 567352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567352 Ave neighs/atom = 141.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.267675250533, Press = 1.75118290927138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -8978.864 -8978.864 -9108.3915 -9108.3915 250.5797 250.5797 92223.073 92223.073 -3126.4308 -3126.4308 506000 -8972.3218 -8972.3218 -9101.8994 -9101.8994 250.67648 250.67648 92160.737 92160.737 -1192.7142 -1192.7142 Loop time of 35.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.766 hours/ns, 28.443 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.744 | 34.744 | 34.744 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26629 | 0.26629 | 0.26629 | 0.0 | 0.76 Other | | 0.0405 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566912 ave 566912 max 566912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566912 Ave neighs/atom = 141.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264834842703, Press = 1.72754768578798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -8972.3218 -8972.3218 -9101.8994 -9101.8994 250.67648 250.67648 92160.737 92160.737 -1192.7142 -1192.7142 507000 -8975.7884 -8975.7884 -9107.0724 -9107.0724 253.97785 253.97785 92263.203 92263.203 -2719.2974 -2719.2974 Loop time of 37.4195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.394 hours/ns, 26.724 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.048 | 37.048 | 37.048 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047871 | 0.047871 | 0.047871 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30263 | 0.30263 | 0.30263 | 0.0 | 0.81 Other | | 0.02057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567284 ave 567284 max 567284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567284 Ave neighs/atom = 141.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265094464242, Press = 1.69010269712096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -8975.7884 -8975.7884 -9107.0724 -9107.0724 253.97785 253.97785 92263.203 92263.203 -2719.2974 -2719.2974 508000 -8973.2693 -8973.2693 -9104.0636 -9104.0636 253.03039 253.03039 92141.244 92141.244 -236.72517 -236.72517 Loop time of 33.6237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.340 hours/ns, 29.741 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.276 | 33.276 | 33.276 | 0.0 | 98.97 Neigh | 0.016752 | 0.016752 | 0.016752 | 0.0 | 0.05 Comm | 0.047829 | 0.047829 | 0.047829 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26225 | 0.26225 | 0.26225 | 0.0 | 0.78 Other | | 0.02056 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567160 ave 567160 max 567160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567160 Ave neighs/atom = 141.79 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263707256751, Press = 1.76359387840419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -8973.2693 -8973.2693 -9104.0636 -9104.0636 253.03039 253.03039 92141.244 92141.244 -236.72517 -236.72517 509000 -8977.1767 -8977.1767 -9106.1404 -9106.1404 249.48921 249.48921 92272.256 92272.256 -1981.3091 -1981.3091 Loop time of 36.6129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.170 hours/ns, 27.313 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.146 | 36.146 | 36.146 | 0.0 | 98.73 Neigh | 0.035114 | 0.035114 | 0.035114 | 0.0 | 0.10 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28318 | 0.28318 | 0.28318 | 0.0 | 0.77 Other | | 0.04047 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566828 ave 566828 max 566828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566828 Ave neighs/atom = 141.707 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26574107868, Press = 1.71037343086199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -8977.1767 -8977.1767 -9106.1404 -9106.1404 249.48921 249.48921 92272.256 92272.256 -1981.3091 -1981.3091 510000 -8977.2974 -8977.2974 -9106.9469 -9106.9469 250.81578 250.81578 92219.931 92219.931 -961.83759 -961.83759 Loop time of 36.5173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.384 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.055 | 36.055 | 36.055 | 0.0 | 98.74 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.05 Comm | 0.081418 | 0.081418 | 0.081418 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28714 | 0.28714 | 0.28714 | 0.0 | 0.79 Other | | 0.07568 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567236 ave 567236 max 567236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567236 Ave neighs/atom = 141.809 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26763159308, Press = 1.67489717134645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -8977.2974 -8977.2974 -9106.9469 -9106.9469 250.81578 250.81578 92219.931 92219.931 -961.83759 -961.83759 511000 -8975.5962 -8975.5962 -9107.6675 -9107.6675 255.50083 255.50083 92245.45 92245.45 -2045.9107 -2045.9107 Loop time of 37.449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.403 hours/ns, 26.703 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.966 | 36.966 | 36.966 | 0.0 | 98.71 Neigh | 0.039813 | 0.039813 | 0.039813 | 0.0 | 0.11 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 0.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26307 | 0.26307 | 0.26307 | 0.0 | 0.70 Other | | 0.04048 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567112 ave 567112 max 567112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567112 Ave neighs/atom = 141.778 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.266652673626, Press = 1.72860212653082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -8975.5962 -8975.5962 -9107.6675 -9107.6675 255.50083 255.50083 92245.45 92245.45 -2045.9107 -2045.9107 512000 -8980.1249 -8980.1249 -9110.5433 -9110.5433 252.30321 252.30321 92239.873 92239.873 -1528.5556 -1528.5556 Loop time of 43.6061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.113 hours/ns, 22.933 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.174 | 43.174 | 43.174 | 0.0 | 99.01 Neigh | 0.038208 | 0.038208 | 0.038208 | 0.0 | 0.09 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24485 | 0.24485 | 0.24485 | 0.0 | 0.56 Other | | 0.04087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567210 ave 567210 max 567210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567210 Ave neighs/atom = 141.803 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.267560580451, Press = 1.69187226249406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -8980.1249 -8980.1249 -9110.5433 -9110.5433 252.30321 252.30321 92239.873 92239.873 -1528.5556 -1528.5556 513000 -8977.039 -8977.039 -9108.6567 -9108.6567 254.62342 254.62342 92159.536 92159.536 -969.36533 -969.36533 Loop time of 55.801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.500 hours/ns, 17.921 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.041 | 55.041 | 55.041 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.30 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.52951 | 0.52951 | 0.52951 | 0.0 | 0.95 Other | | 0.06147 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566692 ave 566692 max 566692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566692 Ave neighs/atom = 141.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268677402194, Press = 1.66011467514376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -8977.039 -8977.039 -9108.6567 -9108.6567 254.62342 254.62342 92159.536 92159.536 -969.36533 -969.36533 514000 -8973.9415 -8973.9415 -9106.0479 -9106.0479 255.56881 255.56881 92208.882 92208.882 69.189398 69.189398 Loop time of 51.1018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.195 hours/ns, 19.569 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.526 | 50.526 | 50.526 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088448 | 0.088448 | 0.088448 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44648 | 0.44648 | 0.44648 | 0.0 | 0.87 Other | | 0.04076 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567400 ave 567400 max 567400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567400 Ave neighs/atom = 141.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27241846806, Press = 1.70768646942692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -8973.9415 -8973.9415 -9106.0479 -9106.0479 255.56881 255.56881 92208.882 92208.882 69.189398 69.189398 515000 -8979.1271 -8979.1271 -9107.3913 -9107.3913 248.13579 248.13579 92177.004 92177.004 -230.08881 -230.08881 Loop time of 50.6504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.070 hours/ns, 19.743 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.145 | 50.145 | 50.145 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33724 | 0.33724 | 0.33724 | 0.0 | 0.67 Other | | 0.04039 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567054 ave 567054 max 567054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567054 Ave neighs/atom = 141.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273236624277, Press = 1.64705600644287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -8979.1271 -8979.1271 -9107.3913 -9107.3913 248.13579 248.13579 92177.004 92177.004 -230.08881 -230.08881 516000 -8982.342 -8982.342 -9111.9748 -9111.9748 250.78344 250.78344 92224.342 92224.342 365.88059 365.88059 Loop time of 48.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.502 hours/ns, 20.573 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.997 | 47.997 | 47.997 | 0.0 | 98.74 Neigh | 0.038818 | 0.038818 | 0.038818 | 0.0 | 0.08 Comm | 0.066612 | 0.066612 | 0.066612 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40563 | 0.40563 | 0.40563 | 0.0 | 0.83 Other | | 0.1007 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566970 ave 566970 max 566970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566970 Ave neighs/atom = 141.743 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.27486863522, Press = 1.67554919167937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -8982.342 -8982.342 -9111.9748 -9111.9748 250.78344 250.78344 92224.342 92224.342 365.88059 365.88059 517000 -8978.717 -8978.717 -9112.0778 -9112.0778 257.99549 257.99549 92310.248 92310.248 14.924878 14.924878 Loop time of 47.528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.202 hours/ns, 21.040 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.957 | 46.957 | 46.957 | 0.0 | 98.80 Neigh | 0.037872 | 0.037872 | 0.037872 | 0.0 | 0.08 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38494 | 0.38494 | 0.38494 | 0.0 | 0.81 Other | | 0.04045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566692 ave 566692 max 566692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566692 Ave neighs/atom = 141.673 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272679857635, Press = 1.65453595203373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -8978.717 -8978.717 -9112.0778 -9112.0778 257.99549 257.99549 92310.248 92310.248 14.924878 14.924878 518000 -8983.5131 -8983.5131 -9112.5997 -9112.5997 249.72664 249.72664 92266.865 92266.865 196.19292 196.19292 Loop time of 46.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.401 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.186 | 46.186 | 46.186 | 0.0 | 98.84 Neigh | 0.039276 | 0.039276 | 0.039276 | 0.0 | 0.08 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31316 | 0.31316 | 0.31316 | 0.0 | 0.67 Other | | 0.04063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566886 ave 566886 max 566886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566886 Ave neighs/atom = 141.721 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269164956214, Press = 1.64917611702691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -8983.5131 -8983.5131 -9112.5997 -9112.5997 249.72664 249.72664 92266.865 92266.865 196.19292 196.19292 519000 -8983.4145 -8983.4145 -9112.9454 -9112.9454 250.58626 250.58626 92185.788 92185.788 872.79836 872.79836 Loop time of 43.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.149 hours/ns, 22.865 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.202 | 43.202 | 43.202 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36523 | 0.36523 | 0.36523 | 0.0 | 0.84 Other | | 0.0603 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566760 ave 566760 max 566760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566760 Ave neighs/atom = 141.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.269166979823, Press = 1.6854018456187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -8983.4145 -8983.4145 -9112.9454 -9112.9454 250.58626 250.58626 92185.788 92185.788 872.79836 872.79836 520000 -8978.7095 -8978.7095 -9115.1023 -9115.1023 263.86122 263.86122 92263.262 92263.262 -2279.4448 -2279.4448 Loop time of 42.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.772 hours/ns, 23.596 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.825 | 41.825 | 41.825 | 0.0 | 98.69 Neigh | 0.039038 | 0.039038 | 0.039038 | 0.0 | 0.09 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34613 | 0.34613 | 0.34613 | 0.0 | 0.82 Other | | 0.04082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566692 ave 566692 max 566692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566692 Ave neighs/atom = 141.673 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.26801091144, Press = 1.64020322961435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -8978.7095 -8978.7095 -9115.1023 -9115.1023 263.86122 263.86122 92263.262 92263.262 -2279.4448 -2279.4448 521000 -8985.6212 -8985.6212 -9114.7561 -9114.7561 249.82024 249.82024 92277.914 92277.914 1702.8662 1702.8662 Loop time of 39.7809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.050 hours/ns, 25.138 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.263 | 39.263 | 39.263 | 0.0 | 98.70 Neigh | 0.084165 | 0.084165 | 0.084165 | 0.0 | 0.21 Comm | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30457 | 0.30457 | 0.30457 | 0.0 | 0.77 Other | | 0.02046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566060 ave 566060 max 566060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566060 Ave neighs/atom = 141.515 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.268572535936, Press = 1.67802622766798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -8985.6212 -8985.6212 -9114.7561 -9114.7561 249.82024 249.82024 92277.914 92277.914 1702.8662 1702.8662 522000 -8983.1429 -8983.1429 -9115.7309 -9115.7309 256.50035 256.50035 92259.081 92259.081 1078.0585 1078.0585 Loop time of 34.4697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.575 hours/ns, 29.011 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.138 | 34.138 | 34.138 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067689 | 0.067689 | 0.067689 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24327 | 0.24327 | 0.24327 | 0.0 | 0.71 Other | | 0.02068 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566694 ave 566694 max 566694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566694 Ave neighs/atom = 141.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265386080668, Press = 1.68050317783556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -8983.1429 -8983.1429 -9115.7309 -9115.7309 256.50035 256.50035 92259.081 92259.081 1078.0585 1078.0585 523000 -8986.2913 -8986.2913 -9114.5538 -9114.5538 248.13251 248.13251 92288.692 92288.692 -201.12884 -201.12884 Loop time of 34.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.573 hours/ns, 29.017 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.128 | 34.128 | 34.128 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068502 | 0.068502 | 0.068502 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24521 | 0.24521 | 0.24521 | 0.0 | 0.71 Other | | 0.02142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566750 ave 566750 max 566750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566750 Ave neighs/atom = 141.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264716680637, Press = 1.66732429707016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -8986.2913 -8986.2913 -9114.5538 -9114.5538 248.13251 248.13251 92288.692 92288.692 -201.12884 -201.12884 524000 -8982.1883 -8982.1883 -9114.401 -9114.401 255.77454 255.77454 92251.474 92251.474 -1460.6663 -1460.6663 Loop time of 29.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.205 hours/ns, 33.854 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.249 | 29.249 | 29.249 | 0.0 | 99.02 Neigh | 0.015558 | 0.015558 | 0.015558 | 0.0 | 0.05 Comm | 0.048938 | 0.048938 | 0.048938 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.69 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566484 ave 566484 max 566484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566484 Ave neighs/atom = 141.621 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264300057215, Press = 1.65699642264277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -8982.1883 -8982.1883 -9114.401 -9114.401 255.77454 255.77454 92251.474 92251.474 -1460.6663 -1460.6663 525000 -8988.5107 -8988.5107 -9114.4101 -9114.4101 243.56104 243.56104 92280.229 92280.229 574.74816 574.74816 Loop time of 26.4142 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.858 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.109 | 26.109 | 26.109 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049245 | 0.049245 | 0.049245 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21501 | 0.21501 | 0.21501 | 0.0 | 0.81 Other | | 0.04094 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566964 ave 566964 max 566964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566964 Ave neighs/atom = 141.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264492003617, Press = 1.65304381126738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -8988.5107 -8988.5107 -9114.4101 -9114.4101 243.56104 243.56104 92280.229 92280.229 574.74816 574.74816 526000 -8984.8738 -8984.8738 -9114.6932 -9114.6932 251.14439 251.14439 92280.285 92280.285 -3018.1616 -3018.1616 Loop time of 27.339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.160 ns/day, 7.594 hours/ns, 36.578 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.085 | 27.085 | 27.085 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18371 | 0.18371 | 0.18371 | 0.0 | 0.67 Other | | 0.02079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566842 ave 566842 max 566842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566842 Ave neighs/atom = 141.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264506051962, Press = 1.62895788745743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -8984.8738 -8984.8738 -9114.6932 -9114.6932 251.14439 251.14439 92280.285 92280.285 -3018.1616 -3018.1616 527000 -8983.9811 -8983.9811 -9115.8145 -9115.8145 255.04057 255.04057 92338.229 92338.229 -693.6296 -693.6296 Loop time of 28.073 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.798 hours/ns, 35.621 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.78 | 27.78 | 27.78 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068593 | 0.068593 | 0.068593 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 0.72 Other | | 0.02068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566910 ave 566910 max 566910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566910 Ave neighs/atom = 141.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262876680967, Press = 1.61596795326163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -8983.9811 -8983.9811 -9115.8145 -9115.8145 255.04057 255.04057 92338.229 92338.229 -693.6296 -693.6296 528000 -8985.5424 -8985.5424 -9117.9071 -9117.9071 256.06833 256.06833 92290.939 92290.939 705.747 705.747 Loop time of 29.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.539 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.524 | 29.524 | 29.524 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.36 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.55 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566160 ave 566160 max 566160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566160 Ave neighs/atom = 141.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265854231033, Press = 1.6738163291613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -8985.5424 -8985.5424 -9117.9071 -9117.9071 256.06833 256.06833 92290.939 92290.939 705.747 705.747 529000 -8988.436 -8988.436 -9118.7313 -9118.7313 252.0651 252.0651 92315.414 92315.414 2743.471 2743.471 Loop time of 38.8857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.802 hours/ns, 25.716 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 99.15 Neigh | 0.015756 | 0.015756 | 0.015756 | 0.0 | 0.04 Comm | 0.048342 | 0.048342 | 0.048342 | 0.0 | 0.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.63 Other | | 0.0205 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566362 ave 566362 max 566362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566362 Ave neighs/atom = 141.59 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265640295832, Press = 1.61851386274861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -8988.436 -8988.436 -9118.7313 -9118.7313 252.0651 252.0651 92315.414 92315.414 2743.471 2743.471 530000 -8993.2525 -8993.2525 -9122.5989 -9122.5989 250.22931 250.22931 92395.583 92395.583 -1020.031 -1020.031 Loop time of 50.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.049 hours/ns, 19.772 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.069 | 50.069 | 50.069 | 0.0 | 99.00 Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 0.04 Comm | 0.10814 | 0.10814 | 0.10814 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 0.67 Other | | 0.04052 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566410 ave 566410 max 566410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566410 Ave neighs/atom = 141.602 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.265300301789, Press = 1.6798381361991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -8993.2525 -8993.2525 -9122.5989 -9122.5989 250.22931 250.22931 92395.583 92395.583 -1020.031 -1020.031 531000 -8986.9936 -8986.9936 -9120.7502 -9120.7502 258.76117 258.76117 92465.399 92465.399 -1991.3277 -1991.3277 Loop time of 52.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.649 hours/ns, 18.962 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.203 | 52.203 | 52.203 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067755 | 0.067755 | 0.067755 | 0.0 | 0.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37602 | 0.37602 | 0.37602 | 0.0 | 0.71 Other | | 0.09048 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565920 ave 565920 max 565920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565920 Ave neighs/atom = 141.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262989534232, Press = 1.64888287020475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -8986.9936 -8986.9936 -9120.7502 -9120.7502 258.76117 258.76117 92465.399 92465.399 -1991.3277 -1991.3277 532000 -8989.8656 -8989.8656 -9120.1269 -9120.1269 251.99935 251.99935 92385.566 92385.566 -1254.169 -1254.169 Loop time of 52.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.679 hours/ns, 18.923 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.15 | 52.15 | 52.15 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46722 | 0.46722 | 0.46722 | 0.0 | 0.88 Other | | 0.08107 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565720 ave 565720 max 565720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565720 Ave neighs/atom = 141.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.262188848877, Press = 1.6424064004182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -8989.8656 -8989.8656 -9120.1269 -9120.1269 251.99935 251.99935 92385.566 92385.566 -1254.169 -1254.169 533000 -8986.4256 -8986.4256 -9119.2281 -9119.2281 256.91549 256.91549 92326.224 92326.224 -338.00986 -338.00986 Loop time of 52.6213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.617 hours/ns, 19.004 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.102 | 52.102 | 52.102 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091902 | 0.091902 | 0.091902 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4062 | 0.4062 | 0.4062 | 0.0 | 0.77 Other | | 0.02077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566110 ave 566110 max 566110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566110 Ave neighs/atom = 141.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.261671987253, Press = 1.59583490044512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -8986.4256 -8986.4256 -9119.2281 -9119.2281 256.91549 256.91549 92326.224 92326.224 -338.00986 -338.00986 534000 -8992.2307 -8992.2307 -9120.325 -9120.325 247.80697 247.80697 92323.505 92323.505 3459.2937 3459.2937 Loop time of 51.2115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.225 hours/ns, 19.527 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.509 | 50.509 | 50.509 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55253 | 0.55253 | 0.55253 | 0.0 | 1.08 Other | | 0.02214 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566810 ave 566810 max 566810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566810 Ave neighs/atom = 141.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.261798220835, Press = 1.63047803229315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -8992.2307 -8992.2307 -9120.325 -9120.325 247.80697 247.80697 92323.505 92323.505 3459.2937 3459.2937 535000 -8990.0691 -8990.0691 -9118.1316 -9118.1316 247.74563 247.74563 92403.003 92403.003 558.41221 558.41221 Loop time of 48.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.432 hours/ns, 20.681 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.689 | 47.689 | 47.689 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48573 | 0.48573 | 0.48573 | 0.0 | 1.00 Other | | 0.06064 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566660 ave 566660 max 566660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566660 Ave neighs/atom = 141.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.261471336559, Press = 1.65278576866862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -8990.0691 -8990.0691 -9118.1316 -9118.1316 247.74563 247.74563 92403.003 92403.003 558.41221 558.41221 536000 -8990.0914 -8990.0914 -9119.4086 -9119.4086 250.17283 250.17283 92432.22 92432.22 -2146.1953 -2146.1953 Loop time of 47.949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.319 hours/ns, 20.856 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.366 | 47.366 | 47.366 | 0.0 | 98.78 Neigh | 0.049003 | 0.049003 | 0.049003 | 0.0 | 0.10 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40553 | 0.40553 | 0.40553 | 0.0 | 0.85 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566314 ave 566314 max 566314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566314 Ave neighs/atom = 141.578 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.258134389445, Press = 1.61205951444877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -8990.0914 -8990.0914 -9119.4086 -9119.4086 250.17283 250.17283 92432.22 92432.22 -2146.1953 -2146.1953 537000 -8992.1955 -8992.1955 -9120.6572 -9120.6572 248.51798 248.51798 92429.16 92429.16 -888.67758 -888.67758 Loop time of 47.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.108 hours/ns, 21.192 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.715 | 46.715 | 46.715 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32451 | 0.32451 | 0.32451 | 0.0 | 0.69 Other | | 0.0405 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565894 ave 565894 max 565894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565894 Ave neighs/atom = 141.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.257809858061, Press = 1.62607360264778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -8992.1955 -8992.1955 -9120.6572 -9120.6572 248.51798 248.51798 92429.16 92429.16 -888.67758 -888.67758 538000 -8985.5723 -8985.5723 -9120.6341 -9120.6341 261.28619 261.28619 92404.715 92404.715 -312.4873 -312.4873 Loop time of 47.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.127 hours/ns, 21.161 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.735 | 46.735 | 46.735 | 0.0 | 98.89 Neigh | 0.048827 | 0.048827 | 0.048827 | 0.0 | 0.10 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34531 | 0.34531 | 0.34531 | 0.0 | 0.73 Other | | 0.0206 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565806 ave 565806 max 565806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565806 Ave neighs/atom = 141.452 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.260448475781, Press = 1.62571891500452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -8985.5723 -8985.5723 -9120.6341 -9120.6341 261.28619 261.28619 92404.715 92404.715 -312.4873 -312.4873 539000 -8994.241 -8994.241 -9121.9398 -9121.9398 247.04187 247.04187 92424.542 92424.542 -1237.9921 -1237.9921 Loop time of 44.0819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.615 | 43.615 | 43.615 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068764 | 0.068764 | 0.068764 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35683 | 0.35683 | 0.35683 | 0.0 | 0.81 Other | | 0.04084 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566484 ave 566484 max 566484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566484 Ave neighs/atom = 141.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.261222569622, Press = 1.65144288074592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -8994.241 -8994.241 -9121.9398 -9121.9398 247.04187 247.04187 92424.542 92424.542 -1237.9921 -1237.9921 540000 -8991.5063 -8991.5063 -9122.9727 -9122.9727 254.33073 254.33073 92383.979 92383.979 1700.8573 1700.8573 Loop time of 40.3086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.197 hours/ns, 24.809 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.957 | 39.957 | 39.957 | 0.0 | 99.13 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 0.09 Comm | 0.048111 | 0.048111 | 0.048111 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2054 | 0.2054 | 0.2054 | 0.0 | 0.51 Other | | 0.06062 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565968 ave 565968 max 565968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565968 Ave neighs/atom = 141.492 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.258633268111, Press = 1.6180039923891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -8991.5063 -8991.5063 -9122.9727 -9122.9727 254.33073 254.33073 92383.979 92383.979 1700.8573 1700.8573 541000 -8995.9928 -8995.9928 -9124.8545 -9124.8545 249.29184 249.29184 92465.525 92465.525 666.93787 666.93787 Loop time of 43.8225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.972 ns/day, 12.173 hours/ns, 22.819 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.257 | 43.257 | 43.257 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39708 | 0.39708 | 0.39708 | 0.0 | 0.91 Other | | 0.06056 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566352 ave 566352 max 566352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566352 Ave neighs/atom = 141.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.255585289747, Press = 1.65684854968746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -8995.9928 -8995.9928 -9124.8545 -9124.8545 249.29184 249.29184 92465.525 92465.525 666.93787 666.93787 542000 -8991.1898 -8991.1898 -9122.6926 -9122.6926 254.40113 254.40113 92428.662 92428.662 1443.7411 1443.7411 Loop time of 38.0957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.582 hours/ns, 26.250 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.579 | 37.579 | 37.579 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087961 | 0.087961 | 0.087961 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.4077 | 0.4077 | 0.4077 | 0.0 | 1.07 Other | | 0.02053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565720 ave 565720 max 565720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565720 Ave neighs/atom = 141.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254412782754, Press = 1.62212233693872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -8991.1898 -8991.1898 -9122.6926 -9122.6926 254.40113 254.40113 92428.662 92428.662 1443.7411 1443.7411 543000 -8996.3098 -8996.3098 -9125.5566 -9125.5566 250.03667 250.03667 92451.966 92451.966 1353.5234 1353.5234 Loop time of 36.0482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.397 ns/day, 10.013 hours/ns, 27.741 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.714 | 35.714 | 35.714 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048753 | 0.048753 | 0.048753 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26459 | 0.26459 | 0.26459 | 0.0 | 0.73 Other | | 0.02052 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566124 ave 566124 max 566124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566124 Ave neighs/atom = 141.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.251733530024, Press = 1.59825039827887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -8996.3098 -8996.3098 -9125.5566 -9125.5566 250.03667 250.03667 92451.966 92451.966 1353.5234 1353.5234 544000 -8992.6165 -8992.6165 -9123.7218 -9123.7218 253.63209 253.63209 92412.49 92412.49 3623.0943 3623.0943 Loop time of 36.4624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.128 hours/ns, 27.426 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.058 | 36.058 | 36.058 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068197 | 0.068197 | 0.068197 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2956 | 0.2956 | 0.2956 | 0.0 | 0.81 Other | | 0.04098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565468 ave 565468 max 565468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565468 Ave neighs/atom = 141.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.252958478928, Press = 1.61167481255485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -8992.6165 -8992.6165 -9123.7218 -9123.7218 253.63209 253.63209 92412.49 92412.49 3623.0943 3623.0943 545000 -8994.5707 -8994.5707 -9125.3595 -9125.3595 253.01984 253.01984 92471.837 92471.837 -676.62742 -676.62742 Loop time of 30.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.611 hours/ns, 32.259 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.672 | 30.672 | 30.672 | 0.0 | 98.95 Neigh | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.06 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23961 | 0.23961 | 0.23961 | 0.0 | 0.77 Other | | 0.0205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565482 ave 565482 max 565482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565482 Ave neighs/atom = 141.37 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.254051363358, Press = 1.58385574887187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -8994.5707 -8994.5707 -9125.3595 -9125.3595 253.01984 253.01984 92471.837 92471.837 -676.62742 -676.62742 546000 -8993.0207 -8993.0207 -9123.9329 -9123.9329 253.2584 253.2584 92429.714 92429.714 418.98873 418.98873 Loop time of 30.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.610 hours/ns, 32.261 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.645 | 30.645 | 30.645 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068035 | 0.068035 | 0.068035 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.79 Other | | 0.04042 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565494 ave 565494 max 565494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565494 Ave neighs/atom = 141.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.254922130993, Press = 1.62697230284967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -8993.0207 -8993.0207 -9123.9329 -9123.9329 253.2584 253.2584 92429.714 92429.714 418.98873 418.98873 547000 -8990.4386 -8990.4386 -9124.0648 -9124.0648 258.50909 258.50909 92549.582 92549.582 -2676.129 -2676.129 Loop time of 32.3336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.928 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.002 | 32.002 | 32.002 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20327 | 0.20327 | 0.20327 | 0.0 | 0.63 Other | | 0.02053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565926 ave 565926 max 565926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565926 Ave neighs/atom = 141.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25654269202, Press = 1.63428619552289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -8990.4386 -8990.4386 -9124.0648 -9124.0648 258.50909 258.50909 92549.582 92549.582 -2676.129 -2676.129 548000 -8996.9394 -8996.9394 -9124.5625 -9124.5625 246.89553 246.89553 92482.019 92482.019 1788.7367 1788.7367 Loop time of 30.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.387 hours/ns, 33.120 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.859 | 29.859 | 29.859 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068469 | 0.068469 | 0.068469 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24544 | 0.24544 | 0.24544 | 0.0 | 0.81 Other | | 0.0208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565188 ave 565188 max 565188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565188 Ave neighs/atom = 141.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256395444643, Press = 1.64319319675526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -8996.9394 -8996.9394 -9124.5625 -9124.5625 246.89553 246.89553 92482.019 92482.019 1788.7367 1788.7367 549000 -8991.7771 -8991.7771 -9123.564 -9123.564 254.95078 254.95078 92527.63 92527.63 1199.5746 1199.5746 Loop time of 29.8325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.520 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.521 | 29.521 | 29.521 | 0.0 | 98.95 Neigh | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.13 Comm | 0.048458 | 0.048458 | 0.048458 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.62 Other | | 0.04063 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565624 ave 565624 max 565624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565624 Ave neighs/atom = 141.406 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.253357035884, Press = 1.61172237346358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -8991.7771 -8991.7771 -9123.564 -9123.564 254.95078 254.95078 92527.63 92527.63 1199.5746 1199.5746 550000 -8997.6934 -8997.6934 -9126.8769 -9126.8769 249.91426 249.91426 92504.176 92504.176 511.17232 511.17232 Loop time of 31.5078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.151 | 31.151 | 31.151 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06832 | 0.06832 | 0.06832 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26748 | 0.26748 | 0.26748 | 0.0 | 0.85 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565278 ave 565278 max 565278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565278 Ave neighs/atom = 141.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.252056574262, Press = 1.63821082302335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -8997.6934 -8997.6934 -9126.8769 -9126.8769 249.91426 249.91426 92504.176 92504.176 511.17232 511.17232 551000 -8993.3244 -8993.3244 -9123.4226 -9123.4226 251.68372 251.68372 92557.739 92557.739 620.26079 620.26079 Loop time of 31.7308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.515 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.397 | 31.397 | 31.397 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20419 | 0.20419 | 0.20419 | 0.0 | 0.64 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565626 ave 565626 max 565626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565626 Ave neighs/atom = 141.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250211303652, Press = 1.60051148976353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -8993.3244 -8993.3244 -9123.4226 -9123.4226 251.68372 251.68372 92557.739 92557.739 620.26079 620.26079 552000 -8990.8983 -8990.8983 -9124.634 -9124.634 258.72083 258.72083 92572.001 92572.001 2851.6899 2851.6899 Loop time of 31.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.485 | 31.485 | 31.485 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048002 | 0.048002 | 0.048002 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.58 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565244 ave 565244 max 565244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565244 Ave neighs/atom = 141.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.248779196441, Press = 1.58506439700114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -8990.8983 -8990.8983 -9124.634 -9124.634 258.72083 258.72083 92572.001 92572.001 2851.6899 2851.6899 553000 -8996.9643 -8996.9643 -9126.845 -9126.845 251.26304 251.26304 92619.918 92619.918 -1126.2954 -1126.2954 Loop time of 31.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.874 hours/ns, 31.302 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.552 | 31.552 | 31.552 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09826 | 0.09826 | 0.09826 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27558 | 0.27558 | 0.27558 | 0.0 | 0.86 Other | | 0.02075 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565332 ave 565332 max 565332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565332 Ave neighs/atom = 141.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.251323501185, Press = 1.58062005231879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -8996.9643 -8996.9643 -9126.845 -9126.845 251.26304 251.26304 92619.918 92619.918 -1126.2954 -1126.2954 554000 -8994.18 -8994.18 -9124.9996 -9124.9996 253.07931 253.07931 92607.051 92607.051 -302.67902 -302.67902 Loop time of 40.9473 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.422 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.493 | 40.493 | 40.493 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2659 | 0.2659 | 0.2659 | 0.0 | 0.65 Other | | 0.02059 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564834 ave 564834 max 564834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564834 Ave neighs/atom = 141.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.2521835617, Press = 1.5991405568783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -8994.18 -8994.18 -9124.9996 -9124.9996 253.07931 253.07931 92607.051 92607.051 -302.67902 -302.67902 555000 -8996.8709 -8996.8709 -9129.9112 -9129.9112 257.37554 257.37554 92647.62 92647.62 -1494.4873 -1494.4873 Loop time of 45.1211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.534 hours/ns, 22.163 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.377 | 44.377 | 44.377 | 0.0 | 98.35 Neigh | 0.094997 | 0.094997 | 0.094997 | 0.0 | 0.21 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47636 | 0.47636 | 0.47636 | 0.0 | 1.06 Other | | 0.02449 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564466 ave 564466 max 564466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564466 Ave neighs/atom = 141.117 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.255201529071, Press = 1.59049205582254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -8996.8709 -8996.8709 -9129.9112 -9129.9112 257.37554 257.37554 92647.62 92647.62 -1494.4873 -1494.4873 556000 -8997.3049 -8997.3049 -9128.0159 -9128.0159 252.86921 252.86921 92687.734 92687.734 -796.61422 -796.61422 Loop time of 53.3285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.620 ns/day, 14.813 hours/ns, 18.752 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.771 | 52.771 | 52.771 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12801 | 0.12801 | 0.12801 | 0.0 | 0.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.38949 | 0.38949 | 0.38949 | 0.0 | 0.73 Other | | 0.04038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564826 ave 564826 max 564826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564826 Ave neighs/atom = 141.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.255339859182, Press = 1.56661071125352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -8997.3049 -8997.3049 -9128.0159 -9128.0159 252.86921 252.86921 92687.734 92687.734 -796.61422 -796.61422 557000 -9005.9733 -9005.9733 -9133.9254 -9133.9254 247.53193 247.53193 92579.526 92579.526 1326.8924 1326.8924 Loop time of 57.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.919 hours/ns, 17.449 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.723 | 56.723 | 56.723 | 0.0 | 98.98 Neigh | 0.035417 | 0.035417 | 0.035417 | 0.0 | 0.06 Comm | 0.047651 | 0.047651 | 0.047651 | 0.0 | 0.08 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.46115 | 0.46115 | 0.46115 | 0.0 | 0.80 Other | | 0.04128 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564276 ave 564276 max 564276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564276 Ave neighs/atom = 141.069 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254244402889, Press = 1.55301388055845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -9005.9733 -9005.9733 -9133.9254 -9133.9254 247.53193 247.53193 92579.526 92579.526 1326.8924 1326.8924 558000 -8999.0482 -8999.0482 -9129.8427 -9129.8427 253.03084 253.03084 92627.071 92627.071 -524.7585 -524.7585 Loop time of 55.428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.397 hours/ns, 18.041 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.82 | 54.82 | 54.82 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.42052 | 0.42052 | 0.42052 | 0.0 | 0.76 Other | | 0.04037 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565080 ave 565080 max 565080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565080 Ave neighs/atom = 141.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.251964873337, Press = 1.57308131233125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -8999.0482 -8999.0482 -9129.8427 -9129.8427 253.03084 253.03084 92627.071 92627.071 -524.7585 -524.7585 559000 -9004.6856 -9004.6856 -9134.5226 -9134.5226 251.17841 251.17841 92639.164 92639.164 -43.259406 -43.259406 Loop time of 53.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.997 hours/ns, 18.522 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.424 | 53.424 | 53.424 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43806 | 0.43806 | 0.43806 | 0.0 | 0.81 Other | | 0.02051 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564674 ave 564674 max 564674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564674 Ave neighs/atom = 141.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249057967124, Press = 1.55514372164661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -9004.6856 -9004.6856 -9134.5226 -9134.5226 251.17841 251.17841 92639.164 92639.164 -43.259406 -43.259406 560000 -9001.2493 -9001.2493 -9133.3145 -9133.3145 255.48902 255.48902 92686.797 92686.797 1810.1161 1810.1161 Loop time of 54.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.180 hours/ns, 18.299 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.124 | 54.124 | 54.124 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066525 | 0.066525 | 0.066525 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43693 | 0.43693 | 0.43693 | 0.0 | 0.80 Other | | 0.02 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564982 ave 564982 max 564982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564982 Ave neighs/atom = 141.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247427773302, Press = 1.55653697323252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -9001.2493 -9001.2493 -9133.3145 -9133.3145 255.48902 255.48902 92686.797 92686.797 1810.1161 1810.1161 561000 -9000.1672 -9000.1672 -9133.5772 -9133.5772 258.0908 258.0908 92727.386 92727.386 755.37195 755.37195 Loop time of 54.549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.153 hours/ns, 18.332 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.92 | 53.92 | 53.92 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43132 | 0.43132 | 0.43132 | 0.0 | 0.79 Other | | 0.05052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564420 ave 564420 max 564420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564420 Ave neighs/atom = 141.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247416087991, Press = 1.57262824137041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -9000.1672 -9000.1672 -9133.5772 -9133.5772 258.0908 258.0908 92727.386 92727.386 755.37195 755.37195 562000 -9005.7602 -9005.7602 -9135.9712 -9135.9712 251.90212 251.90212 92656.612 92656.612 -1350.0979 -1350.0979 Loop time of 53.6071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.967 | 52.967 | 52.967 | 0.0 | 98.81 Neigh | 0.017008 | 0.017008 | 0.017008 | 0.0 | 0.03 Comm | 0.16753 | 0.16753 | 0.16753 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42069 | 0.42069 | 0.42069 | 0.0 | 0.78 Other | | 0.0344 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563848 ave 563848 max 563848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563848 Ave neighs/atom = 140.962 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.249982667127, Press = 1.53046961474528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -9005.7602 -9005.7602 -9135.9712 -9135.9712 251.90212 251.90212 92656.612 92656.612 -1350.0979 -1350.0979 563000 -9003.3538 -9003.3538 -9134.2802 -9134.2802 253.28605 253.28605 92691.267 92691.267 -672.93904 -672.93904 Loop time of 53.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.787 hours/ns, 18.785 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.694 | 52.694 | 52.694 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39081 | 0.39081 | 0.39081 | 0.0 | 0.73 Other | | 0.04035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564730 ave 564730 max 564730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564730 Ave neighs/atom = 141.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.249080268804, Press = 1.51107491707131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -9003.3538 -9003.3538 -9134.2802 -9134.2802 253.28605 253.28605 92691.267 92691.267 -672.93904 -672.93904 564000 -9005.2222 -9005.2222 -9134.7866 -9134.7866 250.65122 250.65122 92769.154 92769.154 271.44052 271.44052 Loop time of 55.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.344 hours/ns, 18.104 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.57 | 54.57 | 54.57 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46 | 0.46 | 0.46 | 0.0 | 0.83 Other | | 0.06041 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564596 ave 564596 max 564596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564596 Ave neighs/atom = 141.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245928356495, Press = 1.53601961150948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -9005.2222 -9005.2222 -9134.7866 -9134.7866 250.65122 250.65122 92769.154 92769.154 271.44052 271.44052 565000 -9001.7693 -9001.7693 -9132.7222 -9132.7222 253.33733 253.33733 92710.269 92710.269 677.90927 677.90927 Loop time of 55.144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.547 | 54.547 | 54.547 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40995 | 0.40995 | 0.40995 | 0.0 | 0.74 Other | | 0.06017 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564092 ave 564092 max 564092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564092 Ave neighs/atom = 141.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243779420859, Press = 1.52564550902285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -9001.7693 -9001.7693 -9132.7222 -9132.7222 253.33733 253.33733 92710.269 92710.269 677.90927 677.90927 566000 -9005.8874 -9005.8874 -9135.6276 -9135.6276 250.99127 250.99127 92719.835 92719.835 539.03186 539.03186 Loop time of 55.6277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.452 hours/ns, 17.977 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.935 | 54.935 | 54.935 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53512 | 0.53512 | 0.53512 | 0.0 | 0.96 Other | | 0.04015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564400 ave 564400 max 564400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564400 Ave neighs/atom = 141.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245689170461, Press = 1.55735564797643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -9005.8874 -9005.8874 -9135.6276 -9135.6276 250.99127 250.99127 92719.835 92719.835 539.03186 539.03186 567000 -9003.3035 -9003.3035 -9136.3822 -9136.3822 257.44968 257.44968 92742.417 92742.417 -334.37531 -334.37531 Loop time of 55.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.351 hours/ns, 18.095 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.778 | 54.778 | 54.778 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36057 | 0.36057 | 0.36057 | 0.0 | 0.65 Other | | 0.02023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564360 ave 564360 max 564360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564360 Ave neighs/atom = 141.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245291276086, Press = 1.5277349170327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -9003.3035 -9003.3035 -9136.3822 -9136.3822 257.44968 257.44968 92742.417 92742.417 -334.37531 -334.37531 568000 -9008.9042 -9008.9042 -9137.4759 -9137.4759 248.73064 248.73064 92703.366 92703.366 -776.83367 -776.83367 Loop time of 55.7946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.498 hours/ns, 17.923 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.207 | 55.207 | 55.207 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37982 | 0.37982 | 0.37982 | 0.0 | 0.68 Other | | 0.06035 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564474 ave 564474 max 564474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564474 Ave neighs/atom = 141.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.242738675733, Press = 1.53805931874327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -9008.9042 -9008.9042 -9137.4759 -9137.4759 248.73064 248.73064 92703.366 92703.366 -776.83367 -776.83367 569000 -9001.6982 -9001.6982 -9133.5232 -9133.5232 255.02441 255.02441 92740.437 92740.437 -904.1952 -904.1952 Loop time of 51.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.348 hours/ns, 19.359 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.198 | 51.198 | 51.198 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066521 | 0.066521 | 0.066521 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37011 | 0.37011 | 0.37011 | 0.0 | 0.72 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564456 ave 564456 max 564456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564456 Ave neighs/atom = 141.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.241753447065, Press = 1.50939862662549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -9001.6982 -9001.6982 -9133.5232 -9133.5232 255.02441 255.02441 92740.437 92740.437 -904.1952 -904.1952 570000 -9004.0879 -9004.0879 -9135.5269 -9135.5269 254.27783 254.27783 92760.7 92760.7 -2355.4442 -2355.4442 Loop time of 51.4039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.279 hours/ns, 19.454 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.959 | 50.959 | 50.959 | 0.0 | 99.14 Neigh | 0.037543 | 0.037543 | 0.037543 | 0.0 | 0.07 Comm | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21936 | 0.21936 | 0.21936 | 0.0 | 0.43 Other | | 0.04038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565074 ave 565074 max 565074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565074 Ave neighs/atom = 141.268 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240659011684, Press = 1.501697274034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -9004.0879 -9004.0879 -9135.5269 -9135.5269 254.27783 254.27783 92760.7 92760.7 -2355.4442 -2355.4442 571000 -9003.8274 -9003.8274 -9137.3734 -9137.3734 258.35386 258.35386 92724.432 92724.432 -1259.703 -1259.703 Loop time of 50.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.033 hours/ns, 19.794 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.089 | 50.089 | 50.089 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066884 | 0.066884 | 0.066884 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3235 | 0.3235 | 0.3235 | 0.0 | 0.64 Other | | 0.04009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564132 ave 564132 max 564132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564132 Ave neighs/atom = 141.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239332084195, Press = 1.51663994296618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -9003.8274 -9003.8274 -9137.3734 -9137.3734 258.35386 258.35386 92724.432 92724.432 -1259.703 -1259.703 572000 -9001.3456 -9001.3456 -9134.2645 -9134.2645 257.1406 257.1406 92681.248 92681.248 223.20342 223.20342 Loop time of 55.7129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.476 hours/ns, 17.949 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.104 | 55.104 | 55.104 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42074 | 0.42074 | 0.42074 | 0.0 | 0.76 Other | | 0.08044 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564240 ave 564240 max 564240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564240 Ave neighs/atom = 141.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239125401965, Press = 1.52020455970028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -9001.3456 -9001.3456 -9134.2645 -9134.2645 257.1406 257.1406 92681.248 92681.248 223.20342 223.20342 573000 -9004.8056 -9004.8056 -9133.2357 -9133.2357 248.4568 248.4568 92738.871 92738.871 102.73964 102.73964 Loop time of 62.5845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.385 hours/ns, 15.978 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.127 | 62.127 | 62.127 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066464 | 0.066464 | 0.066464 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35065 | 0.35065 | 0.35065 | 0.0 | 0.56 Other | | 0.04029 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564506 ave 564506 max 564506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564506 Ave neighs/atom = 141.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238179116122, Press = 1.53253851567044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -9004.8056 -9004.8056 -9133.2357 -9133.2357 248.4568 248.4568 92738.871 92738.871 102.73964 102.73964 574000 -9001.9699 -9001.9699 -9133.8269 -9133.8269 255.08642 255.08642 92729.493 92729.493 -2317.6458 -2317.6458 Loop time of 61.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.439 | 60.439 | 60.439 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57999 | 0.57999 | 0.57999 | 0.0 | 0.95 Other | | 0.04035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563994 ave 563994 max 563994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563994 Ave neighs/atom = 140.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240624341848, Press = 1.48059033448114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -9001.9699 -9001.9699 -9133.8269 -9133.8269 255.08642 255.08642 92729.493 92729.493 -2317.6458 -2317.6458 575000 -9006.0558 -9006.0558 -9137.3647 -9137.3647 254.026 254.026 92725.269 92725.269 -689.66158 -689.66158 Loop time of 57.1061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.863 hours/ns, 17.511 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.732 | 56.732 | 56.732 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.40 Other | | 0.0402 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564402 ave 564402 max 564402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564402 Ave neighs/atom = 141.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240816239745, Press = 1.52438944749071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -9006.0558 -9006.0558 -9137.3647 -9137.3647 254.026 254.026 92725.269 92725.269 -689.66158 -689.66158 576000 -9002.5485 -9002.5485 -9133.4928 -9133.4928 253.32061 253.32061 92639.353 92639.353 1969.4728 1969.4728 Loop time of 60.4397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.789 hours/ns, 16.545 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.789 | 59.789 | 59.789 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087456 | 0.087456 | 0.087456 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5224 | 0.5224 | 0.5224 | 0.0 | 0.86 Other | | 0.04035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564294 ave 564294 max 564294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564294 Ave neighs/atom = 141.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243287859319, Press = 1.49752017581843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -9002.5485 -9002.5485 -9133.4928 -9133.4928 253.32061 253.32061 92639.353 92639.353 1969.4728 1969.4728 577000 -9004.6612 -9004.6612 -9135.7432 -9135.7432 253.58687 253.58687 92771.319 92771.319 54.016791 54.016791 Loop time of 59.92 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.644 hours/ns, 16.689 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.372 | 59.372 | 59.372 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18701 | 0.18701 | 0.18701 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32059 | 0.32059 | 0.32059 | 0.0 | 0.54 Other | | 0.04034 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565062 ave 565062 max 565062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565062 Ave neighs/atom = 141.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243256121918, Press = 1.50383432711369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -9004.6612 -9004.6612 -9135.7432 -9135.7432 253.58687 253.58687 92771.319 92771.319 54.016791 54.016791 578000 -9006.6744 -9006.6744 -9134.9988 -9134.9988 248.25233 248.25233 92688.328 92688.328 -725.50304 -725.50304 Loop time of 59.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.480 hours/ns, 16.856 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.729 | 58.729 | 58.729 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38989 | 0.38989 | 0.38989 | 0.0 | 0.66 Other | | 0.06047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563864 ave 563864 max 563864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563864 Ave neighs/atom = 140.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.244503215953, Press = 1.522602930829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -9006.6744 -9006.6744 -9134.9988 -9134.9988 248.25233 248.25233 92688.328 92688.328 -725.50304 -725.50304 579000 -9005.701 -9005.701 -9135.1985 -9135.1985 250.52181 250.52181 92712.522 92712.522 -1780.0776 -1780.0776 Loop time of 60.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.731 hours/ns, 16.602 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.465 | 59.465 | 59.465 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26748 | 0.26748 | 0.26748 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 0.70 Other | | 0.08026 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564554 ave 564554 max 564554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564554 Ave neighs/atom = 141.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247008963338, Press = 1.52929422265445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -9005.701 -9005.701 -9135.1985 -9135.1985 250.52181 250.52181 92712.522 92712.522 -1780.0776 -1780.0776 580000 -9003.3969 -9003.3969 -9135.8395 -9135.8395 256.21915 256.21915 92726.741 92726.741 -139.86443 -139.86443 Loop time of 58.6441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.290 hours/ns, 17.052 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.154 | 58.154 | 58.154 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36266 | 0.36266 | 0.36266 | 0.0 | 0.62 Other | | 0.02046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564392 ave 564392 max 564392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564392 Ave neighs/atom = 141.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.248989439836, Press = 1.47467270239726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -9003.3969 -9003.3969 -9135.8395 -9135.8395 256.21915 256.21915 92726.741 92726.741 -139.86443 -139.86443 581000 -9002.822 -9002.822 -9136.1289 -9136.1289 257.8912 257.8912 92775.433 92775.433 772.73567 772.73567 Loop time of 57.3471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.930 hours/ns, 17.438 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.707 | 56.707 | 56.707 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45336 | 0.45336 | 0.45336 | 0.0 | 0.79 Other | | 0.06033 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564162 ave 564162 max 564162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564162 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.248833851489, Press = 1.49536795510831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -9002.822 -9002.822 -9136.1289 -9136.1289 257.8912 257.8912 92775.433 92775.433 772.73567 772.73567 582000 -9008.1229 -9008.1229 -9138.5165 -9138.5165 252.25521 252.25521 92752.613 92752.613 -1424.5671 -1424.5671 Loop time of 55.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.495 hours/ns, 17.926 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.345 | 55.345 | 55.345 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086712 | 0.086712 | 0.086712 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33145 | 0.33145 | 0.33145 | 0.0 | 0.59 Other | | 0.02038 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563792 ave 563792 max 563792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563792 Ave neighs/atom = 140.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250154556867, Press = 1.44902940276104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -9008.1229 -9008.1229 -9138.5165 -9138.5165 252.25521 252.25521 92752.613 92752.613 -1424.5671 -1424.5671 583000 -9004.8286 -9004.8286 -9137.1859 -9137.1859 256.05431 256.05431 92696.231 92696.231 -1419.0134 -1419.0134 Loop time of 52.8789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.689 hours/ns, 18.911 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.441 | 52.441 | 52.441 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066799 | 0.066799 | 0.066799 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32036 | 0.32036 | 0.32036 | 0.0 | 0.61 Other | | 0.0504 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564116 ave 564116 max 564116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564116 Ave neighs/atom = 141.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.252092756831, Press = 1.47520877256367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -9004.8286 -9004.8286 -9137.1859 -9137.1859 256.05431 256.05431 92696.231 92696.231 -1419.0134 -1419.0134 584000 -9003.3874 -9003.3874 -9135.1907 -9135.1907 254.98241 254.98241 92729.559 92729.559 -1267.4511 -1267.4511 Loop time of 46.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.871 hours/ns, 21.581 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.803 | 45.803 | 45.803 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.38534 | 0.38534 | 0.38534 | 0.0 | 0.83 Other | | 0.04014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564248 ave 564248 max 564248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564248 Ave neighs/atom = 141.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.253168081613, Press = 1.45401002674768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -9003.3874 -9003.3874 -9135.1907 -9135.1907 254.98241 254.98241 92729.559 92729.559 -1267.4511 -1267.4511 585000 -9006.071 -9006.071 -9135.786 -9135.786 250.94258 250.94258 92790.472 92790.472 2176.1844 2176.1844 Loop time of 44.5636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.379 hours/ns, 22.440 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.104 | 44.104 | 44.104 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11721 | 0.11721 | 0.11721 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.67 Other | | 0.04171 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564184 ave 564184 max 564184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564184 Ave neighs/atom = 141.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.255103398894, Press = 1.50940890515032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -9006.071 -9006.071 -9135.786 -9135.786 250.94258 250.94258 92790.472 92790.472 2176.1844 2176.1844 586000 -9005.6375 -9005.6375 -9137.1052 -9137.1052 254.33319 254.33319 92741.617 92741.617 -3085.3148 -3085.3148 Loop time of 44.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.695 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.589 | 43.589 | 43.589 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067177 | 0.067177 | 0.067177 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38625 | 0.38625 | 0.38625 | 0.0 | 0.88 Other | | 0.0202 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563950 ave 563950 max 563950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563950 Ave neighs/atom = 140.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254892829074, Press = 1.48811094484016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -9005.6375 -9005.6375 -9137.1052 -9137.1052 254.33319 254.33319 92741.617 92741.617 -3085.3148 -3085.3148 587000 -9008.8814 -9008.8814 -9142.0641 -9142.0641 257.65105 257.65105 92659.803 92659.803 2988.2037 2988.2037 Loop time of 43.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.522 | 43.522 | 43.522 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067334 | 0.067334 | 0.067334 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26834 | 0.26834 | 0.26834 | 0.0 | 0.61 Other | | 0.02014 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564014 ave 564014 max 564014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564014 Ave neighs/atom = 141.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.254232800589, Press = 1.4634918944172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -9008.8814 -9008.8814 -9142.0641 -9142.0641 257.65105 257.65105 92659.803 92659.803 2988.2037 2988.2037 588000 -9004.3555 -9004.3555 -9134.9354 -9134.9354 252.61568 252.61568 92776.864 92776.864 880.10722 880.10722 Loop time of 41.4064 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.502 hours/ns, 24.151 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.852 | 40.852 | 40.852 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087491 | 0.087491 | 0.087491 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3859 | 0.3859 | 0.3859 | 0.0 | 0.93 Other | | 0.08048 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564728 ave 564728 max 564728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564728 Ave neighs/atom = 141.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.252631229357, Press = 1.44322240816019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -9004.3555 -9004.3555 -9134.9354 -9134.9354 252.61568 252.61568 92776.864 92776.864 880.10722 880.10722 589000 -9009.5616 -9009.5616 -9139.8557 -9139.8557 252.06294 252.06294 92716.292 92716.292 1114.0189 1114.0189 Loop time of 40.9016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.112 ns/day, 11.362 hours/ns, 24.449 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.553 | 40.553 | 40.553 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087192 | 0.087192 | 0.087192 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 0.59 Other | | 0.02045 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563852 ave 563852 max 563852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563852 Ave neighs/atom = 140.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.251371833414, Press = 1.43860599302641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -9009.5616 -9009.5616 -9139.8557 -9139.8557 252.06294 252.06294 92716.292 92716.292 1114.0189 1114.0189 590000 -9009.7318 -9009.7318 -9141.0791 -9141.0791 254.10012 254.10012 92758.751 92758.751 -84.45568 -84.45568 Loop time of 47.017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.060 hours/ns, 21.269 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.537 | 46.537 | 46.537 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35216 | 0.35216 | 0.35216 | 0.0 | 0.75 Other | | 0.02048 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564212 ave 564212 max 564212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564212 Ave neighs/atom = 141.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.249169196935, Press = 1.46949714343202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -9009.7318 -9009.7318 -9141.0791 -9141.0791 254.10012 254.10012 92758.751 92758.751 -84.45568 -84.45568 591000 -9007.3419 -9007.3419 -9138.5905 -9138.5905 253.90924 253.90924 92774.142 92774.142 -891.55134 -891.55134 Loop time of 48.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.606 hours/ns, 20.416 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.562 | 48.562 | 48.562 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066839 | 0.066839 | 0.066839 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32186 | 0.32186 | 0.32186 | 0.0 | 0.66 Other | | 0.03032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564260 ave 564260 max 564260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564260 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.247913875487, Press = 1.44790614737133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -9007.3419 -9007.3419 -9138.5905 -9138.5905 253.90924 253.90924 92774.142 92774.142 -891.55134 -891.55134 592000 -9002.2443 -9002.2443 -9135.5316 -9135.5316 257.85339 257.85339 92791.419 92791.419 2801.0986 2801.0986 Loop time of 47.8985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.305 hours/ns, 20.877 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.358 | 47.358 | 47.358 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087286 | 0.087286 | 0.087286 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41245 | 0.41245 | 0.41245 | 0.0 | 0.86 Other | | 0.04054 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563808 ave 563808 max 563808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563808 Ave neighs/atom = 140.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24797785548, Press = 1.46219830382365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -9002.2443 -9002.2443 -9135.5316 -9135.5316 257.85339 257.85339 92791.419 92791.419 2801.0986 2801.0986 593000 -9007.0378 -9007.0378 -9138.9049 -9138.9049 255.10578 255.10578 92759.64 92759.64 236.75176 236.75176 Loop time of 45.8805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.745 hours/ns, 21.796 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.426 | 45.426 | 45.426 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067258 | 0.067258 | 0.067258 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34681 | 0.34681 | 0.34681 | 0.0 | 0.76 Other | | 0.04046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563810 ave 563810 max 563810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563810 Ave neighs/atom = 140.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.249096708982, Press = 1.50718415692723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -9007.0378 -9007.0378 -9138.9049 -9138.9049 255.10578 255.10578 92759.64 92759.64 236.75176 236.75176 594000 -9005.223 -9005.223 -9137.5578 -9137.5578 256.01072 256.01072 92892.619 92892.619 -997.40393 -997.40393 Loop time of 49.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.362 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.546 | 48.546 | 48.546 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068127 | 0.068127 | 0.068127 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41634 | 0.41634 | 0.41634 | 0.0 | 0.85 Other | | 0.08051 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564054 ave 564054 max 564054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564054 Ave neighs/atom = 141.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.252032785992, Press = 1.42926333112374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -9005.223 -9005.223 -9137.5578 -9137.5578 256.01072 256.01072 92892.619 92892.619 -997.40393 -997.40393 595000 -9010.779 -9010.779 -9142.9152 -9142.9152 255.62645 255.62645 92789.205 92789.205 930.54896 930.54896 Loop time of 54.3633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.101 hours/ns, 18.395 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.75 | 53.75 | 53.75 | 0.0 | 98.87 Neigh | 0.051311 | 0.051311 | 0.051311 | 0.0 | 0.09 Comm | 0.087322 | 0.087322 | 0.087322 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41403 | 0.41403 | 0.41403 | 0.0 | 0.76 Other | | 0.06043 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563690 ave 563690 max 563690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563690 Ave neighs/atom = 140.923 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.251640155549, Press = 1.43655662308614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -9010.779 -9010.779 -9142.9152 -9142.9152 255.62645 255.62645 92789.205 92789.205 930.54896 930.54896 596000 -9007.5871 -9007.5871 -9139.6242 -9139.6242 255.4347 255.4347 92848.434 92848.434 -102.10793 -102.10793 Loop time of 59.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.622 hours/ns, 16.711 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.169 | 59.169 | 59.169 | 0.0 | 98.88 Neigh | 0.058864 | 0.058864 | 0.058864 | 0.0 | 0.10 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43397 | 0.43397 | 0.43397 | 0.0 | 0.73 Other | | 0.05035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563546 ave 563546 max 563546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563546 Ave neighs/atom = 140.887 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250907704827, Press = 1.4164306666765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -9007.5871 -9007.5871 -9139.6242 -9139.6242 255.4347 255.4347 92848.434 92848.434 -102.10793 -102.10793 597000 -9010.0338 -9010.0338 -9141.7554 -9141.7554 254.8244 254.8244 92954.125 92954.125 -2587.535 -2587.535 Loop time of 55.6536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.459 hours/ns, 17.968 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.083 | 55.083 | 55.083 | 0.0 | 98.98 Neigh | 0.097147 | 0.097147 | 0.097147 | 0.0 | 0.17 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35096 | 0.35096 | 0.35096 | 0.0 | 0.63 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563870 ave 563870 max 563870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563870 Ave neighs/atom = 140.968 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25005368612, Press = 1.43473065027012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -9010.0338 -9010.0338 -9141.7554 -9141.7554 254.8244 254.8244 92954.125 92954.125 -2587.535 -2587.535 598000 -9014.3666 -9014.3666 -9144.4631 -9144.4631 251.68038 251.68038 92873.177 92873.177 -240.5232 -240.5232 Loop time of 56.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.644 hours/ns, 17.756 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.681 | 55.681 | 55.681 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38463 | 0.38463 | 0.38463 | 0.0 | 0.68 Other | | 0.06097 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562676 ave 562676 max 562676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562676 Ave neighs/atom = 140.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25072468028, Press = 1.46608104950708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -9014.3666 -9014.3666 -9144.4631 -9144.4631 251.68038 251.68038 92873.177 92873.177 -240.5232 -240.5232 599000 -9008.1935 -9008.1935 -9141.1825 -9141.1825 257.27628 257.27628 92824.004 92824.004 -800.36564 -800.36564 Loop time of 55.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.427 hours/ns, 18.006 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.906 | 54.906 | 54.906 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087849 | 0.087849 | 0.087849 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48379 | 0.48379 | 0.48379 | 0.0 | 0.87 Other | | 0.06039 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563572 ave 563572 max 563572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563572 Ave neighs/atom = 140.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.248460435225, Press = 1.44785198424456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 599000 -9008.1935 -9008.1935 -9141.1825 -9141.1825 257.27628 257.27628 92824.004 92824.004 -800.36564 -800.36564 600000 -9016.3266 -9016.3266 -9142.4559 -9142.4559 244.00562 244.00562 92840.935 92840.935 951.19094 951.19094 Loop time of 52.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.491 hours/ns, 19.169 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.585 | 51.585 | 51.585 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.62 Other | | 0.06043 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563708 ave 563708 max 563708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563708 Ave neighs/atom = 140.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.246735095603, Press = 1.41726735420827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 600000 -9016.3266 -9016.3266 -9142.4559 -9142.4559 244.00562 244.00562 92840.935 92840.935 951.19094 951.19094 601000 -9009.3998 -9009.3998 -9141.3063 -9141.3063 255.18215 255.18215 92963.064 92963.064 -105.62912 -105.62912 Loop time of 48.8049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.557 hours/ns, 20.490 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.355 | 48.355 | 48.355 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067835 | 0.067835 | 0.067835 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32208 | 0.32208 | 0.32208 | 0.0 | 0.66 Other | | 0.06043 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563564 ave 563564 max 563564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563564 Ave neighs/atom = 140.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.245214058721, Press = 1.40933398993147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 601000 -9009.3998 -9009.3998 -9141.3063 -9141.3063 255.18215 255.18215 92963.064 92963.064 -105.62912 -105.62912 602000 -9010.7367 -9010.7367 -9143.5453 -9143.5453 256.92735 256.92735 92849.168 92849.168 768.66191 768.66191 Loop time of 50.0101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.892 hours/ns, 19.996 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.538 | 49.538 | 49.538 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30441 | 0.30441 | 0.30441 | 0.0 | 0.61 Other | | 0.0404 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562854 ave 562854 max 562854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562854 Ave neighs/atom = 140.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243281834359, Press = 1.42250927154473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 602000 -9010.7367 -9010.7367 -9143.5453 -9143.5453 256.92735 256.92735 92849.168 92849.168 768.66191 768.66191 603000 -9011.6618 -9011.6618 -9142.1059 -9142.1059 252.35291 252.35291 92906.63 92906.63 1207.3372 1207.3372 Loop time of 49.6082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.780 hours/ns, 20.158 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.226 | 49.226 | 49.226 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087548 | 0.087548 | 0.087548 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27431 | 0.27431 | 0.27431 | 0.0 | 0.55 Other | | 0.02043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563264 ave 563264 max 563264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563264 Ave neighs/atom = 140.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245832367261, Press = 1.45948315257797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 603000 -9011.6618 -9011.6618 -9142.1059 -9142.1059 252.35291 252.35291 92906.63 92906.63 1207.3372 1207.3372 604000 -9011.8206 -9011.8206 -9145.0857 -9145.0857 257.81042 257.81042 92866.313 92866.313 -309.85385 -309.85385 Loop time of 48.853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.570 hours/ns, 20.470 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.305 | 48.305 | 48.305 | 0.0 | 98.88 Neigh | 0.036927 | 0.036927 | 0.036927 | 0.0 | 0.08 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38293 | 0.38293 | 0.38293 | 0.0 | 0.78 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563128 ave 563128 max 563128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563128 Ave neighs/atom = 140.782 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245885706663, Press = 1.43248184272386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 604000 -9011.8206 -9011.8206 -9145.0857 -9145.0857 257.81042 257.81042 92866.313 92866.313 -309.85385 -309.85385 605000 -9011.6177 -9011.6177 -9143.3315 -9143.3315 254.80929 254.80929 92904.503 92904.503 -292.06155 -292.06155 Loop time of 48.0409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.816 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.572 | 47.572 | 47.572 | 0.0 | 99.02 Neigh | 0.038472 | 0.038472 | 0.038472 | 0.0 | 0.08 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30299 | 0.30299 | 0.30299 | 0.0 | 0.63 Other | | 0.02029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563006 ave 563006 max 563006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563006 Ave neighs/atom = 140.751 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245395849, Press = 1.41023650004835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 605000 -9011.6177 -9011.6177 -9143.3315 -9143.3315 254.80929 254.80929 92904.503 92904.503 -292.06155 -292.06155 606000 -9016.0521 -9016.0521 -9145.0396 -9145.0396 249.5349 249.5349 92852.855 92852.855 3939.5286 3939.5286 Loop time of 43.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.083 hours/ns, 22.988 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.971 | 42.971 | 42.971 | 0.0 | 98.78 Neigh | 0.039171 | 0.039171 | 0.039171 | 0.0 | 0.09 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30223 | 0.30223 | 0.30223 | 0.0 | 0.69 Other | | 0.06037 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562444 ave 562444 max 562444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562444 Ave neighs/atom = 140.611 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243491665184, Press = 1.4097627426058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 606000 -9016.0521 -9016.0521 -9145.0396 -9145.0396 249.5349 249.5349 92852.855 92852.855 3939.5286 3939.5286 607000 -9017.2985 -9017.2985 -9144.7627 -9144.7627 246.58819 246.58819 92959.775 92959.775 -2843.4229 -2843.4229 Loop time of 42.2093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.725 hours/ns, 23.691 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.82 | 41.82 | 41.82 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087536 | 0.087536 | 0.087536 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26131 | 0.26131 | 0.26131 | 0.0 | 0.62 Other | | 0.04025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563526 ave 563526 max 563526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563526 Ave neighs/atom = 140.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.242151962457, Press = 1.40351018297826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 607000 -9017.2985 -9017.2985 -9144.7627 -9144.7627 246.58819 246.58819 92959.775 92959.775 -2843.4229 -2843.4229 608000 -9013.6624 -9013.6624 -9142.5326 -9142.5326 249.30812 249.30812 92977.544 92977.544 -197.12369 -197.12369 Loop time of 40.075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.132 hours/ns, 24.953 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.645 | 39.645 | 39.645 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087427 | 0.087427 | 0.087427 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28172 | 0.28172 | 0.28172 | 0.0 | 0.70 Other | | 0.06045 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562800 ave 562800 max 562800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562800 Ave neighs/atom = 140.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240912493209, Press = 1.43331772294617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 608000 -9013.6624 -9013.6624 -9142.5326 -9142.5326 249.30812 249.30812 92977.544 92977.544 -197.12369 -197.12369 609000 -9016.4985 -9016.4985 -9148.0015 -9148.0015 254.40152 254.40152 93024.991 93024.991 -3185.6619 -3185.6619 Loop time of 40.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.351 hours/ns, 24.472 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.412 | 40.412 | 40.412 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087746 | 0.087746 | 0.087746 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32278 | 0.32278 | 0.32278 | 0.0 | 0.79 Other | | 0.04049 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562850 ave 562850 max 562850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562850 Ave neighs/atom = 140.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.241073396517, Press = 1.38340398738175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 609000 -9016.4985 -9016.4985 -9148.0015 -9148.0015 254.40152 254.40152 93024.991 93024.991 -3185.6619 -3185.6619 610000 -9017.9175 -9017.9175 -9145.7131 -9145.7131 247.2293 247.2293 92960.647 92960.647 1135.9638 1135.9638 Loop time of 39.856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.071 hours/ns, 25.090 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.419 | 39.419 | 39.419 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087452 | 0.087452 | 0.087452 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32924 | 0.32924 | 0.32924 | 0.0 | 0.83 Other | | 0.02048 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562572 ave 562572 max 562572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562572 Ave neighs/atom = 140.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24114337403, Press = 1.41071537205576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 610000 -9017.9175 -9017.9175 -9145.7131 -9145.7131 247.2293 247.2293 92960.647 92960.647 1135.9638 1135.9638 611000 -9021.2189 -9021.2189 -9150.6309 -9150.6309 250.35629 250.35629 92955.767 92955.767 -1147.2591 -1147.2591 Loop time of 41.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.128 | 41.128 | 41.128 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16786 | 0.16786 | 0.16786 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2237 | 0.2237 | 0.2237 | 0.0 | 0.54 Other | | 0.02038 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563128 ave 563128 max 563128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563128 Ave neighs/atom = 140.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240378950612, Press = 1.37226889492717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 611000 -9021.2189 -9021.2189 -9150.6309 -9150.6309 250.35629 250.35629 92955.767 92955.767 -1147.2591 -1147.2591 612000 -9016.1459 -9016.1459 -9145.0901 -9145.0901 249.45122 249.45122 93016.561 93016.561 -2288.8849 -2288.8849 Loop time of 41.037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.368 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.622 | 40.622 | 40.622 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068246 | 0.068246 | 0.068246 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.75 Other | | 0.04077 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562836 ave 562836 max 562836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562836 Ave neighs/atom = 140.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.237713241755, Press = 1.39421503699077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 612000 -9016.1459 -9016.1459 -9145.0901 -9145.0901 249.45122 249.45122 93016.561 93016.561 -2288.8849 -2288.8849 613000 -9018.5374 -9018.5374 -9151.968 -9151.968 258.13063 258.13063 93023.89 93023.89 -170.36082 -170.36082 Loop time of 38.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.759 hours/ns, 25.819 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.327 | 38.327 | 38.327 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067816 | 0.067816 | 0.067816 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 0.81 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562498 ave 562498 max 562498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562498 Ave neighs/atom = 140.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.236466915625, Press = 1.40150996092946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 613000 -9018.5374 -9018.5374 -9151.968 -9151.968 258.13063 258.13063 93023.89 93023.89 -170.36082 -170.36082 614000 -9017.0714 -9017.0714 -9147.7235 -9147.7235 252.75553 252.75553 92987.204 92987.204 334.93306 334.93306 Loop time of 46.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.378 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.24 | 46.24 | 46.24 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067508 | 0.067508 | 0.067508 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4 | 0.4 | 0.4 | 0.0 | 0.86 Other | | 0.07039 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562610 ave 562610 max 562610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562610 Ave neighs/atom = 140.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238938927083, Press = 1.36862185338028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 614000 -9017.0714 -9017.0714 -9147.7235 -9147.7235 252.75553 252.75553 92987.204 92987.204 334.93306 334.93306 615000 -9013.1084 -9013.1084 -9145.7348 -9145.7348 256.5748 256.5748 93070.444 93070.444 646.48851 646.48851 Loop time of 46.3248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.868 hours/ns, 21.587 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.752 | 45.752 | 45.752 | 0.0 | 98.76 Neigh | 0.03792 | 0.03792 | 0.03792 | 0.0 | 0.08 Comm | 0.068041 | 0.068041 | 0.068041 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40624 | 0.40624 | 0.40624 | 0.0 | 0.88 Other | | 0.06064 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562742 ave 562742 max 562742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562742 Ave neighs/atom = 140.685 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240128952639, Press = 1.37893642165685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 615000 -9013.1084 -9013.1084 -9145.7348 -9145.7348 256.5748 256.5748 93070.444 93070.444 646.48851 646.48851 616000 -9019.6146 -9019.6146 -9149.9055 -9149.9055 252.05666 252.05666 93005.876 93005.876 -1105.8157 -1105.8157 Loop time of 46.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.863 hours/ns, 21.595 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.718 | 45.718 | 45.718 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10866 | 0.10866 | 0.10866 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44052 | 0.44052 | 0.44052 | 0.0 | 0.95 Other | | 0.04078 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561950 ave 561950 max 561950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561950 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.241681825063, Press = 1.3673511326075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 616000 -9019.6146 -9019.6146 -9149.9055 -9149.9055 252.05666 252.05666 93005.876 93005.876 -1105.8157 -1105.8157 617000 -9018.0437 -9018.0437 -9146.7327 -9146.7327 248.95766 248.95766 93048.624 93048.624 -758.76871 -758.76871 Loop time of 46.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.887 hours/ns, 21.556 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.945 | 45.945 | 45.945 | 0.0 | 99.04 Neigh | 0.036953 | 0.036953 | 0.036953 | 0.0 | 0.08 Comm | 0.068068 | 0.068068 | 0.068068 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30092 | 0.30092 | 0.30092 | 0.0 | 0.65 Other | | 0.04065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563272 ave 563272 max 563272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563272 Ave neighs/atom = 140.818 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.241033989478, Press = 1.4012441414572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 617000 -9018.0437 -9018.0437 -9146.7327 -9146.7327 248.95766 248.95766 93048.624 93048.624 -758.76871 -758.76871 618000 -9016.6747 -9016.6747 -9150.1167 -9150.1167 258.15255 258.15255 93040.758 93040.758 1134.3696 1134.3696 Loop time of 46.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.877 hours/ns, 21.571 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.915 | 45.915 | 45.915 | 0.0 | 99.04 Neigh | 0.038582 | 0.038582 | 0.038582 | 0.0 | 0.08 Comm | 0.067759 | 0.067759 | 0.067759 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29659 | 0.29659 | 0.29659 | 0.0 | 0.64 Other | | 0.04079 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562590 ave 562590 max 562590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562590 Ave neighs/atom = 140.648 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.243413981027, Press = 1.39967527481432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 618000 -9016.6747 -9016.6747 -9150.1167 -9150.1167 258.15255 258.15255 93040.758 93040.758 1134.3696 1134.3696 619000 -9025.4438 -9025.4438 -9153.5783 -9153.5783 247.88474 247.88474 93004.123 93004.123 -1465.8281 -1465.8281 Loop time of 45.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.047 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.802 | 44.802 | 44.802 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38601 | 0.38601 | 0.38601 | 0.0 | 0.85 Other | | 0.06082 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562374 ave 562374 max 562374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562374 Ave neighs/atom = 140.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.241151701, Press = 1.38778563298023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 619000 -9025.4438 -9025.4438 -9153.5783 -9153.5783 247.88474 247.88474 93004.123 93004.123 -1465.8281 -1465.8281 620000 -9018.4325 -9018.4325 -9150.5024 -9150.5024 255.49829 255.49829 93010.487 93010.487 229.62148 229.62148 Loop time of 45.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.539 | 44.539 | 44.539 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087931 | 0.087931 | 0.087931 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31622 | 0.31622 | 0.31622 | 0.0 | 0.70 Other | | 0.05724 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562642 ave 562642 max 562642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562642 Ave neighs/atom = 140.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240183106237, Press = 1.37011710987782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 620000 -9018.4325 -9018.4325 -9150.5024 -9150.5024 255.49829 255.49829 93010.487 93010.487 229.62148 229.62148 621000 -9025.8185 -9025.8185 -9153.8536 -9153.8536 247.69252 247.69252 92974.051 92974.051 1889.6342 1889.6342 Loop time of 49.0941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.637 hours/ns, 20.369 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.581 | 48.581 | 48.581 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088452 | 0.088452 | 0.088452 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36404 | 0.36404 | 0.36404 | 0.0 | 0.74 Other | | 0.06049 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562424 ave 562424 max 562424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562424 Ave neighs/atom = 140.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.23802636114, Press = 1.38692438451911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 621000 -9025.8185 -9025.8185 -9153.8536 -9153.8536 247.69252 247.69252 92974.051 92974.051 1889.6342 1889.6342 622000 -9016.578 -9016.578 -9148.9457 -9148.9457 256.07431 256.07431 93003.888 93003.888 -227.95553 -227.95553 Loop time of 50.2538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.959 hours/ns, 19.899 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.68 | 49.68 | 49.68 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086984 | 0.086984 | 0.086984 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43603 | 0.43603 | 0.43603 | 0.0 | 0.87 Other | | 0.05044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562912 ave 562912 max 562912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562912 Ave neighs/atom = 140.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.236808360777, Press = 1.37820546837043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 622000 -9016.578 -9016.578 -9148.9457 -9148.9457 256.07431 256.07431 93003.888 93003.888 -227.95553 -227.95553 623000 -9018.5663 -9018.5663 -9148.5289 -9148.5289 251.42151 251.42151 93016.887 93016.887 -124.11393 -124.11393 Loop time of 50.75 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.097 hours/ns, 19.704 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.109 | 50.109 | 50.109 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066765 | 0.066765 | 0.066765 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4935 | 0.4935 | 0.4935 | 0.0 | 0.97 Other | | 0.08045 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562736 ave 562736 max 562736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562736 Ave neighs/atom = 140.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.239869963293, Press = 1.39617338125195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 623000 -9018.5663 -9018.5663 -9148.5289 -9148.5289 251.42151 251.42151 93016.887 93016.887 -124.11393 -124.11393 624000 -9018.8617 -9018.8617 -9149.9075 -9149.9075 253.51703 253.51703 93025.598 93025.598 201.17473 201.17473 Loop time of 46.5897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.464 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46 | 46 | 46 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43235 | 0.43235 | 0.43235 | 0.0 | 0.93 Other | | 0.02026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562656 ave 562656 max 562656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562656 Ave neighs/atom = 140.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.23790297657, Press = 1.39088479545747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 624000 -9018.8617 -9018.8617 -9149.9075 -9149.9075 253.51703 253.51703 93025.598 93025.598 201.17473 201.17473 625000 -9020.7303 -9020.7303 -9151.8497 -9151.8497 253.65945 253.65945 92993.687 92993.687 1731.5928 1731.5928 Loop time of 47.9465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.318 hours/ns, 20.857 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.478 | 47.478 | 47.478 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067035 | 0.067035 | 0.067035 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34153 | 0.34153 | 0.34153 | 0.0 | 0.71 Other | | 0.06035 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562488 ave 562488 max 562488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562488 Ave neighs/atom = 140.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.237196410109, Press = 1.39295881200626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 625000 -9020.7303 -9020.7303 -9151.8497 -9151.8497 253.65945 253.65945 92993.687 92993.687 1731.5928 1731.5928 626000 -9015.2819 -9015.2819 -9147.2468 -9147.2468 255.29517 255.29517 93010.557 93010.557 -1446.7484 -1446.7484 Loop time of 44.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.468 hours/ns, 22.280 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.334 | 44.334 | 44.334 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14708 | 0.14708 | 0.14708 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.85 Other | | 0.02011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562552 ave 562552 max 562552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562552 Ave neighs/atom = 140.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.236831158464, Press = 1.42686103731907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 626000 -9015.2819 -9015.2819 -9147.2468 -9147.2468 255.29517 255.29517 93010.557 93010.557 -1446.7484 -1446.7484 627000 -9021.5415 -9021.5415 -9152.4514 -9152.4514 253.25401 253.25401 93031.293 93031.293 -166.83324 -166.83324 Loop time of 51.0395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.178 hours/ns, 19.593 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.504 | 50.504 | 50.504 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14317 | 0.14317 | 0.14317 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33153 | 0.33153 | 0.33153 | 0.0 | 0.65 Other | | 0.06047 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562518 ave 562518 max 562518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562518 Ave neighs/atom = 140.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.237593777376, Press = 1.35847309175927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 627000 -9021.5415 -9021.5415 -9152.4514 -9152.4514 253.25401 253.25401 93031.293 93031.293 -166.83324 -166.83324 628000 -9018.7759 -9018.7759 -9151.8256 -9151.8256 257.39372 257.39372 93065.414 93065.414 239.04988 239.04988 Loop time of 54.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.030 hours/ns, 18.481 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.581 | 53.581 | 53.581 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086562 | 0.086562 | 0.086562 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40149 | 0.40149 | 0.40149 | 0.0 | 0.74 Other | | 0.04027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562348 ave 562348 max 562348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562348 Ave neighs/atom = 140.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.236771438855, Press = 1.3863167735773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 628000 -9018.7759 -9018.7759 -9151.8256 -9151.8256 257.39372 257.39372 93065.414 93065.414 239.04988 239.04988 629000 -9020.5194 -9020.5194 -9151.0083 -9151.0083 252.43951 252.43951 92986.718 92986.718 3425.7991 3425.7991 Loop time of 53.5234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.862 | 52.862 | 52.862 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48073 | 0.48073 | 0.48073 | 0.0 | 0.90 Other | | 0.04029 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562042 ave 562042 max 562042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562042 Ave neighs/atom = 140.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233891376949, Press = 1.39256562181385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 629000 -9020.5194 -9020.5194 -9151.0083 -9151.0083 252.43951 252.43951 92986.718 92986.718 3425.7991 3425.7991 630000 -9022.3965 -9022.3965 -9151.5885 -9151.5885 249.93062 249.93062 92980.817 92980.817 -1059.2315 -1059.2315 Loop time of 52.4041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.557 hours/ns, 19.082 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.875 | 51.875 | 51.875 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35223 | 0.35223 | 0.35223 | 0.0 | 0.67 Other | | 0.02007 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562794 ave 562794 max 562794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562794 Ave neighs/atom = 140.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233763614863, Press = 1.36648808290968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 630000 -9022.3965 -9022.3965 -9151.5885 -9151.5885 249.93062 249.93062 92980.817 92980.817 -1059.2315 -1059.2315 631000 -9020.0087 -9020.0087 -9151.8681 -9151.8681 255.09113 255.09113 93030.944 93030.944 -1320.1567 -1320.1567 Loop time of 49.0873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.719 | 48.719 | 48.719 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23908 | 0.23908 | 0.23908 | 0.0 | 0.49 Other | | 0.02014 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562742 ave 562742 max 562742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562742 Ave neighs/atom = 140.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234911676667, Press = 1.37507347976408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 631000 -9020.0087 -9020.0087 -9151.8681 -9151.8681 255.09113 255.09113 93030.944 93030.944 -1320.1567 -1320.1567 632000 -9024.019 -9024.019 -9151.5486 -9151.5486 246.7147 246.7147 93056.499 93056.499 850.52136 850.52136 Loop time of 51.1262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.202 hours/ns, 19.559 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.71 | 50.71 | 50.71 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046698 | 0.046698 | 0.046698 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30865 | 0.30865 | 0.30865 | 0.0 | 0.60 Other | | 0.06096 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562508 ave 562508 max 562508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562508 Ave neighs/atom = 140.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.235878379584, Press = 1.38090456512462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 632000 -9024.019 -9024.019 -9151.5486 -9151.5486 246.7147 246.7147 93056.499 93056.499 850.52136 850.52136 633000 -9020.9201 -9020.9201 -9151.7716 -9151.7716 253.14117 253.14117 93083.574 93083.574 244.11879 244.11879 Loop time of 49.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.213 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.985 | 48.985 | 48.985 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066861 | 0.066861 | 0.066861 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35975 | 0.35975 | 0.35975 | 0.0 | 0.73 Other | | 0.06007 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562428 ave 562428 max 562428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562428 Ave neighs/atom = 140.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.232942468144, Press = 1.38722516731353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 633000 -9020.9201 -9020.9201 -9151.7716 -9151.7716 253.14117 253.14117 93083.574 93083.574 244.11879 244.11879 634000 -9022.3678 -9022.3678 -9152.7973 -9152.7973 252.32472 252.32472 93061.732 93061.732 -1535.4268 -1535.4268 Loop time of 48.642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.512 hours/ns, 20.558 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.086 | 48.086 | 48.086 | 0.0 | 98.86 Neigh | 0.039191 | 0.039191 | 0.039191 | 0.0 | 0.08 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34952 | 0.34952 | 0.34952 | 0.0 | 0.72 Other | | 0.04018 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562436 ave 562436 max 562436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562436 Ave neighs/atom = 140.609 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232165941002, Press = 1.36233205407382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 634000 -9022.3678 -9022.3678 -9152.7973 -9152.7973 252.32472 252.32472 93061.732 93061.732 -1535.4268 -1535.4268 635000 -9018.18 -9018.18 -9150.6283 -9150.6283 256.23027 256.23027 93008.847 93008.847 -1154.985 -1154.985 Loop time of 43.0702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.964 hours/ns, 23.218 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.563 | 42.563 | 42.563 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046774 | 0.046774 | 0.046774 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3996 | 0.3996 | 0.3996 | 0.0 | 0.93 Other | | 0.06031 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562230 ave 562230 max 562230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562230 Ave neighs/atom = 140.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.231768387618, Press = 1.35795846339444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 635000 -9018.18 -9018.18 -9150.6283 -9150.6283 256.23027 256.23027 93008.847 93008.847 -1154.985 -1154.985 636000 -9023.8761 -9023.8761 -9153.579 -9153.579 250.91899 250.91899 93093.215 93093.215 839.21427 839.21427 Loop time of 43.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.120 hours/ns, 22.919 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.068 | 43.068 | 43.068 | 0.0 | 98.71 Neigh | 0.035574 | 0.035574 | 0.035574 | 0.0 | 0.08 Comm | 0.067236 | 0.067236 | 0.067236 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44022 | 0.44022 | 0.44022 | 0.0 | 1.01 Other | | 0.02046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561804 ave 561804 max 561804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561804 Ave neighs/atom = 140.451 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.231336061022, Press = 1.36492427782096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 636000 -9023.8761 -9023.8761 -9153.579 -9153.579 250.91899 250.91899 93093.215 93093.215 839.21427 839.21427 637000 -9020.529 -9020.529 -9152.9959 -9152.9959 256.26612 256.26612 92965.06 92965.06 -331.55986 -331.55986 Loop time of 45.3126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.947 | 44.947 | 44.947 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085994 | 0.085994 | 0.085994 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21905 | 0.21905 | 0.21905 | 0.0 | 0.48 Other | | 0.06022 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561994 ave 561994 max 561994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561994 Ave neighs/atom = 140.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.229984044848, Press = 1.32316718253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 637000 -9020.529 -9020.529 -9152.9959 -9152.9959 256.26612 256.26612 92965.06 92965.06 -331.55986 -331.55986 638000 -9025.198 -9025.198 -9153.5823 -9153.5823 248.36828 248.36828 93108.945 93108.945 355.58404 355.58404 Loop time of 47.6819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.245 hours/ns, 20.972 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.211 | 47.211 | 47.211 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 0.51 Other | | 0.0601 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562926 ave 562926 max 562926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562926 Ave neighs/atom = 140.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.22850507853, Press = 1.32172909166491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 638000 -9025.198 -9025.198 -9153.5823 -9153.5823 248.36828 248.36828 93108.945 93108.945 355.58404 355.58404 639000 -9018.5498 -9018.5498 -9150.8569 -9150.8569 255.95715 255.95715 93026.721 93026.721 -821.45264 -821.45264 Loop time of 47.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.810 ns/day, 13.259 hours/ns, 20.950 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.224 | 47.224 | 47.224 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36094 | 0.36094 | 0.36094 | 0.0 | 0.76 Other | | 0.04044 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561910 ave 561910 max 561910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561910 Ave neighs/atom = 140.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.22962126219, Press = 1.34416424840687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 639000 -9018.5498 -9018.5498 -9150.8569 -9150.8569 255.95715 255.95715 93026.721 93026.721 -821.45264 -821.45264 640000 -9023.7029 -9023.7029 -9152.4888 -9152.4888 249.14495 249.14495 93019.36 93019.36 -1485.4102 -1485.4102 Loop time of 49.4764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.743 hours/ns, 20.212 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.841 | 48.841 | 48.841 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41911 | 0.41911 | 0.41911 | 0.0 | 0.85 Other | | 0.05993 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562352 ave 562352 max 562352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562352 Ave neighs/atom = 140.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.230590086258, Press = 1.31153982700979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 640000 -9023.7029 -9023.7029 -9152.4888 -9152.4888 249.14495 249.14495 93019.36 93019.36 -1485.4102 -1485.4102 641000 -9021.6129 -9021.6129 -9149.5611 -9149.5611 247.52442 247.52442 93090.644 93090.644 909.74788 909.74788 Loop time of 46.792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.367 | 46.367 | 46.367 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25917 | 0.25917 | 0.25917 | 0.0 | 0.55 Other | | 0.04009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562356 ave 562356 max 562356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562356 Ave neighs/atom = 140.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.227970070194, Press = 1.3653417380757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 641000 -9021.6129 -9021.6129 -9149.5611 -9149.5611 247.52442 247.52442 93090.644 93090.644 909.74788 909.74788 642000 -9024.6242 -9024.6242 -9155.6175 -9155.6175 253.41535 253.41535 93079.898 93079.898 -202.53812 -202.53812 Loop time of 45.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.697 hours/ns, 21.877 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.286 | 45.286 | 45.286 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085721 | 0.085721 | 0.085721 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31843 | 0.31843 | 0.31843 | 0.0 | 0.70 Other | | 0.01985 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561834 ave 561834 max 561834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561834 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.227860054583, Press = 1.31729881374491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 642000 -9024.6242 -9024.6242 -9155.6175 -9155.6175 253.41535 253.41535 93079.898 93079.898 -202.53812 -202.53812 643000 -9021.0696 -9021.0696 -9152.98 -9152.98 255.1896 255.1896 93055.187 93055.187 -96.280904 -96.280904 Loop time of 47.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.143 hours/ns, 21.135 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.791 | 46.791 | 46.791 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065995 | 0.065995 | 0.065995 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41909 | 0.41909 | 0.41909 | 0.0 | 0.89 Other | | 0.03986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562046 ave 562046 max 562046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562046 Ave neighs/atom = 140.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.227669043129, Press = 1.30153401647349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 643000 -9021.0696 -9021.0696 -9152.98 -9152.98 255.1896 255.1896 93055.187 93055.187 -96.280904 -96.280904 644000 -9021.6068 -9021.6068 -9154.9593 -9154.9593 257.97933 257.97933 93026.912 93026.912 -8.3798717 -8.3798717 Loop time of 47.1601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.100 hours/ns, 21.204 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.693 | 46.693 | 46.693 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086257 | 0.086257 | 0.086257 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36089 | 0.36089 | 0.36089 | 0.0 | 0.77 Other | | 0.01996 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562358 ave 562358 max 562358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562358 Ave neighs/atom = 140.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.22731085131, Press = 1.348376037545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 644000 -9021.6068 -9021.6068 -9154.9593 -9154.9593 257.97933 257.97933 93026.912 93026.912 -8.3798717 -8.3798717 645000 -9026.9598 -9026.9598 -9153.4547 -9153.4547 244.71305 244.71305 93056.459 93056.459 -2503.8861 -2503.8861 Loop time of 46.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.333 | 46.333 | 46.333 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065713 | 0.065713 | 0.065713 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29885 | 0.29885 | 0.29885 | 0.0 | 0.64 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562342 ave 562342 max 562342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562342 Ave neighs/atom = 140.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225448628969, Press = 1.3133981692415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 645000 -9026.9598 -9026.9598 -9153.4547 -9153.4547 244.71305 244.71305 93056.459 93056.459 -2503.8861 -2503.8861 646000 -9022.7125 -9022.7125 -9155.1142 -9155.1142 256.14003 256.14003 93046.185 93046.185 -461.01444 -461.01444 Loop time of 45.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.767 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.395 | 45.395 | 45.395 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1264 | 0.1264 | 0.1264 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38026 | 0.38026 | 0.38026 | 0.0 | 0.83 Other | | 0.0404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562178 ave 562178 max 562178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562178 Ave neighs/atom = 140.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225517486337, Press = 1.31432359567445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 646000 -9022.7125 -9022.7125 -9155.1142 -9155.1142 256.14003 256.14003 93046.185 93046.185 -461.01444 -461.01444 647000 -9023.1831 -9023.1831 -9153.5338 -9153.5338 252.1722 252.1722 93049.697 93049.697 -1256.5557 -1256.5557 Loop time of 44.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.426 hours/ns, 22.354 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.309 | 44.309 | 44.309 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066024 | 0.066024 | 0.066024 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33936 | 0.33936 | 0.33936 | 0.0 | 0.76 Other | | 0.02006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562262 ave 562262 max 562262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562262 Ave neighs/atom = 140.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.223757541826, Press = 1.34892503479907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 647000 -9023.1831 -9023.1831 -9153.5338 -9153.5338 252.1722 252.1722 93049.697 93049.697 -1256.5557 -1256.5557 648000 -9025.2987 -9025.2987 -9156.9034 -9156.9034 254.59813 254.59813 93000.111 93000.111 999.29819 999.29819 Loop time of 43.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.220 hours/ns, 22.732 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.576 | 43.576 | 43.576 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08605 | 0.08605 | 0.08605 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28956 | 0.28956 | 0.28956 | 0.0 | 0.66 Other | | 0.04014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562086 ave 562086 max 562086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562086 Ave neighs/atom = 140.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.223325483068, Press = 1.32329493665047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 648000 -9025.2987 -9025.2987 -9156.9034 -9156.9034 254.59813 254.59813 93000.111 93000.111 999.29819 999.29819 649000 -9019.3581 -9019.3581 -9150.6086 -9150.6086 253.91303 253.91303 93057.472 93057.472 -2536.4886 -2536.4886 Loop time of 42.3818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.773 hours/ns, 23.595 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.956 | 41.956 | 41.956 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.30 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.56 Other | | 0.05996 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562578 ave 562578 max 562578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562578 Ave neighs/atom = 140.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.22542093393, Press = 1.31650471113819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 649000 -9019.3581 -9019.3581 -9150.6086 -9150.6086 253.91303 253.91303 93057.472 93057.472 -2536.4886 -2536.4886 650000 -9023.4033 -9023.4033 -9153.3952 -9153.3952 251.4781 251.4781 93014.588 93014.588 583.51955 583.51955 Loop time of 42.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.793 hours/ns, 23.555 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.904 | 41.904 | 41.904 | 0.0 | 98.70 Neigh | 0.038417 | 0.038417 | 0.038417 | 0.0 | 0.09 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37917 | 0.37917 | 0.37917 | 0.0 | 0.89 Other | | 0.01978 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562154 ave 562154 max 562154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562154 Ave neighs/atom = 140.538 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22598011577, Press = 1.33409122032637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 650000 -9023.4033 -9023.4033 -9153.3952 -9153.3952 251.4781 251.4781 93014.588 93014.588 583.51955 583.51955 651000 -9019.5132 -9019.5132 -9152.7484 -9152.7484 257.75253 257.75253 93136.801 93136.801 -982.9604 -982.9604 Loop time of 42.4027 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.779 hours/ns, 23.583 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.827 | 41.827 | 41.827 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065983 | 0.065983 | 0.065983 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44981 | 0.44981 | 0.44981 | 0.0 | 1.06 Other | | 0.06002 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562574 ave 562574 max 562574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562574 Ave neighs/atom = 140.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.227896073207, Press = 1.32559909949882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 651000 -9019.5132 -9019.5132 -9152.7484 -9152.7484 257.75253 257.75253 93136.801 93136.801 -982.9604 -982.9604 652000 -9021.8761 -9021.8761 -9153.7028 -9153.7028 255.02776 255.02776 93083.103 93083.103 913.15922 913.15922 Loop time of 47.578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.216 hours/ns, 21.018 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.999 | 46.999 | 46.999 | 0.0 | 98.78 Neigh | 0.013 | 0.013 | 0.013 | 0.0 | 0.03 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39906 | 0.39906 | 0.39906 | 0.0 | 0.84 Other | | 0.0403 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561514 ave 561514 max 561514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561514 Ave neighs/atom = 140.379 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.23046429942, Press = 1.32531983239546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 652000 -9021.8761 -9021.8761 -9153.7028 -9153.7028 255.02776 255.02776 93083.103 93083.103 913.15922 913.15922 653000 -9022.1189 -9022.1189 -9152.34 -9152.34 251.9217 251.9217 93165.356 93165.356 -1606.1601 -1606.1601 Loop time of 45.7367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.705 hours/ns, 21.864 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.219 | 45.219 | 45.219 | 0.0 | 98.87 Neigh | 0.018144 | 0.018144 | 0.018144 | 0.0 | 0.04 Comm | 0.1065 | 0.1065 | 0.1065 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35288 | 0.35288 | 0.35288 | 0.0 | 0.77 Other | | 0.04017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561362 ave 561362 max 561362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561362 Ave neighs/atom = 140.34 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.230900878139, Press = 1.35477453359841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 653000 -9022.1189 -9022.1189 -9152.34 -9152.34 251.9217 251.9217 93165.356 93165.356 -1606.1601 -1606.1601 654000 -9024.2317 -9024.2317 -9155.1755 -9155.1755 253.31959 253.31959 93036.82 93036.82 -833.85077 -833.85077 Loop time of 45.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.765 hours/ns, 21.762 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.593 | 45.593 | 45.593 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077543 | 0.077543 | 0.077543 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26216 | 0.26216 | 0.26216 | 0.0 | 0.57 Other | | 0.02031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561492 ave 561492 max 561492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561492 Ave neighs/atom = 140.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233033560149, Press = 1.33069809815684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 654000 -9024.2317 -9024.2317 -9155.1755 -9155.1755 253.31959 253.31959 93036.82 93036.82 -833.85077 -833.85077 655000 -9026.4965 -9026.4965 -9155.9053 -9155.9053 250.35006 250.35006 93156.4 93156.4 753.38331 753.38331 Loop time of 51.453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.293 hours/ns, 19.435 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.026 | 51.026 | 51.026 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076329 | 0.076329 | 0.076329 | 0.0 | 0.15 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.30093 | 0.30093 | 0.30093 | 0.0 | 0.58 Other | | 0.05017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562264 ave 562264 max 562264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562264 Ave neighs/atom = 140.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234988278241, Press = 1.3814753078135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 655000 -9026.4965 -9026.4965 -9155.9053 -9155.9053 250.35006 250.35006 93156.4 93156.4 753.38331 753.38331 656000 -9023.3058 -9023.3058 -9157.4649 -9157.4649 259.53999 259.53999 93138.815 93138.815 -1935.3517 -1935.3517 Loop time of 49.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.147 | 49.147 | 49.147 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38044 | 0.38044 | 0.38044 | 0.0 | 0.76 Other | | 0.08034 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561276 ave 561276 max 561276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561276 Ave neighs/atom = 140.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234390871132, Press = 1.3236698515644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 656000 -9023.3058 -9023.3058 -9157.4649 -9157.4649 259.53999 259.53999 93138.815 93138.815 -1935.3517 -1935.3517 657000 -9020.6196 -9020.6196 -9153.8981 -9153.8981 257.8362 257.8362 93086.156 93086.156 428.83146 428.83146 Loop time of 43.3386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.039 hours/ns, 23.074 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.859 | 42.859 | 42.859 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086576 | 0.086576 | 0.086576 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35297 | 0.35297 | 0.35297 | 0.0 | 0.81 Other | | 0.04013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561558 ave 561558 max 561558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561558 Ave neighs/atom = 140.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233613985122, Press = 1.36788060367126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 657000 -9020.6196 -9020.6196 -9153.8981 -9153.8981 257.8362 257.8362 93086.156 93086.156 428.83146 428.83146 658000 -9025.8735 -9025.8735 -9158.3978 -9158.3978 256.3774 256.3774 93133.726 93133.726 444.93978 444.93978 Loop time of 44.9597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.489 hours/ns, 22.242 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.49 | 44.49 | 44.49 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086832 | 0.086832 | 0.086832 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30262 | 0.30262 | 0.30262 | 0.0 | 0.67 Other | | 0.08013 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562134 ave 562134 max 562134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562134 Ave neighs/atom = 140.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234156810184, Press = 1.30747820290305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 658000 -9025.8735 -9025.8735 -9158.3978 -9158.3978 256.3774 256.3774 93133.726 93133.726 444.93978 444.93978 659000 -9020.1671 -9020.1671 -9153.3875 -9153.3875 257.72392 257.72392 93105.66 93105.66 -249.12893 -249.12893 Loop time of 45.6462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.680 hours/ns, 21.908 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.099 | 45.099 | 45.099 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40047 | 0.40047 | 0.40047 | 0.0 | 0.88 Other | | 0.0203 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561732 ave 561732 max 561732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561732 Ave neighs/atom = 140.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.23616913097, Press = 1.34257682889668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 659000 -9020.1671 -9020.1671 -9153.3875 -9153.3875 257.72392 257.72392 93105.66 93105.66 -249.12893 -249.12893 660000 -9025.8374 -9025.8374 -9155.0503 -9155.0503 249.97115 249.97115 93127.588 93127.588 -301.23519 -301.23519 Loop time of 45.9425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.766 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.534 | 45.534 | 45.534 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086327 | 0.086327 | 0.086327 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 0.57 Other | | 0.06023 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561874 ave 561874 max 561874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561874 Ave neighs/atom = 140.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.23650214504, Press = 1.34810345495568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 660000 -9025.8374 -9025.8374 -9155.0503 -9155.0503 249.97115 249.97115 93127.588 93127.588 -301.23519 -301.23519 661000 -9027.9152 -9027.9152 -9158.873 -9158.873 253.34681 253.34681 93114.344 93114.344 -360.70353 -360.70353 Loop time of 43.5686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.952 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.009 | 43.009 | 43.009 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37211 | 0.37211 | 0.37211 | 0.0 | 0.85 Other | | 0.06033 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561826 ave 561826 max 561826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561826 Ave neighs/atom = 140.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.236652060713, Press = 1.34437399208747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 661000 -9027.9152 -9027.9152 -9158.873 -9158.873 253.34681 253.34681 93114.344 93114.344 -360.70353 -360.70353 662000 -9023.9317 -9023.9317 -9154.5932 -9154.5932 252.77369 252.77369 93131.801 93131.801 1359.9235 1359.9235 Loop time of 41.6374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.566 hours/ns, 24.017 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.033 | 41.033 | 41.033 | 0.0 | 98.55 Neigh | 0.036434 | 0.036434 | 0.036434 | 0.0 | 0.09 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4407 | 0.4407 | 0.4407 | 0.0 | 1.06 Other | | 0.01993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561770 ave 561770 max 561770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561770 Ave neighs/atom = 140.442 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234045807123, Press = 1.31668465771785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 662000 -9023.9317 -9023.9317 -9154.5932 -9154.5932 252.77369 252.77369 93131.801 93131.801 1359.9235 1359.9235 663000 -9028.571 -9028.571 -9158.9631 -9158.9631 252.25234 252.25234 93126.422 93126.422 547.23033 547.23033 Loop time of 40.6024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.629 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.125 | 40.125 | 40.125 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046437 | 0.046437 | 0.046437 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 0.96 Other | | 0.04009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561852 ave 561852 max 561852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561852 Ave neighs/atom = 140.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.233203266768, Press = 1.33507838628378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 663000 -9028.571 -9028.571 -9158.9631 -9158.9631 252.25234 252.25234 93126.422 93126.422 547.23033 547.23033 664000 -9022.8112 -9022.8112 -9152.3996 -9152.3996 250.69746 250.69746 93212.673 93212.673 -2078.6429 -2078.6429 Loop time of 40.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.235 hours/ns, 24.725 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.079 | 40.079 | 40.079 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066573 | 0.066573 | 0.066573 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2601 | 0.2601 | 0.2601 | 0.0 | 0.64 Other | | 0.04018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561752 ave 561752 max 561752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561752 Ave neighs/atom = 140.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.231071014863, Press = 1.32029121867815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 664000 -9022.8112 -9022.8112 -9152.3996 -9152.3996 250.69746 250.69746 93212.673 93212.673 -2078.6429 -2078.6429 665000 -9025.1852 -9025.1852 -9155.7644 -9155.7644 252.6142 252.6142 93113.072 93113.072 1721.6229 1721.6229 Loop time of 38.3323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.648 hours/ns, 26.088 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.026 | 38.026 | 38.026 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066393 | 0.066393 | 0.066393 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19981 | 0.19981 | 0.19981 | 0.0 | 0.52 Other | | 0.04015 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560998 ave 560998 max 560998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560998 Ave neighs/atom = 140.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.230892365946, Press = 1.33427323129287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 665000 -9025.1852 -9025.1852 -9155.7644 -9155.7644 252.6142 252.6142 93113.072 93113.072 1721.6229 1721.6229 666000 -9020.4073 -9020.4073 -9155.1462 -9155.1462 260.66165 260.66165 93146.484 93146.484 -374.38571 -374.38571 Loop time of 42.336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.760 hours/ns, 23.621 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.927 | 41.927 | 41.927 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045993 | 0.045993 | 0.045993 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30272 | 0.30272 | 0.30272 | 0.0 | 0.72 Other | | 0.06015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561394 ave 561394 max 561394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561394 Ave neighs/atom = 140.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.231920086071, Press = 1.33067772205787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 666000 -9020.4073 -9020.4073 -9155.1462 -9155.1462 260.66165 260.66165 93146.484 93146.484 -374.38571 -374.38571 667000 -9025.6912 -9025.6912 -9155.228 -9155.228 250.59786 250.59786 93121.226 93121.226 -704.1699 -704.1699 Loop time of 41.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.535 hours/ns, 24.082 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.097 | 41.097 | 41.097 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086354 | 0.086354 | 0.086354 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30148 | 0.30148 | 0.30148 | 0.0 | 0.73 Other | | 0.0403 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561458 ave 561458 max 561458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561458 Ave neighs/atom = 140.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233010402492, Press = 1.35019084602505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 667000 -9025.6912 -9025.6912 -9155.228 -9155.228 250.59786 250.59786 93121.226 93121.226 -704.1699 -704.1699 668000 -9021.593 -9021.593 -9153.5518 -9153.5518 255.28319 255.28319 93129.587 93129.587 -1063.2907 -1063.2907 Loop time of 37.5859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.441 hours/ns, 26.606 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.131 | 37.131 | 37.131 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086597 | 0.086597 | 0.086597 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29162 | 0.29162 | 0.29162 | 0.0 | 0.78 Other | | 0.07617 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561860 ave 561860 max 561860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561860 Ave neighs/atom = 140.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235022006448, Press = 1.30410638105616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 668000 -9021.593 -9021.593 -9153.5518 -9153.5518 255.28319 255.28319 93129.587 93129.587 -1063.2907 -1063.2907 669000 -9027.8876 -9027.8876 -9159.15 -9159.15 253.936 253.936 93135.347 93135.347 530.42899 530.42899 Loop time of 34.5114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.587 hours/ns, 28.976 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.208 | 34.208 | 34.208 | 0.0 | 99.12 Neigh | 0.018263 | 0.018263 | 0.018263 | 0.0 | 0.05 Comm | 0.046034 | 0.046034 | 0.046034 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21928 | 0.21928 | 0.21928 | 0.0 | 0.64 Other | | 0.01972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561790 ave 561790 max 561790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561790 Ave neighs/atom = 140.447 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235789364187, Press = 1.31095449077248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 669000 -9027.8876 -9027.8876 -9159.15 -9159.15 253.936 253.936 93135.347 93135.347 530.42899 530.42899 670000 -9024.5725 -9024.5725 -9153.2973 -9153.2973 249.02697 249.02697 93168.957 93168.957 -743.38273 -743.38273 Loop time of 37.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.522 hours/ns, 26.400 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.422 | 37.422 | 37.422 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086727 | 0.086727 | 0.086727 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32949 | 0.32949 | 0.32949 | 0.0 | 0.87 Other | | 0.04012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561642 ave 561642 max 561642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561642 Ave neighs/atom = 140.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.235249372964, Press = 1.3040900149322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 670000 -9024.5725 -9024.5725 -9153.2973 -9153.2973 249.02697 249.02697 93168.957 93168.957 -743.38273 -743.38273 671000 -9026.0217 -9026.0217 -9156.1735 -9156.1735 251.78748 251.78748 93171.433 93171.433 -634.73357 -634.73357 Loop time of 35.6103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.892 hours/ns, 28.082 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.282 | 35.282 | 35.282 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20228 | 0.20228 | 0.20228 | 0.0 | 0.57 Other | | 0.02006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561504 ave 561504 max 561504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561504 Ave neighs/atom = 140.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233215284963, Press = 1.30148997657756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 671000 -9026.0217 -9026.0217 -9156.1735 -9156.1735 251.78748 251.78748 93171.433 93171.433 -634.73357 -634.73357 672000 -9029.0557 -9029.0557 -9158.1451 -9158.1451 249.73215 249.73215 93152.82 93152.82 2218.9152 2218.9152 Loop time of 34.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.456 hours/ns, 29.377 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.653 | 33.653 | 33.653 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086217 | 0.086217 | 0.086217 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26046 | 0.26046 | 0.26046 | 0.0 | 0.77 Other | | 0.03995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561490 ave 561490 max 561490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561490 Ave neighs/atom = 140.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.232510592713, Press = 1.30665390655885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 672000 -9029.0557 -9029.0557 -9158.1451 -9158.1451 249.73215 249.73215 93152.82 93152.82 2218.9152 2218.9152 673000 -9023.7796 -9023.7796 -9156.0815 -9156.0815 255.9471 255.9471 93138.062 93138.062 2269.8242 2269.8242 Loop time of 39.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.883 hours/ns, 25.523 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.682 | 38.682 | 38.682 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1461 | 0.1461 | 0.1461 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31182 | 0.31182 | 0.31182 | 0.0 | 0.80 Other | | 0.03981 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561552 ave 561552 max 561552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561552 Ave neighs/atom = 140.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.230991437688, Press = 1.34262192355397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 673000 -9023.7796 -9023.7796 -9156.0815 -9156.0815 255.9471 255.9471 93138.062 93138.062 2269.8242 2269.8242 674000 -9027.2451 -9027.2451 -9156.7117 -9156.7117 250.46203 250.46203 93206.674 93206.674 -1132.8154 -1132.8154 Loop time of 36.1931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.054 hours/ns, 27.630 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.809 | 35.809 | 35.809 | 0.0 | 98.94 Neigh | 0.015773 | 0.015773 | 0.015773 | 0.0 | 0.04 Comm | 0.086532 | 0.086532 | 0.086532 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24146 | 0.24146 | 0.24146 | 0.0 | 0.67 Other | | 0.04005 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561674 ave 561674 max 561674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561674 Ave neighs/atom = 140.418 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232099570988, Press = 1.29976888407482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 674000 -9027.2451 -9027.2451 -9156.7117 -9156.7117 250.46203 250.46203 93206.674 93206.674 -1132.8154 -1132.8154 675000 -9022.8201 -9022.8201 -9156.0174 -9156.0174 257.6792 257.6792 93222.788 93222.788 -2211.5189 -2211.5189 Loop time of 34.4949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.505 ns/day, 9.582 hours/ns, 28.990 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.106 | 34.106 | 34.106 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06606 | 0.06606 | 0.06606 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28245 | 0.28245 | 0.28245 | 0.0 | 0.82 Other | | 0.04015 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561132 ave 561132 max 561132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561132 Ave neighs/atom = 140.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232739515463, Press = 1.29030212771145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 675000 -9022.8201 -9022.8201 -9156.0174 -9156.0174 257.6792 257.6792 93222.788 93222.788 -2211.5189 -2211.5189 676000 -9027.9203 -9027.9203 -9158.0931 -9158.0931 251.8281 251.8281 93167.978 93167.978 -1990.6867 -1990.6867 Loop time of 33.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.388 hours/ns, 29.588 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.392 | 33.392 | 33.392 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066273 | 0.066273 | 0.066273 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31967 | 0.31967 | 0.31967 | 0.0 | 0.95 Other | | 0.01997 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561088 ave 561088 max 561088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561088 Ave neighs/atom = 140.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.233444145888, Press = 1.2760107956472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 676000 -9027.9203 -9027.9203 -9158.0931 -9158.0931 251.8281 251.8281 93167.978 93167.978 -1990.6867 -1990.6867 677000 -9025.6619 -9025.6619 -9155.6987 -9155.6987 251.56498 251.56498 93172.173 93172.173 -1774.1103 -1774.1103 Loop time of 37.4616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.406 hours/ns, 26.694 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.076 | 37.076 | 37.076 | 0.0 | 98.97 Neigh | 0.03804 | 0.03804 | 0.03804 | 0.0 | 0.10 Comm | 0.065996 | 0.065996 | 0.065996 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24088 | 0.24088 | 0.24088 | 0.0 | 0.64 Other | | 0.04028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561432 ave 561432 max 561432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561432 Ave neighs/atom = 140.358 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232216433947, Press = 1.27987395755135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 677000 -9025.6619 -9025.6619 -9155.6987 -9155.6987 251.56498 251.56498 93172.173 93172.173 -1774.1103 -1774.1103 678000 -9027.4209 -9027.4209 -9156.771 -9156.771 250.23638 250.23638 93244.24 93244.24 -1035.1333 -1035.1333 Loop time of 35.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.454 ns/day, 9.779 hours/ns, 28.405 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.848 | 34.848 | 34.848 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23085 | 0.23085 | 0.23085 | 0.0 | 0.66 Other | | 0.02009 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561478 ave 561478 max 561478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561478 Ave neighs/atom = 140.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.232991475177, Press = 1.30071004711878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 678000 -9027.4209 -9027.4209 -9156.771 -9156.771 250.23638 250.23638 93244.24 93244.24 -1035.1333 -1035.1333 679000 -9019.2563 -9019.2563 -9152.5424 -9152.5424 257.85085 257.85085 93230.343 93230.343 2317.6965 2317.6965 Loop time of 38.3523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.653 hours/ns, 26.074 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.902 | 37.902 | 37.902 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16666 | 0.16666 | 0.16666 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26314 | 0.26314 | 0.26314 | 0.0 | 0.69 Other | | 0.02014 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560824 ave 560824 max 560824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560824 Ave neighs/atom = 140.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234817590423, Press = 1.30095444717174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 679000 -9019.2563 -9019.2563 -9152.5424 -9152.5424 257.85085 257.85085 93230.343 93230.343 2317.6965 2317.6965 680000 -9028.7808 -9028.7808 -9160.0545 -9160.0545 253.9578 253.9578 93230.446 93230.446 -1842.8851 -1842.8851 Loop time of 33.1729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.805 | 32.805 | 32.805 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086214 | 0.086214 | 0.086214 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24125 | 0.24125 | 0.24125 | 0.0 | 0.73 Other | | 0.03997 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561234 ave 561234 max 561234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561234 Ave neighs/atom = 140.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.235725984285, Press = 1.28699511870441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 680000 -9028.7808 -9028.7808 -9160.0545 -9160.0545 253.9578 253.9578 93230.446 93230.446 -1842.8851 -1842.8851 681000 -9027.533 -9027.533 -9157.0773 -9157.0773 250.61229 250.61229 93230.773 93230.773 -4516.4781 -4516.4781 Loop time of 34.9518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.709 hours/ns, 28.611 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.564 | 34.564 | 34.564 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085992 | 0.085992 | 0.085992 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28129 | 0.28129 | 0.28129 | 0.0 | 0.80 Other | | 0.02006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561376 ave 561376 max 561376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561376 Ave neighs/atom = 140.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235094578144, Press = 1.25956673777513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 681000 -9027.533 -9027.533 -9157.0773 -9157.0773 250.61229 250.61229 93230.773 93230.773 -4516.4781 -4516.4781 682000 -9026.9004 -9026.9004 -9157.7963 -9157.7963 253.22695 253.22695 93164.585 93164.585 367.06297 367.06297 Loop time of 38.4019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.250 ns/day, 10.667 hours/ns, 26.040 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.914 | 37.914 | 37.914 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066363 | 0.066363 | 0.066363 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40096 | 0.40096 | 0.40096 | 0.0 | 1.04 Other | | 0.02016 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561254 ave 561254 max 561254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561254 Ave neighs/atom = 140.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232439139901, Press = 1.29461345422106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 682000 -9026.9004 -9026.9004 -9157.7963 -9157.7963 253.22695 253.22695 93164.585 93164.585 367.06297 367.06297 683000 -9028.3816 -9028.3816 -9160.1826 -9160.1826 254.97793 254.97793 93206.853 93206.853 2335.9657 2335.9657 Loop time of 37.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.427 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.553 | 37.553 | 37.553 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046093 | 0.046093 | 0.046093 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22029 | 0.22029 | 0.22029 | 0.0 | 0.58 Other | | 0.01993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561664 ave 561664 max 561664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561664 Ave neighs/atom = 140.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232101810131, Press = 1.33405996705915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 683000 -9028.3816 -9028.3816 -9160.1826 -9160.1826 254.97793 254.97793 93206.853 93206.853 2335.9657 2335.9657 684000 -9021.7833 -9021.7833 -9156.1753 -9156.1753 259.99047 259.99047 93231.497 93231.497 -33.191682 -33.191682 Loop time of 41.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.662 hours/ns, 23.819 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.516 | 41.516 | 41.516 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085708 | 0.085708 | 0.085708 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32064 | 0.32064 | 0.32064 | 0.0 | 0.76 Other | | 0.06004 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561182 ave 561182 max 561182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561182 Ave neighs/atom = 140.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.23269367965, Press = 1.26132445378109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 684000 -9021.7833 -9021.7833 -9156.1753 -9156.1753 259.99047 259.99047 93231.497 93231.497 -33.191682 -33.191682 685000 -9026.9987 -9026.9987 -9158.6791 -9158.6791 254.74458 254.74458 93229.273 93229.273 -385.1465 -385.1465 Loop time of 47.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.11 | 47.11 | 47.11 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065822 | 0.065822 | 0.065822 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32004 | 0.32004 | 0.32004 | 0.0 | 0.67 Other | | 0.05995 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561028 ave 561028 max 561028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561028 Ave neighs/atom = 140.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.233403418825, Press = 1.26509619628254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 685000 -9026.9987 -9026.9987 -9158.6791 -9158.6791 254.74458 254.74458 93229.273 93229.273 -385.1465 -385.1465 686000 -9028.975 -9028.975 -9158.7713 -9158.7713 251.09963 251.09963 93220.208 93220.208 -836.50186 -836.50186 Loop time of 48.6009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.500 hours/ns, 20.576 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.076 | 48.076 | 48.076 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31969 | 0.31969 | 0.31969 | 0.0 | 0.66 Other | | 0.03979 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561088 ave 561088 max 561088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561088 Ave neighs/atom = 140.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.231832375497, Press = 1.27142780381218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 686000 -9028.975 -9028.975 -9158.7713 -9158.7713 251.09963 251.09963 93220.208 93220.208 -836.50186 -836.50186 687000 -9024.4786 -9024.4786 -9158.3434 -9158.3434 258.97052 258.97052 93160.378 93160.378 287.01125 287.01125 Loop time of 50.3666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.991 hours/ns, 19.854 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.878 | 49.878 | 49.878 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30922 | 0.30922 | 0.30922 | 0.0 | 0.61 Other | | 0.05362 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561284 ave 561284 max 561284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561284 Ave neighs/atom = 140.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.230110855036, Press = 1.27064085919921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 687000 -9024.4786 -9024.4786 -9158.3434 -9158.3434 258.97052 258.97052 93160.378 93160.378 287.01125 287.01125 688000 -9025.6934 -9025.6934 -9157.6139 -9157.6139 255.20922 255.20922 93209.369 93209.369 -2233.6501 -2233.6501 Loop time of 49.8582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.850 hours/ns, 20.057 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.268 | 49.268 | 49.268 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085448 | 0.085448 | 0.085448 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46518 | 0.46518 | 0.46518 | 0.0 | 0.93 Other | | 0.03983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561414 ave 561414 max 561414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561414 Ave neighs/atom = 140.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.227658774238, Press = 1.21650395256083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 688000 -9025.6934 -9025.6934 -9157.6139 -9157.6139 255.20922 255.20922 93209.369 93209.369 -2233.6501 -2233.6501 689000 -9028.9637 -9028.9637 -9158.0468 -9158.0468 249.71994 249.71994 93149.752 93149.752 -1438.1228 -1438.1228 Loop time of 48.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.790 ns/day, 13.410 hours/ns, 20.714 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.77 | 47.77 | 47.77 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08926 | 0.08926 | 0.08926 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39783 | 0.39783 | 0.39783 | 0.0 | 0.82 Other | | 0.01999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561302 ave 561302 max 561302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561302 Ave neighs/atom = 140.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.225358192674, Press = 1.25113299207604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 689000 -9028.9637 -9028.9637 -9158.0468 -9158.0468 249.71994 249.71994 93149.752 93149.752 -1438.1228 -1438.1228 690000 -9028.1656 -9028.1656 -9156.9603 -9156.9603 249.16193 249.16193 93234.551 93234.551 -3337.9148 -3337.9148 Loop time of 50.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.024 hours/ns, 19.808 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.009 | 50.009 | 50.009 | 0.0 | 99.06 Neigh | 0.03863 | 0.03863 | 0.03863 | 0.0 | 0.08 Comm | 0.046117 | 0.046117 | 0.046117 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37148 | 0.37148 | 0.37148 | 0.0 | 0.74 Other | | 0.01995 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561094 ave 561094 max 561094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561094 Ave neighs/atom = 140.274 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.225822121495, Press = 1.25264384823714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 690000 -9028.1656 -9028.1656 -9156.9603 -9156.9603 249.16193 249.16193 93234.551 93234.551 -3337.9148 -3337.9148 691000 -9023.1083 -9023.1083 -9156.5878 -9156.5878 258.22519 258.22519 93125.892 93125.892 2472.5213 2472.5213 Loop time of 48.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.790 ns/day, 13.406 hours/ns, 20.720 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.772 | 47.772 | 47.772 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045978 | 0.045978 | 0.045978 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42501 | 0.42501 | 0.42501 | 0.0 | 0.88 Other | | 0.01988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561124 ave 561124 max 561124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561124 Ave neighs/atom = 140.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.226477048291, Press = 1.26927672953832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 691000 -9023.1083 -9023.1083 -9156.5878 -9156.5878 258.22519 258.22519 93125.892 93125.892 2472.5213 2472.5213 692000 -9028.7542 -9028.7542 -9160.3522 -9160.3522 254.58541 254.58541 93199.445 93199.445 -2260.4846 -2260.4846 Loop time of 47.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.199 hours/ns, 21.045 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.947 | 46.947 | 46.947 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13617 | 0.13617 | 0.13617 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39397 | 0.39397 | 0.39397 | 0.0 | 0.83 Other | | 0.04009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561708 ave 561708 max 561708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561708 Ave neighs/atom = 140.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.227541872662, Press = 1.21892850266915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 692000 -9028.7542 -9028.7542 -9160.3522 -9160.3522 254.58541 254.58541 93199.445 93199.445 -2260.4846 -2260.4846 693000 -9024.9104 -9024.9104 -9156.4928 -9156.4928 254.55504 254.55504 93203.983 93203.983 -193.00532 -193.00532 Loop time of 48.7987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.555 hours/ns, 20.492 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.303 | 48.303 | 48.303 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065559 | 0.065559 | 0.065559 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41013 | 0.41013 | 0.41013 | 0.0 | 0.84 Other | | 0.01975 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561464 ave 561464 max 561464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561464 Ave neighs/atom = 140.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.227870799683, Press = 1.2821397879729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 693000 -9024.9104 -9024.9104 -9156.4928 -9156.4928 254.55504 254.55504 93203.983 93203.983 -193.00532 -193.00532 694000 -9027.3153 -9027.3153 -9158.6113 -9158.6113 254.00091 254.00091 93045.901 93045.901 4104.6059 4104.6059 Loop time of 45.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.542 hours/ns, 22.147 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.734 | 44.734 | 44.734 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065656 | 0.065656 | 0.065656 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30617 | 0.30617 | 0.30617 | 0.0 | 0.68 Other | | 0.04625 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561228 ave 561228 max 561228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561228 Ave neighs/atom = 140.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.227435099067, Press = 1.25674449025715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 694000 -9027.3153 -9027.3153 -9158.6113 -9158.6113 254.00091 254.00091 93045.901 93045.901 4104.6059 4104.6059 695000 -9031.8911 -9031.8911 -9160.2433 -9160.2433 248.30595 248.30595 93139.665 93139.665 -579.67786 -579.67786 Loop time of 47.4123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.170 hours/ns, 21.092 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.934 | 46.934 | 46.934 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1355 | 0.1355 | 0.1355 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30349 | 0.30349 | 0.30349 | 0.0 | 0.64 Other | | 0.03971 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562564 ave 562564 max 562564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562564 Ave neighs/atom = 140.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.226439150545, Press = 1.25798517282555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 695000 -9031.8911 -9031.8911 -9160.2433 -9160.2433 248.30595 248.30595 93139.665 93139.665 -579.67786 -579.67786 696000 -9025.8039 -9025.8039 -9159.9901 -9159.9901 259.59222 259.59222 93200.343 93200.343 1379.7055 1379.7055 Loop time of 44.8347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.454 hours/ns, 22.304 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.371 | 44.371 | 44.371 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27865 | 0.27865 | 0.27865 | 0.0 | 0.62 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561800 ave 561800 max 561800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561800 Ave neighs/atom = 140.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.224847200702, Press = 1.23594358163789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 696000 -9025.8039 -9025.8039 -9159.9901 -9159.9901 259.59222 259.59222 93200.343 93200.343 1379.7055 1379.7055 697000 -9028.5223 -9028.5223 -9159.841 -9159.841 254.04503 254.04503 93153.659 93153.659 691.28907 691.28907 Loop time of 47.9164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.461 | 47.461 | 47.461 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085848 | 0.085848 | 0.085848 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34987 | 0.34987 | 0.34987 | 0.0 | 0.73 Other | | 0.02012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561306 ave 561306 max 561306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561306 Ave neighs/atom = 140.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222812072724, Press = 1.24834969099246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 697000 -9028.5223 -9028.5223 -9159.841 -9159.841 254.04503 254.04503 93153.659 93153.659 691.28907 691.28907 698000 -9027.7346 -9027.7346 -9159.1127 -9159.1127 254.1598 254.1598 93196.886 93196.886 -3219.0657 -3219.0657 Loop time of 53.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.748 hours/ns, 18.835 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.376 | 52.376 | 52.376 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18575 | 0.18575 | 0.18575 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43037 | 0.43037 | 0.43037 | 0.0 | 0.81 Other | | 0.0999 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561712 ave 561712 max 561712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561712 Ave neighs/atom = 140.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222642498516, Press = 1.24547008989003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 698000 -9027.7346 -9027.7346 -9159.1127 -9159.1127 254.1598 254.1598 93196.886 93196.886 -3219.0657 -3219.0657 699000 -9027.6741 -9027.6741 -9157.0333 -9157.0333 250.25411 250.25411 93224.135 93224.135 112.43367 112.43367 Loop time of 51.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.363 hours/ns, 19.340 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.08 | 51.08 | 51.08 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4798 | 0.4798 | 0.4798 | 0.0 | 0.93 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561392 ave 561392 max 561392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561392 Ave neighs/atom = 140.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.220337390738, Press = 1.22012607592334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 699000 -9027.6741 -9027.6741 -9157.0333 -9157.0333 250.25411 250.25411 93224.135 93224.135 112.43367 112.43367 700000 -9031.2788 -9031.2788 -9158.1355 -9158.1355 245.41302 245.41302 93186.835 93186.835 1928.6152 1928.6152 Loop time of 53.2581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.794 hours/ns, 18.776 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.502 | 52.502 | 52.502 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16584 | 0.16584 | 0.16584 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5702 | 0.5702 | 0.5702 | 0.0 | 1.07 Other | | 0.02011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561024 ave 561024 max 561024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561024 Ave neighs/atom = 140.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.21907740751, Press = 1.2204396834494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 700000 -9031.2788 -9031.2788 -9158.1355 -9158.1355 245.41302 245.41302 93186.835 93186.835 1928.6152 1928.6152 701000 -9025.7526 -9025.7526 -9156.503 -9156.503 252.94555 252.94555 93131.382 93131.382 -231.53546 -231.53546 Loop time of 51.9196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.422 hours/ns, 19.261 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.284 | 51.284 | 51.284 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40989 | 0.40989 | 0.40989 | 0.0 | 0.79 Other | | 0.1202 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561630 ave 561630 max 561630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561630 Ave neighs/atom = 140.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.217712223089, Press = 1.20584936517065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 701000 -9025.7526 -9025.7526 -9156.503 -9156.503 252.94555 252.94555 93131.382 93131.382 -231.53546 -231.53546 702000 -9032.0467 -9032.0467 -9159.63 -9159.63 246.81859 246.81859 93159.467 93159.467 45.112146 45.112146 Loop time of 51.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.69 | 50.69 | 50.69 | 0.0 | 99.02 Neigh | 0.038188 | 0.038188 | 0.038188 | 0.0 | 0.07 Comm | 0.085481 | 0.085481 | 0.085481 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34066 | 0.34066 | 0.34066 | 0.0 | 0.67 Other | | 0.03987 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561688 ave 561688 max 561688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561688 Ave neighs/atom = 140.422 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.2154132385, Press = 1.25408081421484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 702000 -9032.0467 -9032.0467 -9159.63 -9159.63 246.81859 246.81859 93159.467 93159.467 45.112146 45.112146 703000 -9028.3971 -9028.3971 -9159.8245 -9159.8245 254.25521 254.25521 93197.154 93197.154 -1982.741 -1982.741 Loop time of 51.559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.322 hours/ns, 19.395 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.092 | 51.092 | 51.092 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1055 | 0.1055 | 0.1055 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.322 | 0.322 | 0.322 | 0.0 | 0.62 Other | | 0.03982 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561840 ave 561840 max 561840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561840 Ave neighs/atom = 140.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.215707342645, Press = 1.21731146026388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 703000 -9028.3971 -9028.3971 -9159.8245 -9159.8245 254.25521 254.25521 93197.154 93197.154 -1982.741 -1982.741 704000 -9029.288 -9029.288 -9158.9745 -9158.9745 250.88736 250.88736 93159.822 93159.822 549.43406 549.43406 Loop time of 52.2204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.506 hours/ns, 19.150 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.658 | 51.658 | 51.658 | 0.0 | 98.92 Neigh | 0.03364 | 0.03364 | 0.03364 | 0.0 | 0.06 Comm | 0.095908 | 0.095908 | 0.095908 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41293 | 0.41293 | 0.41293 | 0.0 | 0.79 Other | | 0.02009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561514 ave 561514 max 561514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561514 Ave neighs/atom = 140.379 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21654695063, Press = 1.21793667940811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 704000 -9029.288 -9029.288 -9158.9745 -9158.9745 250.88736 250.88736 93159.822 93159.822 549.43406 549.43406 705000 -9025.7569 -9025.7569 -9156.8157 -9156.8157 253.54223 253.54223 93144.994 93144.994 777.35551 777.35551 Loop time of 52.2179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.505 hours/ns, 19.151 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.794 | 51.794 | 51.794 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065876 | 0.065876 | 0.065876 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31758 | 0.31758 | 0.31758 | 0.0 | 0.61 Other | | 0.04004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561454 ave 561454 max 561454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561454 Ave neighs/atom = 140.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.218812574883, Press = 1.24737646726069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 705000 -9025.7569 -9025.7569 -9156.8157 -9156.8157 253.54223 253.54223 93144.994 93144.994 777.35551 777.35551 706000 -9028.4336 -9028.4336 -9158.1466 -9158.1466 250.93867 250.93867 93155.789 93155.789 99.992917 99.992917 Loop time of 52.5493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.597 hours/ns, 19.030 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.975 | 51.975 | 51.975 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40821 | 0.40821 | 0.40821 | 0.0 | 0.78 Other | | 0.06003 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561600 ave 561600 max 561600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561600 Ave neighs/atom = 140.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.219599943761, Press = 1.24487213374731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 706000 -9028.4336 -9028.4336 -9158.1466 -9158.1466 250.93867 250.93867 93155.789 93155.789 99.992917 99.992917 707000 -9029.0205 -9029.0205 -9159.2305 -9159.2305 251.90005 251.90005 93101.455 93101.455 1983.3744 1983.3744 Loop time of 53.7763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.938 hours/ns, 18.596 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.265 | 53.265 | 53.265 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13622 | 0.13622 | 0.13622 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3154 | 0.3154 | 0.3154 | 0.0 | 0.59 Other | | 0.05996 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561700 ave 561700 max 561700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561700 Ave neighs/atom = 140.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.219919932416, Press = 1.24437429110139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 707000 -9029.0205 -9029.0205 -9159.2305 -9159.2305 251.90005 251.90005 93101.455 93101.455 1983.3744 1983.3744 708000 -9029.2381 -9029.2381 -9160.2272 -9160.2272 253.40731 253.40731 93153.827 93153.827 -572.85193 -572.85193 Loop time of 52.2639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.518 hours/ns, 19.134 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.69 | 51.69 | 51.69 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17549 | 0.17549 | 0.17549 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37908 | 0.37908 | 0.37908 | 0.0 | 0.73 Other | | 0.01972 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561916 ave 561916 max 561916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561916 Ave neighs/atom = 140.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.218922132414, Press = 1.22713083528482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 708000 -9029.2381 -9029.2381 -9160.2272 -9160.2272 253.40731 253.40731 93153.827 93153.827 -572.85193 -572.85193 709000 -9029.0046 -9029.0046 -9160.1647 -9160.1647 253.7382 253.7382 93163.796 93163.796 -684.85225 -684.85225 Loop time of 52.1692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.491 hours/ns, 19.168 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.658 | 51.658 | 51.658 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32713 | 0.32713 | 0.32713 | 0.0 | 0.63 Other | | 0.06823 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561656 ave 561656 max 561656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561656 Ave neighs/atom = 140.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.219701486973, Press = 1.24126945627606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 709000 -9029.0046 -9029.0046 -9160.1647 -9160.1647 253.7382 253.7382 93163.796 93163.796 -684.85225 -684.85225 710000 -9029.2326 -9029.2326 -9161.1174 -9161.1174 255.14002 255.14002 93151.086 93151.086 1994.9264 1994.9264 Loop time of 48.6433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.512 hours/ns, 20.558 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.994 | 47.994 | 47.994 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15603 | 0.15603 | 0.15603 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43296 | 0.43296 | 0.43296 | 0.0 | 0.89 Other | | 0.06015 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561674 ave 561674 max 561674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561674 Ave neighs/atom = 140.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22030212901, Press = 1.26328102332884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 710000 -9029.2326 -9029.2326 -9161.1174 -9161.1174 255.14002 255.14002 93151.086 93151.086 1994.9264 1994.9264 711000 -9028.6369 -9028.6369 -9160.7116 -9160.7116 255.50748 255.50748 93235.004 93235.004 -378.93699 -378.93699 Loop time of 48.072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.353 hours/ns, 20.802 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.602 | 47.602 | 47.602 | 0.0 | 99.02 Neigh | 0.058347 | 0.058347 | 0.058347 | 0.0 | 0.12 Comm | 0.046031 | 0.046031 | 0.046031 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32565 | 0.32565 | 0.32565 | 0.0 | 0.68 Other | | 0.03999 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560964 ave 560964 max 560964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560964 Ave neighs/atom = 140.241 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22046064196, Press = 1.23865053574773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 711000 -9028.6369 -9028.6369 -9160.7116 -9160.7116 255.50748 255.50748 93235.004 93235.004 -378.93699 -378.93699 712000 -9034.2245 -9034.2245 -9162.8182 -9162.8182 248.77318 248.77318 93187.522 93187.522 -1159.4352 -1159.4352 Loop time of 47.3729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.159 hours/ns, 21.109 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.794 | 46.794 | 46.794 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4424 | 0.4424 | 0.4424 | 0.0 | 0.93 Other | | 0.02017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561196 ave 561196 max 561196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561196 Ave neighs/atom = 140.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.218621527287, Press = 1.21565779227392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 712000 -9034.2245 -9034.2245 -9162.8182 -9162.8182 248.77318 248.77318 93187.522 93187.522 -1159.4352 -1159.4352 713000 -9026.5634 -9026.5634 -9159.8623 -9159.8623 257.87581 257.87581 93140.521 93140.521 -302.96793 -302.96793 Loop time of 46.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.786 hours/ns, 21.724 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.322 | 45.322 | 45.322 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18646 | 0.18646 | 0.18646 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46329 | 0.46329 | 0.46329 | 0.0 | 1.01 Other | | 0.05996 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561482 ave 561482 max 561482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561482 Ave neighs/atom = 140.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.21677972441, Press = 1.21965057340064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 713000 -9026.5634 -9026.5634 -9159.8623 -9159.8623 257.87581 257.87581 93140.521 93140.521 -302.96793 -302.96793 714000 -9030.2401 -9030.2401 -9162.7209 -9162.7209 256.29324 256.29324 93229.151 93229.151 566.47436 566.47436 Loop time of 55.2984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.361 hours/ns, 18.084 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.709 | 54.709 | 54.709 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086182 | 0.086182 | 0.086182 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48243 | 0.48243 | 0.48243 | 0.0 | 0.87 Other | | 0.02029 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561762 ave 561762 max 561762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561762 Ave neighs/atom = 140.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.218050283247, Press = 1.23324549024399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 714000 -9030.2401 -9030.2401 -9162.7209 -9162.7209 256.29324 256.29324 93229.151 93229.151 566.47436 566.47436 715000 -9025.1853 -9025.1853 -9156.8141 -9156.8141 254.64486 254.64486 93157.942 93157.942 -2693.3267 -2693.3267 Loop time of 53.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.909 hours/ns, 18.631 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.233 | 53.233 | 53.233 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.49 Other | | 0.0303 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560984 ave 560984 max 560984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560984 Ave neighs/atom = 140.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.218841229042, Press = 1.19216173864614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 715000 -9025.1853 -9025.1853 -9156.8141 -9156.8141 254.64486 254.64486 93157.942 93157.942 -2693.3267 -2693.3267 716000 -9031.0078 -9031.0078 -9159.301 -9159.301 248.19199 248.19199 93205.744 93205.744 -716.04092 -716.04092 Loop time of 54.2699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.075 hours/ns, 18.426 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.75 | 53.75 | 53.75 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086151 | 0.086151 | 0.086151 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34445 | 0.34445 | 0.34445 | 0.0 | 0.63 Other | | 0.08916 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561466 ave 561466 max 561466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561466 Ave neighs/atom = 140.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22112696374, Press = 1.19527874047909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 716000 -9031.0078 -9031.0078 -9159.301 -9159.301 248.19199 248.19199 93205.744 93205.744 -716.04092 -716.04092 717000 -9027.9032 -9027.9032 -9159.6999 -9159.6999 254.96963 254.96963 93133.706 93133.706 -100.17109 -100.17109 Loop time of 53.7655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.935 hours/ns, 18.599 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.195 | 53.195 | 53.195 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40724 | 0.40724 | 0.40724 | 0.0 | 0.76 Other | | 0.04038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561178 ave 561178 max 561178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561178 Ave neighs/atom = 140.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.220990125558, Press = 1.2608255889876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 717000 -9027.9032 -9027.9032 -9159.6999 -9159.6999 254.96963 254.96963 93133.706 93133.706 -100.17109 -100.17109 718000 -9029.0741 -9029.0741 -9158.0035 -9158.0035 249.42277 249.42277 93104.869 93104.869 1486.4579 1486.4579 Loop time of 51.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.182 hours/ns, 19.587 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.474 | 50.474 | 50.474 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096127 | 0.096127 | 0.096127 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44423 | 0.44423 | 0.44423 | 0.0 | 0.87 Other | | 0.04008 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561830 ave 561830 max 561830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561830 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21848207017, Press = 1.2165665178708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 718000 -9029.0741 -9029.0741 -9158.0035 -9158.0035 249.42277 249.42277 93104.869 93104.869 1486.4579 1486.4579 719000 -9030.9715 -9030.9715 -9158.7048 -9158.7048 247.10871 247.10871 93213.954 93213.954 -786.60461 -786.60461 Loop time of 53.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.737 hours/ns, 18.849 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.536 | 52.536 | 52.536 | 0.0 | 99.03 Neigh | 0.038744 | 0.038744 | 0.038744 | 0.0 | 0.07 Comm | 0.086472 | 0.086472 | 0.086472 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35143 | 0.35143 | 0.35143 | 0.0 | 0.66 Other | | 0.04014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561828 ave 561828 max 561828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561828 Ave neighs/atom = 140.457 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.217327878567, Press = 1.19071492438791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 719000 -9030.9715 -9030.9715 -9158.7048 -9158.7048 247.10871 247.10871 93213.954 93213.954 -786.60461 -786.60461 720000 -9026.6283 -9026.6283 -9159.6976 -9159.6976 257.43163 257.43163 93218.355 93218.355 -1784.1651 -1784.1651 Loop time of 52.982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.717 hours/ns, 18.874 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.516 | 52.516 | 52.516 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085799 | 0.085799 | 0.085799 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36018 | 0.36018 | 0.36018 | 0.0 | 0.68 Other | | 0.0199 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561296 ave 561296 max 561296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561296 Ave neighs/atom = 140.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21708900937, Press = 1.1983637235558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 720000 -9026.6283 -9026.6283 -9159.6976 -9159.6976 257.43163 257.43163 93218.355 93218.355 -1784.1651 -1784.1651 721000 -9024.2237 -9024.2237 -9156.8113 -9156.8113 256.49963 256.49963 93095.703 93095.703 2150.8024 2150.8024 Loop time of 52.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.844 | 51.844 | 51.844 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23141 | 0.23141 | 0.23141 | 0.0 | 0.44 Other | | 0.02012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561190 ave 561190 max 561190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561190 Ave neighs/atom = 140.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.217026309234, Press = 1.21239979219084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 721000 -9024.2237 -9024.2237 -9156.8113 -9156.8113 256.49963 256.49963 93095.703 93095.703 2150.8024 2150.8024 722000 -9029.4471 -9029.4471 -9159.5517 -9159.5517 251.69611 251.69611 93172.143 93172.143 -497.64461 -497.64461 Loop time of 50.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.000 hours/ns, 19.842 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.991 | 49.991 | 49.991 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066111 | 0.066111 | 0.066111 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32178 | 0.32178 | 0.32178 | 0.0 | 0.64 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562024 ave 562024 max 562024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562024 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.219090357644, Press = 1.17656975112655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 722000 -9029.4471 -9029.4471 -9159.5517 -9159.5517 251.69611 251.69611 93172.143 93172.143 -497.64461 -497.64461 723000 -9028.36 -9028.36 -9160.1729 -9160.1729 255.00102 255.00102 93164.351 93164.351 -1042.3893 -1042.3893 Loop time of 52.6424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.623 hours/ns, 18.996 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.094 | 52.094 | 52.094 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14672 | 0.14672 | 0.14672 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32148 | 0.32148 | 0.32148 | 0.0 | 0.61 Other | | 0.08025 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561626 ave 561626 max 561626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561626 Ave neighs/atom = 140.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.218597305399, Press = 1.15011098758211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 723000 -9028.36 -9028.36 -9160.1729 -9160.1729 255.00102 255.00102 93164.351 93164.351 -1042.3893 -1042.3893 724000 -9033.3342 -9033.3342 -9160.8597 -9160.8597 246.70663 246.70663 93220.3 93220.3 -1568.2654 -1568.2654 Loop time of 49.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.805 hours/ns, 20.121 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.171 | 49.171 | 49.171 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.21 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.40134 | 0.40134 | 0.40134 | 0.0 | 0.81 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561458 ave 561458 max 561458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561458 Ave neighs/atom = 140.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.217214087855, Press = 1.19983665539267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 724000 -9033.3342 -9033.3342 -9160.8597 -9160.8597 246.70663 246.70663 93220.3 93220.3 -1568.2654 -1568.2654 725000 -9029.3078 -9029.3078 -9159.0369 -9159.0369 250.96977 250.96977 93173.312 93173.312 523.45587 523.45587 Loop time of 51.6501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.361 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.207 | 51.207 | 51.207 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081031 | 0.081031 | 0.081031 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 0.62 Other | | 0.04031 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561258 ave 561258 max 561258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561258 Ave neighs/atom = 140.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.216262341051, Press = 1.19567820860418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 725000 -9029.3078 -9029.3078 -9159.0369 -9159.0369 250.96977 250.96977 93173.312 93173.312 523.45587 523.45587 726000 -9030.0032 -9030.0032 -9160.9222 -9160.9222 253.27174 253.27174 93184.972 93184.972 -338.46224 -338.46224 Loop time of 51.7524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.376 hours/ns, 19.323 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.232 | 51.232 | 51.232 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33471 | 0.33471 | 0.33471 | 0.0 | 0.65 Other | | 0.04021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561762 ave 561762 max 561762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561762 Ave neighs/atom = 140.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.213483282685, Press = 1.21230937499535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 726000 -9030.0032 -9030.0032 -9160.9222 -9160.9222 253.27174 253.27174 93184.972 93184.972 -338.46224 -338.46224 727000 -9030.2912 -9030.2912 -9160.2529 -9160.2529 251.41974 251.41974 93220.773 93220.773 -1206.8687 -1206.8687 Loop time of 50.6103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.058 hours/ns, 19.759 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.139 | 50.139 | 50.139 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3024 | 0.3024 | 0.3024 | 0.0 | 0.60 Other | | 0.0407 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561404 ave 561404 max 561404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561404 Ave neighs/atom = 140.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.212602329323, Press = 1.20424467325341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 727000 -9030.2912 -9030.2912 -9160.2529 -9160.2529 251.41974 251.41974 93220.773 93220.773 -1206.8687 -1206.8687 728000 -9026.7403 -9026.7403 -9156.8913 -9156.8913 251.78596 251.78596 93204.321 93204.321 -1180.6743 -1180.6743 Loop time of 51.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.418 hours/ns, 19.266 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.397 | 51.397 | 51.397 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066399 | 0.066399 | 0.066399 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40226 | 0.40226 | 0.40226 | 0.0 | 0.77 Other | | 0.04011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561106 ave 561106 max 561106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561106 Ave neighs/atom = 140.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.210782209552, Press = 1.17023560103376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 728000 -9026.7403 -9026.7403 -9156.8913 -9156.8913 251.78596 251.78596 93204.321 93204.321 -1180.6743 -1180.6743 729000 -9032.8308 -9032.8308 -9162.1028 -9162.1028 250.08542 250.08542 93183.089 93183.089 1706.7059 1706.7059 Loop time of 49.4372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.733 hours/ns, 20.228 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.892 | 48.892 | 48.892 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39944 | 0.39944 | 0.39944 | 0.0 | 0.81 Other | | 0.03995 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561334 ave 561334 max 561334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561334 Ave neighs/atom = 140.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.209772684092, Press = 1.23193619728979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 729000 -9032.8308 -9032.8308 -9162.1028 -9162.1028 250.08542 250.08542 93183.089 93183.089 1706.7059 1706.7059 730000 -9028.9748 -9028.9748 -9160.3857 -9160.3857 254.22328 254.22328 93170.563 93170.563 -1742.2821 -1742.2821 Loop time of 49.055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.626 hours/ns, 20.385 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.476 | 48.476 | 48.476 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14628 | 0.14628 | 0.14628 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37218 | 0.37218 | 0.37218 | 0.0 | 0.76 Other | | 0.06021 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561574 ave 561574 max 561574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561574 Ave neighs/atom = 140.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.208129287938, Press = 1.17407127061103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 730000 -9028.9748 -9028.9748 -9160.3857 -9160.3857 254.22328 254.22328 93170.563 93170.563 -1742.2821 -1742.2821 731000 -9030.139 -9030.139 -9160.2592 -9160.2592 251.72626 251.72626 93083.892 93083.892 900.82395 900.82395 Loop time of 48.891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.581 hours/ns, 20.454 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.353 | 48.353 | 48.353 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13663 | 0.13663 | 0.13663 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38148 | 0.38148 | 0.38148 | 0.0 | 0.78 Other | | 0.02033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561774 ave 561774 max 561774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561774 Ave neighs/atom = 140.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.207129010952, Press = 1.16083610345893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 731000 -9030.139 -9030.139 -9160.2592 -9160.2592 251.72626 251.72626 93083.892 93083.892 900.82395 900.82395 732000 -9031.3528 -9031.3528 -9160.6435 -9160.6435 250.12169 250.12169 93148.502 93148.502 -2269.9383 -2269.9383 Loop time of 47.3881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.102 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.76 | 46.76 | 46.76 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15655 | 0.15655 | 0.15655 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43175 | 0.43175 | 0.43175 | 0.0 | 0.91 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562018 ave 562018 max 562018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562018 Ave neighs/atom = 140.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.206200189139, Press = 1.152177928205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 732000 -9031.3528 -9031.3528 -9160.6435 -9160.6435 250.12169 250.12169 93148.502 93148.502 -2269.9383 -2269.9383 733000 -9028.2318 -9028.2318 -9161.249 -9161.249 257.3308 257.3308 93185.176 93185.176 -1499.9657 -1499.9657 Loop time of 49.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.807 hours/ns, 20.119 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.226 | 49.226 | 49.226 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096446 | 0.096446 | 0.096446 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 0.73 Other | | 0.02011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561644 ave 561644 max 561644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561644 Ave neighs/atom = 140.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.204068296499, Press = 1.18784149842814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 733000 -9028.2318 -9028.2318 -9161.249 -9161.249 257.3308 257.3308 93185.176 93185.176 -1499.9657 -1499.9657 734000 -9029.711 -9029.711 -9161.1627 -9161.1627 254.30218 254.30218 93199.075 93199.075 327.73323 327.73323 Loop time of 48.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.650 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.95 | 47.95 | 47.95 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086263 | 0.086263 | 0.086263 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32947 | 0.32947 | 0.32947 | 0.0 | 0.68 Other | | 0.06004 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561520 ave 561520 max 561520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561520 Ave neighs/atom = 140.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.203108907615, Press = 1.15134045267705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 734000 -9029.711 -9029.711 -9161.1627 -9161.1627 254.30218 254.30218 93199.075 93199.075 327.73323 327.73323 735000 -9027.2619 -9027.2619 -9159.4894 -9159.4894 255.80308 255.80308 93156.998 93156.998 -1727.8786 -1727.8786 Loop time of 51.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.318 hours/ns, 19.400 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.14 | 51.14 | 51.14 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066622 | 0.066622 | 0.066622 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29976 | 0.29976 | 0.29976 | 0.0 | 0.58 Other | | 0.04043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561316 ave 561316 max 561316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561316 Ave neighs/atom = 140.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.202898826585, Press = 1.17840300467907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 735000 -9027.2619 -9027.2619 -9159.4894 -9159.4894 255.80308 255.80308 93156.998 93156.998 -1727.8786 -1727.8786 736000 -9027.3354 -9027.3354 -9160.5128 -9160.5128 257.64068 257.64068 93163.238 93163.238 725.13922 725.13922 Loop time of 58.5391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.261 hours/ns, 17.083 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.898 | 57.898 | 57.898 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086566 | 0.086566 | 0.086566 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45441 | 0.45441 | 0.45441 | 0.0 | 0.78 Other | | 0.1 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561616 ave 561616 max 561616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561616 Ave neighs/atom = 140.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.202368977284, Press = 1.17920701489001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 736000 -9027.3354 -9027.3354 -9160.5128 -9160.5128 257.64068 257.64068 93163.238 93163.238 725.13922 725.13922 737000 -9031.9541 -9031.9541 -9162.4998 -9162.4998 252.54955 252.54955 93108.102 93108.102 1056.3119 1056.3119 Loop time of 54.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.191 hours/ns, 18.286 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.179 | 54.179 | 54.179 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047379 | 0.047379 | 0.047379 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40097 | 0.40097 | 0.40097 | 0.0 | 0.73 Other | | 0.06061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561652 ave 561652 max 561652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561652 Ave neighs/atom = 140.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.202312299401, Press = 1.19212754639985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 737000 -9031.9541 -9031.9541 -9162.4998 -9162.4998 252.54955 252.54955 93108.102 93108.102 1056.3119 1056.3119 738000 -9026.7028 -9026.7028 -9160.0215 -9160.0215 257.91414 257.91414 93196.967 93196.967 -1770.5248 -1770.5248 Loop time of 51.4846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.301 hours/ns, 19.423 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.934 | 50.934 | 50.934 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086282 | 0.086282 | 0.086282 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 0.78 Other | | 0.06087 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562002 ave 562002 max 562002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562002 Ave neighs/atom = 140.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.202495367363, Press = 1.16834823463103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 738000 -9026.7028 -9026.7028 -9160.0215 -9160.0215 257.91414 257.91414 93196.967 93196.967 -1770.5248 -1770.5248 739000 -9028.9984 -9028.9984 -9161.0091 -9161.0091 255.38353 255.38353 93147.747 93147.747 469.98257 469.98257 Loop time of 55.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.545 hours/ns, 17.869 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.225 | 55.225 | 55.225 | 0.0 | 98.68 Neigh | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.11 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44135 | 0.44135 | 0.44135 | 0.0 | 0.79 Other | | 0.08015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561774 ave 561774 max 561774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561774 Ave neighs/atom = 140.444 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.202554619506, Press = 1.19951765429965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 739000 -9028.9984 -9028.9984 -9161.0091 -9161.0091 255.38353 255.38353 93147.747 93147.747 469.98257 469.98257 740000 -9026.6263 -9026.6263 -9158.8882 -9158.8882 255.86972 255.86972 93149.238 93149.238 -1015.7642 -1015.7642 Loop time of 53.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.770 hours/ns, 18.807 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.603 | 52.603 | 52.603 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38103 | 0.38103 | 0.38103 | 0.0 | 0.72 Other | | 0.08023 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561564 ave 561564 max 561564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561564 Ave neighs/atom = 140.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.201590435175, Press = 1.15948812470689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 740000 -9026.6263 -9026.6263 -9158.8882 -9158.8882 255.86972 255.86972 93149.238 93149.238 -1015.7642 -1015.7642 741000 -9033.0877 -9033.0877 -9161.7949 -9161.7949 248.99275 248.99275 93156.553 93156.553 -52.781097 -52.781097 Loop time of 53.1654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.768 hours/ns, 18.809 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.717 | 52.717 | 52.717 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30179 | 0.30179 | 0.30179 | 0.0 | 0.57 Other | | 0.08034 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561688 ave 561688 max 561688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561688 Ave neighs/atom = 140.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.200797478572, Press = 1.16762127100106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 741000 -9033.0877 -9033.0877 -9161.7949 -9161.7949 248.99275 248.99275 93156.553 93156.553 -52.781097 -52.781097 742000 -9030.7992 -9030.7992 -9162.6463 -9162.6463 255.06709 255.06709 93169.681 93169.681 -2439.2059 -2439.2059 Loop time of 53.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.928 | 52.928 | 52.928 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39882 | 0.39882 | 0.39882 | 0.0 | 0.75 Other | | 0.04003 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561656 ave 561656 max 561656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561656 Ave neighs/atom = 140.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.198297772579, Press = 1.15459738862477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 742000 -9030.7992 -9030.7992 -9162.6463 -9162.6463 255.06709 255.06709 93169.681 93169.681 -2439.2059 -2439.2059 743000 -9029.5853 -9029.5853 -9160.1851 -9160.1851 252.65412 252.65412 93187.34 93187.34 308.55106 308.55106 Loop time of 47.6785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.244 hours/ns, 20.974 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.14 | 47.14 | 47.14 | 0.0 | 98.87 Neigh | 0.016241 | 0.016241 | 0.016241 | 0.0 | 0.03 Comm | 0.066361 | 0.066361 | 0.066361 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43558 | 0.43558 | 0.43558 | 0.0 | 0.91 Other | | 0.02008 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561416 ave 561416 max 561416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561416 Ave neighs/atom = 140.354 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.197962475137, Press = 1.11563910692551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 743000 -9029.5853 -9029.5853 -9160.1851 -9160.1851 252.65412 252.65412 93187.34 93187.34 308.55106 308.55106 744000 -9029.0419 -9029.0419 -9159.7449 -9159.7449 252.8539 252.8539 93176.91 93176.91 -955.94845 -955.94845 Loop time of 42.989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.941 hours/ns, 23.262 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.485 | 42.485 | 42.485 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067435 | 0.067435 | 0.067435 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 0.90 Other | | 0.05023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561642 ave 561642 max 561642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561642 Ave neighs/atom = 140.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195514330822, Press = 1.14591624051567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 744000 -9029.0419 -9029.0419 -9159.7449 -9159.7449 252.8539 252.8539 93176.91 93176.91 -955.94845 -955.94845 745000 -9032.6493 -9032.6493 -9162.76 -9162.76 251.70797 251.70797 93169.83 93169.83 2965.5658 2965.5658 Loop time of 39.1291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.869 hours/ns, 25.556 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.691 | 38.691 | 38.691 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065992 | 0.065992 | 0.065992 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 0.90 Other | | 0.01999 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561540 ave 561540 max 561540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561540 Ave neighs/atom = 140.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.195388196991, Press = 1.152240175919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 745000 -9032.6493 -9032.6493 -9162.76 -9162.76 251.70797 251.70797 93169.83 93169.83 2965.5658 2965.5658 746000 -9028.2777 -9028.2777 -9158.7579 -9158.7579 252.42274 252.42274 93110.586 93110.586 -490.86132 -490.86132 Loop time of 38.0571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.276 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.739 | 37.739 | 37.739 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046336 | 0.046336 | 0.046336 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25142 | 0.25142 | 0.25142 | 0.0 | 0.66 Other | | 0.02011 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561550 ave 561550 max 561550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561550 Ave neighs/atom = 140.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193350707093, Press = 1.18845287647155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 746000 -9028.2777 -9028.2777 -9158.7579 -9158.7579 252.42274 252.42274 93110.586 93110.586 -490.86132 -490.86132 747000 -9032.8542 -9032.8542 -9162.5242 -9162.5242 250.85558 250.85558 93258.516 93258.516 1845.5147 1845.5147 Loop time of 42.667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.852 hours/ns, 23.437 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.337 | 42.337 | 42.337 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067951 | 0.067951 | 0.067951 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.24128 | 0.24128 | 0.24128 | 0.0 | 0.57 Other | | 0.02024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561754 ave 561754 max 561754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561754 Ave neighs/atom = 140.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192260180098, Press = 1.18665435373785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 747000 -9032.8542 -9032.8542 -9162.5242 -9162.5242 250.85558 250.85558 93258.516 93258.516 1845.5147 1845.5147 748000 -9028.1854 -9028.1854 -9160.6846 -9160.6846 256.3286 256.3286 93133.123 93133.123 -446.61052 -446.61052 Loop time of 49.2679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.686 hours/ns, 20.297 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.711 | 48.711 | 48.711 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084031 | 0.084031 | 0.084031 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 0.84 Other | | 0.06018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560746 ave 560746 max 560746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560746 Ave neighs/atom = 140.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190677695627, Press = 1.1934309640935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 748000 -9028.1854 -9028.1854 -9160.6846 -9160.6846 256.3286 256.3286 93133.123 93133.123 -446.61052 -446.61052 749000 -9031.3398 -9031.3398 -9163.5284 -9163.5284 255.72787 255.72787 93155.829 93155.829 -1782.9468 -1782.9468 Loop time of 46.8997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.028 hours/ns, 21.322 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.352 | 46.352 | 46.352 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14612 | 0.14612 | 0.14612 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.81 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561784 ave 561784 max 561784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561784 Ave neighs/atom = 140.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190558434631, Press = 1.13706782211432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 749000 -9031.3398 -9031.3398 -9163.5284 -9163.5284 255.72787 255.72787 93155.829 93155.829 -1782.9468 -1782.9468 750000 -9026.8007 -9026.8007 -9157.1503 -9157.1503 252.1701 252.1701 93143.742 93143.742 -35.809819 -35.809819 Loop time of 44.592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.387 hours/ns, 22.426 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.107 | 44.107 | 44.107 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081442 | 0.081442 | 0.081442 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32314 | 0.32314 | 0.32314 | 0.0 | 0.72 Other | | 0.08024 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561840 ave 561840 max 561840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561840 Ave neighs/atom = 140.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190482955405, Press = 1.13332924574335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 750000 -9026.8007 -9026.8007 -9157.1503 -9157.1503 252.1701 252.1701 93143.742 93143.742 -35.809819 -35.809819 751000 -9026.2485 -9026.2485 -9160.3558 -9160.3558 259.43974 259.43974 93169.787 93169.787 -3119.9958 -3119.9958 Loop time of 45.4782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.633 hours/ns, 21.989 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.839 | 44.839 | 44.839 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39428 | 0.39428 | 0.39428 | 0.0 | 0.87 Other | | 0.08033 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561854 ave 561854 max 561854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561854 Ave neighs/atom = 140.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190850563996, Press = 1.16369678907705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 751000 -9026.2485 -9026.2485 -9160.3558 -9160.3558 259.43974 259.43974 93169.787 93169.787 -3119.9958 -3119.9958 752000 -9029.6808 -9029.6808 -9160.2652 -9160.2652 252.62426 252.62426 93138.169 93138.169 1649.3972 1649.3972 Loop time of 47.3782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.161 hours/ns, 21.107 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.81 | 46.81 | 46.81 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12569 | 0.12569 | 0.12569 | 0.0 | 0.27 Output | 0.02009 | 0.02009 | 0.02009 | 0.0 | 0.04 Modify | 0.40266 | 0.40266 | 0.40266 | 0.0 | 0.85 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561688 ave 561688 max 561688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561688 Ave neighs/atom = 140.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190532630879, Press = 1.15890810803953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 752000 -9029.6808 -9029.6808 -9160.2652 -9160.2652 252.62426 252.62426 93138.169 93138.169 1649.3972 1649.3972 753000 -9030.1532 -9030.1532 -9159.4219 -9159.4219 250.07913 250.07913 93225.513 93225.513 789.98357 789.98357 Loop time of 46.5082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.919 hours/ns, 21.502 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.019 | 46.019 | 46.019 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065989 | 0.065989 | 0.065989 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3631 | 0.3631 | 0.3631 | 0.0 | 0.78 Other | | 0.05995 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561848 ave 561848 max 561848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561848 Ave neighs/atom = 140.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189806804428, Press = 1.12891893727826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 753000 -9030.1532 -9030.1532 -9159.4219 -9159.4219 250.07913 250.07913 93225.513 93225.513 789.98357 789.98357 754000 -9027.8819 -9027.8819 -9160.6032 -9160.6032 256.75829 256.75829 93157.789 93157.789 -118.34654 -118.34654 Loop time of 42.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.860 hours/ns, 23.422 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.154 | 42.154 | 42.154 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37313 | 0.37313 | 0.37313 | 0.0 | 0.87 Other | | 0.0414 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561056 ave 561056 max 561056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561056 Ave neighs/atom = 140.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189789752232, Press = 1.14398372441617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 754000 -9027.8819 -9027.8819 -9160.6032 -9160.6032 256.75829 256.75829 93157.789 93157.789 -118.34654 -118.34654 755000 -9032.9424 -9032.9424 -9160.7015 -9160.7015 247.15852 247.15852 93123.103 93123.103 -2568.8729 -2568.8729 Loop time of 42.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.735 | 41.735 | 41.735 | 0.0 | 98.83 Neigh | 0.037587 | 0.037587 | 0.037587 | 0.0 | 0.09 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31214 | 0.31214 | 0.31214 | 0.0 | 0.74 Other | | 0.03999 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561824 ave 561824 max 561824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561824 Ave neighs/atom = 140.456 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188468804444, Press = 1.15501337252561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 755000 -9032.9424 -9032.9424 -9160.7015 -9160.7015 247.15852 247.15852 93123.103 93123.103 -2568.8729 -2568.8729 756000 -9030.4774 -9030.4774 -9161.0902 -9161.0902 252.6793 252.6793 93186.726 93186.726 478.2915 478.2915 Loop time of 41.6093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.558 hours/ns, 24.033 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.081 | 41.081 | 41.081 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3623 | 0.3623 | 0.3623 | 0.0 | 0.87 Other | | 0.04018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561630 ave 561630 max 561630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561630 Ave neighs/atom = 140.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187707694206, Press = 1.10488017418302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 756000 -9030.4774 -9030.4774 -9161.0902 -9161.0902 252.6793 252.6793 93186.726 93186.726 478.2915 478.2915 757000 -9033.8021 -9033.8021 -9164.6 -9164.6 253.03758 253.03758 93152.696 93152.696 -472.01216 -472.01216 Loop time of 42.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.668 hours/ns, 23.807 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.607 | 41.607 | 41.607 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10607 | 0.10607 | 0.10607 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27115 | 0.27115 | 0.27115 | 0.0 | 0.65 Other | | 0.01993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561286 ave 561286 max 561286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561286 Ave neighs/atom = 140.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186043980717, Press = 1.14388350678389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 757000 -9033.8021 -9033.8021 -9164.6 -9164.6 253.03758 253.03758 93152.696 93152.696 -472.01216 -472.01216 758000 -9029.8086 -9029.8086 -9159.7774 -9159.7774 251.4334 251.4334 93187.665 93187.665 -1478.1149 -1478.1149 Loop time of 42.099 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.694 hours/ns, 23.754 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.541 | 41.541 | 41.541 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35175 | 0.35175 | 0.35175 | 0.0 | 0.84 Other | | 0.02003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561710 ave 561710 max 561710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561710 Ave neighs/atom = 140.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183751793411, Press = 1.11734977802651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 758000 -9029.8086 -9029.8086 -9159.7774 -9159.7774 251.4334 251.4334 93187.665 93187.665 -1478.1149 -1478.1149 759000 -9026.6013 -9026.6013 -9159.8575 -9159.8575 257.79318 257.79318 93133.131 93133.131 1231.9357 1231.9357 Loop time of 42.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.696 hours/ns, 23.751 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.598 | 41.598 | 41.598 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046006 | 0.046006 | 0.046006 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 1.00 Other | | 0.03979 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561604 ave 561604 max 561604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561604 Ave neighs/atom = 140.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18364699233, Press = 1.15259319023433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 759000 -9026.6013 -9026.6013 -9159.8575 -9159.8575 257.79318 257.79318 93133.131 93133.131 1231.9357 1231.9357 760000 -9031.6065 -9031.6065 -9161.8438 -9161.8438 251.9528 251.9528 93178.269 93178.269 -777.71294 -777.71294 Loop time of 39.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.179 ns/day, 11.012 hours/ns, 25.225 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.296 | 39.296 | 39.296 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046155 | 0.046155 | 0.046155 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26302 | 0.26302 | 0.26302 | 0.0 | 0.66 Other | | 0.03888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561900 ave 561900 max 561900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561900 Ave neighs/atom = 140.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18424127769, Press = 1.1269080727517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 760000 -9031.6065 -9031.6065 -9161.8438 -9161.8438 251.9528 251.9528 93178.269 93178.269 -777.71294 -777.71294 761000 -9029.1062 -9029.1062 -9163.0485 -9163.0485 259.12039 259.12039 93137.597 93137.597 522.21949 522.21949 Loop time of 48.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.373 hours/ns, 20.771 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.713 | 47.713 | 47.713 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28299 | 0.28299 | 0.28299 | 0.0 | 0.59 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561362 ave 561362 max 561362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561362 Ave neighs/atom = 140.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183984932706, Press = 1.09766485452096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 761000 -9029.1062 -9029.1062 -9163.0485 -9163.0485 259.12039 259.12039 93137.597 93137.597 522.21949 522.21949 762000 -9030.1308 -9030.1308 -9159.5748 -9159.5748 250.41817 250.41817 93196.256 93196.256 -310.95717 -310.95717 Loop time of 46.2995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.861 hours/ns, 21.598 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.687 | 45.687 | 45.687 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046474 | 0.046474 | 0.046474 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52563 | 0.52563 | 0.52563 | 0.0 | 1.14 Other | | 0.04006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561638 ave 561638 max 561638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561638 Ave neighs/atom = 140.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183813187523, Press = 1.13717546724553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 762000 -9030.1308 -9030.1308 -9159.5748 -9159.5748 250.41817 250.41817 93196.256 93196.256 -310.95717 -310.95717 763000 -9029.061 -9029.061 -9160.8408 -9160.8408 254.93698 254.93698 93087.138 93087.138 -1594.8491 -1594.8491 Loop time of 46.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.020 hours/ns, 21.335 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.261 | 46.261 | 46.261 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18686 | 0.18686 | 0.18686 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38377 | 0.38377 | 0.38377 | 0.0 | 0.82 Other | | 0.04041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561340 ave 561340 max 561340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561340 Ave neighs/atom = 140.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182605739823, Press = 1.13163562305653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 763000 -9029.061 -9029.061 -9160.8408 -9160.8408 254.93698 254.93698 93087.138 93087.138 -1594.8491 -1594.8491 764000 -9032.1625 -9032.1625 -9161.3505 -9161.3505 249.92304 249.92304 93083.664 93083.664 1619.5617 1619.5617 Loop time of 47.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.231 hours/ns, 20.994 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.204 | 47.204 | 47.204 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30531 | 0.30531 | 0.30531 | 0.0 | 0.64 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561956 ave 561956 max 561956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561956 Ave neighs/atom = 140.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181294484338, Press = 1.17423042556316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 764000 -9032.1625 -9032.1625 -9161.3505 -9161.3505 249.92304 249.92304 93083.664 93083.664 1619.5617 1619.5617 765000 -9028.2606 -9028.2606 -9161.73 -9161.73 258.20552 258.20552 93209.01 93209.01 -1753.6325 -1753.6325 Loop time of 44.3073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.308 hours/ns, 22.570 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.008 | 44.008 | 44.008 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21249 | 0.21249 | 0.21249 | 0.0 | 0.48 Other | | 0.04036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562310 ave 562310 max 562310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562310 Ave neighs/atom = 140.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18050316445, Press = 1.11677454275729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 765000 -9028.2606 -9028.2606 -9161.73 -9161.73 258.20552 258.20552 93209.01 93209.01 -1753.6325 -1753.6325 766000 -9026.6738 -9026.6738 -9161.8108 -9161.8108 261.43171 261.43171 93196.371 93196.371 -2452.8731 -2452.8731 Loop time of 44.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.442 hours/ns, 22.326 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.305 | 44.305 | 44.305 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 0.61 Other | | 0.05058 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561324 ave 561324 max 561324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561324 Ave neighs/atom = 140.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180467229514, Press = 1.12088275059811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 766000 -9026.6738 -9026.6738 -9161.8108 -9161.8108 261.43171 261.43171 93196.371 93196.371 -2452.8731 -2452.8731 767000 -9032.3367 -9032.3367 -9161.7696 -9161.7696 250.39668 250.39668 93159.227 93159.227 -939.34844 -939.34844 Loop time of 46.824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.357 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.298 | 46.298 | 46.298 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086876 | 0.086876 | 0.086876 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37883 | 0.37883 | 0.37883 | 0.0 | 0.81 Other | | 0.06033 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561244 ave 561244 max 561244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561244 Ave neighs/atom = 140.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182428314932, Press = 1.09014185567254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 767000 -9032.3367 -9032.3367 -9161.7696 -9161.7696 250.39668 250.39668 93159.227 93159.227 -939.34844 -939.34844 768000 -9030.1714 -9030.1714 -9162.3031 -9162.3031 255.61779 255.61779 93122.029 93122.029 1520.1304 1520.1304 Loop time of 46.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.845 hours/ns, 21.626 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.771 | 45.771 | 45.771 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087095 | 0.087095 | 0.087095 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32256 | 0.32256 | 0.32256 | 0.0 | 0.70 Other | | 0.06044 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561684 ave 561684 max 561684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561684 Ave neighs/atom = 140.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182502590273, Press = 1.13604621784604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 768000 -9030.1714 -9030.1714 -9162.3031 -9162.3031 255.61779 255.61779 93122.029 93122.029 1520.1304 1520.1304 769000 -9030.1586 -9030.1586 -9160.9546 -9160.9546 253.03363 253.03363 93159.478 93159.478 248.96619 248.96619 Loop time of 46.5818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.468 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.88 | 45.88 | 45.88 | 0.0 | 98.49 Neigh | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.26 Comm | 0.047619 | 0.047619 | 0.047619 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47536 | 0.47536 | 0.47536 | 0.0 | 1.02 Other | | 0.05672 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561806 ave 561806 max 561806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561806 Ave neighs/atom = 140.452 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18232268146, Press = 1.15475696024295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 769000 -9030.1586 -9030.1586 -9160.9546 -9160.9546 253.03363 253.03363 93159.478 93159.478 248.96619 248.96619 770000 -9036.2684 -9036.2684 -9165.2597 -9165.2597 249.54243 249.54243 93159.912 93159.912 -2831.7714 -2831.7714 Loop time of 42.3854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.774 hours/ns, 23.593 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.003 | 42.003 | 42.003 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08648 | 0.08648 | 0.08648 | 0.0 | 0.20 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.25577 | 0.25577 | 0.25577 | 0.0 | 0.60 Other | | 0.04023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561726 ave 561726 max 561726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561726 Ave neighs/atom = 140.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183141650884, Press = 1.08232907423689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 770000 -9036.2684 -9036.2684 -9165.2597 -9165.2597 249.54243 249.54243 93159.912 93159.912 -2831.7714 -2831.7714 771000 -9031.586 -9031.586 -9161.2317 -9161.2317 250.80831 250.80831 93163.825 93163.825 1316.3691 1316.3691 Loop time of 41.6868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.580 hours/ns, 23.988 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.266 | 41.266 | 41.266 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066598 | 0.066598 | 0.066598 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31436 | 0.31436 | 0.31436 | 0.0 | 0.75 Other | | 0.04016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561602 ave 561602 max 561602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561602 Ave neighs/atom = 140.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1846047697, Press = 1.10523846157895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 771000 -9031.586 -9031.586 -9161.2317 -9161.2317 250.80831 250.80831 93163.825 93163.825 1316.3691 1316.3691 772000 -9036.4946 -9036.4946 -9164.6457 -9164.6457 247.91696 247.91696 93111.113 93111.113 1589.7982 1589.7982 Loop time of 42.9025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.917 hours/ns, 23.309 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.413 | 42.413 | 42.413 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30228 | 0.30228 | 0.30228 | 0.0 | 0.70 Other | | 0.08053 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561690 ave 561690 max 561690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561690 Ave neighs/atom = 140.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184650888611, Press = 1.12141301764271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 772000 -9036.4946 -9036.4946 -9164.6457 -9164.6457 247.91696 247.91696 93111.113 93111.113 1589.7982 1589.7982 773000 -9039.3442 -9039.3442 -9167.9016 -9167.9016 248.703 248.703 93250.93 93250.93 -301.39339 -301.39339 Loop time of 43.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.239 | 43.239 | 43.239 | 0.0 | 98.97 Neigh | 0.038713 | 0.038713 | 0.038713 | 0.0 | 0.09 Comm | 0.067392 | 0.067392 | 0.067392 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30342 | 0.30342 | 0.30342 | 0.0 | 0.69 Other | | 0.04061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561606 ave 561606 max 561606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561606 Ave neighs/atom = 140.401 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184026580131, Press = 1.1115031848197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 773000 -9039.3442 -9039.3442 -9167.9016 -9167.9016 248.703 248.703 93250.93 93250.93 -301.39339 -301.39339 774000 -9033.7552 -9033.7552 -9163.8001 -9163.8001 251.58059 251.58059 93147.138 93147.138 3343.119 3343.119 Loop time of 40.0264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.118 hours/ns, 24.984 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.551 | 39.551 | 39.551 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22458 | 0.22458 | 0.22458 | 0.0 | 0.56 Other | | 0.08923 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561146 ave 561146 max 561146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561146 Ave neighs/atom = 140.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182146620164, Press = 1.11212082847397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 774000 -9033.7552 -9033.7552 -9163.8001 -9163.8001 251.58059 251.58059 93147.138 93147.138 3343.119 3343.119 775000 -9041.2118 -9041.2118 -9168.0414 -9168.0414 245.36051 245.36051 93278.675 93278.675 -2019.0754 -2019.0754 Loop time of 43.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.626 | 43.626 | 43.626 | 0.0 | 99.23 Neigh | 0.035888 | 0.035888 | 0.035888 | 0.0 | 0.08 Comm | 0.066824 | 0.066824 | 0.066824 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21367 | 0.21367 | 0.21367 | 0.0 | 0.49 Other | | 0.01992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561512 ave 561512 max 561512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561512 Ave neighs/atom = 140.378 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18114448711, Press = 1.12219175412192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 775000 -9041.2118 -9041.2118 -9168.0414 -9168.0414 245.36051 245.36051 93278.675 93278.675 -2019.0754 -2019.0754 776000 -9035.0525 -9035.0525 -9169.2675 -9169.2675 259.64796 259.64796 93143.727 93143.727 2489.1397 2489.1397 Loop time of 43.4996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.986 ns/day, 12.083 hours/ns, 22.989 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.123 | 43.123 | 43.123 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066463 | 0.066463 | 0.066463 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23556 | 0.23556 | 0.23556 | 0.0 | 0.54 Other | | 0.07493 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560632 ave 560632 max 560632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560632 Ave neighs/atom = 140.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179449339667, Press = 1.12601062124695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 776000 -9035.0525 -9035.0525 -9169.2675 -9169.2675 259.64796 259.64796 93143.727 93143.727 2489.1397 2489.1397 777000 -9035.7631 -9035.7631 -9167.1147 -9167.1147 254.10854 254.10854 93171.305 93171.305 531.82276 531.82276 Loop time of 41.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.651 hours/ns, 23.841 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.397 | 41.397 | 41.397 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36129 | 0.36129 | 0.36129 | 0.0 | 0.86 Other | | 0.08018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561902 ave 561902 max 561902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561902 Ave neighs/atom = 140.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18009827671, Press = 1.09869585857104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 777000 -9035.7631 -9035.7631 -9167.1147 -9167.1147 254.10854 254.10854 93171.305 93171.305 531.82276 531.82276 778000 -9039.8473 -9039.8473 -9169.0676 -9169.0676 249.98544 249.98544 93219.539 93219.539 1378.3326 1378.3326 Loop time of 40.6072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.280 hours/ns, 24.626 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.138 | 40.138 | 40.138 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0667 | 0.0667 | 0.0667 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34254 | 0.34254 | 0.34254 | 0.0 | 0.84 Other | | 0.06025 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561814 ave 561814 max 561814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561814 Ave neighs/atom = 140.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181655096009, Press = 1.09824854063841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 778000 -9039.8473 -9039.8473 -9169.0676 -9169.0676 249.98544 249.98544 93219.539 93219.539 1378.3326 1378.3326 779000 -9035.9737 -9035.9737 -9167.3449 -9167.3449 254.14641 254.14641 93226.95 93226.95 3920.4503 3920.4503 Loop time of 35.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.830 hours/ns, 28.259 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.006 | 35.006 | 35.006 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087366 | 0.087366 | 0.087366 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23273 | 0.23273 | 0.23273 | 0.0 | 0.66 Other | | 0.06055 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561050 ave 561050 max 561050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561050 Ave neighs/atom = 140.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182557782734, Press = 1.1155529787698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 779000 -9035.9737 -9035.9737 -9167.3449 -9167.3449 254.14641 254.14641 93226.95 93226.95 3920.4503 3920.4503 780000 -9039.4298 -9039.4298 -9166.8695 -9166.8695 246.54088 246.54088 93221.609 93221.609 2470.1939 2470.1939 Loop time of 51.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.314 hours/ns, 19.406 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.894 | 50.894 | 50.894 | 0.0 | 98.76 Neigh | 0.089134 | 0.089134 | 0.089134 | 0.0 | 0.17 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.38909 | 0.38909 | 0.38909 | 0.0 | 0.76 Other | | 0.03018 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560914 ave 560914 max 560914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560914 Ave neighs/atom = 140.228 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18369667807, Press = 1.07368085524817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 780000 -9039.4298 -9039.4298 -9166.8695 -9166.8695 246.54088 246.54088 93221.609 93221.609 2470.1939 2470.1939 781000 -9035.3079 -9035.3079 -9168.6277 -9168.6277 257.91621 257.91621 93278.451 93278.451 313.40508 313.40508 Loop time of 56.0306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.564 hours/ns, 17.847 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.348 | 55.348 | 55.348 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17688 | 0.17688 | 0.17688 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42972 | 0.42972 | 0.42972 | 0.0 | 0.77 Other | | 0.07629 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561132 ave 561132 max 561132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561132 Ave neighs/atom = 140.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183662742649, Press = 1.10060558024136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 781000 -9035.3079 -9035.3079 -9168.6277 -9168.6277 257.91621 257.91621 93278.451 93278.451 313.40508 313.40508 782000 -9041.3137 -9041.3137 -9169.7232 -9169.7232 248.41699 248.41699 93271.965 93271.965 678.18356 678.18356 Loop time of 52.5203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.589 hours/ns, 19.040 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.857 | 51.857 | 51.857 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47855 | 0.47855 | 0.47855 | 0.0 | 0.91 Other | | 0.05986 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560844 ave 560844 max 560844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560844 Ave neighs/atom = 140.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183715417006, Press = 1.10158734791153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 782000 -9041.3137 -9041.3137 -9169.7232 -9169.7232 248.41699 248.41699 93271.965 93271.965 678.18356 678.18356 783000 -9031.8856 -9031.8856 -9167.6072 -9167.6072 262.56263 262.56263 93369.293 93369.293 -502.88226 -502.88226 Loop time of 48.943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.595 hours/ns, 20.432 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.537 | 48.537 | 48.537 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058365 | 0.058365 | 0.058365 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26512 | 0.26512 | 0.26512 | 0.0 | 0.54 Other | | 0.08255 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561206 ave 561206 max 561206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561206 Ave neighs/atom = 140.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184749499263, Press = 1.08234811839424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 783000 -9031.8856 -9031.8856 -9167.6072 -9167.6072 262.56263 262.56263 93369.293 93369.293 -502.88226 -502.88226 784000 -9039.4394 -9039.4394 -9170.5379 -9170.5379 253.61886 253.61886 93315.082 93315.082 -59.211469 -59.211469 Loop time of 56.5196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.700 hours/ns, 17.693 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.014 | 56.014 | 56.014 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34437 | 0.34437 | 0.34437 | 0.0 | 0.61 Other | | 0.03977 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560186 ave 560186 max 560186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560186 Ave neighs/atom = 140.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186252616368, Press = 1.08252908201138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 784000 -9039.4394 -9039.4394 -9170.5379 -9170.5379 253.61886 253.61886 93315.082 93315.082 -59.211469 -59.211469 785000 -9038.7742 -9038.7742 -9169.5428 -9169.5428 252.98073 252.98073 93350.421 93350.421 134.61258 134.61258 Loop time of 49.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.622 hours/ns, 20.392 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.436 | 48.436 | 48.436 | 0.0 | 98.77 Neigh | 0.037562 | 0.037562 | 0.037562 | 0.0 | 0.08 Comm | 0.097641 | 0.097641 | 0.097641 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39425 | 0.39425 | 0.39425 | 0.0 | 0.80 Other | | 0.07341 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560474 ave 560474 max 560474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560474 Ave neighs/atom = 140.119 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185174951505, Press = 1.09381150852235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 785000 -9038.7742 -9038.7742 -9169.5428 -9169.5428 252.98073 252.98073 93350.421 93350.421 134.61258 134.61258 786000 -9039.4889 -9039.4889 -9169.918 -9169.918 252.3239 252.3239 93319.52 93319.52 -3019.1357 -3019.1357 Loop time of 54.6275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.174 hours/ns, 18.306 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.973 | 53.973 | 53.973 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095524 | 0.095524 | 0.095524 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53937 | 0.53937 | 0.53937 | 0.0 | 0.99 Other | | 0.0195 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560738 ave 560738 max 560738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560738 Ave neighs/atom = 140.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184436836123, Press = 1.11674888819803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 786000 -9039.4889 -9039.4889 -9169.918 -9169.918 252.3239 252.3239 93319.52 93319.52 -3019.1357 -3019.1357 787000 -9039.1832 -9039.1832 -9169.3764 -9169.3764 251.86744 251.86744 93341.247 93341.247 -2260.4364 -2260.4364 Loop time of 52.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.577 hours/ns, 19.055 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.854 | 51.854 | 51.854 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19035 | 0.19035 | 0.19035 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37256 | 0.37256 | 0.37256 | 0.0 | 0.71 Other | | 0.06175 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560742 ave 560742 max 560742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560742 Ave neighs/atom = 140.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183768066796, Press = 1.05736657120949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 787000 -9039.1832 -9039.1832 -9169.3764 -9169.3764 251.86744 251.86744 93341.247 93341.247 -2260.4364 -2260.4364 788000 -9042.2154 -9042.2154 -9172.8753 -9172.8753 252.77037 252.77037 93372.699 93372.699 -3268.6452 -3268.6452 Loop time of 48.7647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.546 hours/ns, 20.507 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.233 | 48.233 | 48.233 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071708 | 0.071708 | 0.071708 | 0.0 | 0.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41131 | 0.41131 | 0.41131 | 0.0 | 0.84 Other | | 0.04859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560632 ave 560632 max 560632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560632 Ave neighs/atom = 140.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18244709309, Press = 1.06032819225227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 788000 -9042.2154 -9042.2154 -9172.8753 -9172.8753 252.77037 252.77037 93372.699 93372.699 -3268.6452 -3268.6452 789000 -9037.7141 -9037.7141 -9170.5482 -9170.5482 256.97657 256.97657 93362.167 93362.167 -734.87869 -734.87869 Loop time of 47.484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.190 hours/ns, 21.060 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.94 | 46.94 | 46.94 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38049 | 0.38049 | 0.38049 | 0.0 | 0.80 Other | | 0.05289 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560086 ave 560086 max 560086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560086 Ave neighs/atom = 140.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181467473714, Press = 1.10398578405658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 789000 -9037.7141 -9037.7141 -9170.5482 -9170.5482 256.97657 256.97657 93362.167 93362.167 -734.87869 -734.87869 790000 -9040.1039 -9040.1039 -9169.6929 -9169.6929 250.6987 250.6987 93187.867 93187.867 1561.0045 1561.0045 Loop time of 47.8293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.286 hours/ns, 20.908 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.381 | 47.381 | 47.381 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1355 | 0.1355 | 0.1355 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26526 | 0.26526 | 0.26526 | 0.0 | 0.55 Other | | 0.04711 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560090 ave 560090 max 560090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560090 Ave neighs/atom = 140.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180920273437, Press = 1.10658167069438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 790000 -9040.1039 -9040.1039 -9169.6929 -9169.6929 250.6987 250.6987 93187.867 93187.867 1561.0045 1561.0045 791000 -9045.0788 -9045.0788 -9172.0252 -9172.0252 245.5864 245.5864 93297.459 93297.459 -362.74787 -362.74787 Loop time of 45.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.595 hours/ns, 22.055 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.71 | 44.71 | 44.71 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22601 | 0.22601 | 0.22601 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38579 | 0.38579 | 0.38579 | 0.0 | 0.85 Other | | 0.01988 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561504 ave 561504 max 561504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561504 Ave neighs/atom = 140.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181009247674, Press = 1.06398546023169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 791000 -9045.0788 -9045.0788 -9172.0252 -9172.0252 245.5864 245.5864 93297.459 93297.459 -362.74787 -362.74787 792000 -9038.8332 -9038.8332 -9169.0518 -9169.0518 251.91673 251.91673 93365.75 93365.75 212.67991 212.67991 Loop time of 48.5303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.481 hours/ns, 20.606 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.089 | 48.089 | 48.089 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27394 | 0.27394 | 0.27394 | 0.0 | 0.56 Other | | 0.03243 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560708 ave 560708 max 560708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560708 Ave neighs/atom = 140.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179741052115, Press = 1.08103870258481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 792000 -9038.8332 -9038.8332 -9169.0518 -9169.0518 251.91673 251.91673 93365.75 93365.75 212.67991 212.67991 793000 -9043.0181 -9043.0181 -9171.7857 -9171.7857 249.10962 249.10962 93308.962 93308.962 299.82041 299.82041 Loop time of 51.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.170 hours/ns, 19.603 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.535 | 50.535 | 50.535 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 0.21 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.34493 | 0.34493 | 0.34493 | 0.0 | 0.68 Other | | 0.02679 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560580 ave 560580 max 560580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560580 Ave neighs/atom = 140.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177716839788, Press = 1.07276131029384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 793000 -9043.0181 -9043.0181 -9171.7857 -9171.7857 249.10962 249.10962 93308.962 93308.962 299.82041 299.82041 794000 -9039.9721 -9039.9721 -9173.3233 -9173.3233 257.97703 257.97703 93307.922 93307.922 1688.1536 1688.1536 Loop time of 42.5294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.814 hours/ns, 23.513 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.986 | 41.986 | 41.986 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45231 | 0.45231 | 0.45231 | 0.0 | 1.06 Other | | 0.04593 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560694 ave 560694 max 560694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560694 Ave neighs/atom = 140.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177353124653, Press = 1.0701608593147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 794000 -9039.9721 -9039.9721 -9173.3233 -9173.3233 257.97703 257.97703 93307.922 93307.922 1688.1536 1688.1536 795000 -9036.9027 -9036.9027 -9168.3539 -9168.3539 254.30129 254.30129 93362.273 93362.273 -2080.1083 -2080.1083 Loop time of 32.9454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.151 hours/ns, 30.353 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.635 | 32.635 | 32.635 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22284 | 0.22284 | 0.22284 | 0.0 | 0.68 Other | | 0.04044 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560882 ave 560882 max 560882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560882 Ave neighs/atom = 140.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177863192675, Press = 1.08097990610762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 795000 -9036.9027 -9036.9027 -9168.3539 -9168.3539 254.30129 254.30129 93362.273 93362.273 -2080.1083 -2080.1083 796000 -9040.8622 -9040.8622 -9170.6292 -9170.6292 251.04318 251.04318 93267.469 93267.469 3994.4234 3994.4234 Loop time of 34.4666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.574 hours/ns, 29.014 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.04 | 34.04 | 34.04 | 0.0 | 98.76 Neigh | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.05 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26127 | 0.26127 | 0.26127 | 0.0 | 0.76 Other | | 0.02017 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560590 ave 560590 max 560590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560590 Ave neighs/atom = 140.148 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17738665125, Press = 1.06939086791076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 796000 -9040.8622 -9040.8622 -9170.6292 -9170.6292 251.04318 251.04318 93267.469 93267.469 3994.4234 3994.4234 797000 -9037.6875 -9037.6875 -9169.049 -9169.049 254.12776 254.12776 93371.672 93371.672 2170.9021 2170.9021 Loop time of 28.0276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.083 ns/day, 7.785 hours/ns, 35.679 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.768 | 27.768 | 27.768 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047646 | 0.047646 | 0.047646 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 0.68 Other | | 0.0206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561104 ave 561104 max 561104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561104 Ave neighs/atom = 140.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176343981405, Press = 1.10230894702629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 797000 -9037.6875 -9037.6875 -9169.049 -9169.049 254.12776 254.12776 93371.672 93371.672 2170.9021 2170.9021 798000 -9040.6266 -9040.6266 -9171.1742 -9171.1742 252.55331 252.55331 93359.033 93359.033 -832.64025 -832.64025 Loop time of 29.4494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.957 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.158 | 29.158 | 29.158 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067611 | 0.067611 | 0.067611 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20353 | 0.20353 | 0.20353 | 0.0 | 0.69 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560292 ave 560292 max 560292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560292 Ave neighs/atom = 140.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178275688909, Press = 1.06384125684653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 798000 -9040.6266 -9040.6266 -9171.1742 -9171.1742 252.55331 252.55331 93359.033 93359.033 -832.64025 -832.64025 799000 -9038.2096 -9038.2096 -9168.6185 -9168.6185 252.2848 252.2848 93435.985 93435.985 -1277.5291 -1277.5291 Loop time of 32.0256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.225 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.695 | 31.695 | 31.695 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066592 | 0.066592 | 0.066592 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22313 | 0.22313 | 0.22313 | 0.0 | 0.70 Other | | 0.04038 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560344 ave 560344 max 560344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560344 Ave neighs/atom = 140.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178638120138, Press = 1.05392773903597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 799000 -9038.2096 -9038.2096 -9168.6185 -9168.6185 252.2848 252.2848 93435.985 93435.985 -1277.5291 -1277.5291 800000 -9040.618 -9040.618 -9170.7274 -9170.7274 251.70544 251.70544 93368.837 93368.837 -1152.735 -1152.735 Loop time of 29.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.291 hours/ns, 33.505 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.577 | 29.577 | 29.577 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04705 | 0.04705 | 0.04705 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18152 | 0.18152 | 0.18152 | 0.0 | 0.61 Other | | 0.04031 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559926 ave 559926 max 559926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559926 Ave neighs/atom = 139.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180459458068, Press = 1.03688293034391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 800000 -9040.618 -9040.618 -9170.7274 -9170.7274 251.70544 251.70544 93368.837 93368.837 -1152.735 -1152.735 801000 -9038.4354 -9038.4354 -9170.4602 -9170.4602 255.41095 255.41095 93396.687 93396.687 -983.95288 -983.95288 Loop time of 31.6368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.788 hours/ns, 31.609 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.345 | 31.345 | 31.345 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069907 | 0.069907 | 0.069907 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.64 Other | | 0.02024 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560368 ave 560368 max 560368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560368 Ave neighs/atom = 140.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18144243306, Press = 1.06887112478533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 801000 -9038.4354 -9038.4354 -9170.4602 -9170.4602 255.41095 255.41095 93396.687 93396.687 -983.95288 -983.95288 802000 -9041.8924 -9041.8924 -9172.3059 -9172.3059 252.29383 252.29383 93319.583 93319.583 626.13555 626.13555 Loop time of 30.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.947 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.989 | 29.989 | 29.989 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24051 | 0.24051 | 0.24051 | 0.0 | 0.79 Other | | 0.02044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559988 ave 559988 max 559988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559988 Ave neighs/atom = 139.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183550752312, Press = 1.05579158410023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 802000 -9041.8924 -9041.8924 -9172.3059 -9172.3059 252.29383 252.29383 93319.583 93319.583 626.13555 626.13555 803000 -9037.2848 -9037.2848 -9171.0148 -9171.0148 258.70968 258.70968 93365.781 93365.781 -3040.632 -3040.632 Loop time of 30.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.850 ns/day, 8.420 hours/ns, 32.989 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.026 | 30.026 | 30.026 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046924 | 0.046924 | 0.046924 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.66 Other | | 0.03874 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560814 ave 560814 max 560814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560814 Ave neighs/atom = 140.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184556925572, Press = 1.04528291024747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 803000 -9037.2848 -9037.2848 -9171.0148 -9171.0148 258.70968 258.70968 93365.781 93365.781 -3040.632 -3040.632 804000 -9039.8026 -9039.8026 -9172.4413 -9172.4413 256.59854 256.59854 93360.231 93360.231 325.05725 325.05725 Loop time of 28.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.873 hours/ns, 35.282 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.078 | 28.078 | 28.078 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055022 | 0.055022 | 0.055022 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18966 | 0.18966 | 0.18966 | 0.0 | 0.67 Other | | 0.02036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560564 ave 560564 max 560564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560564 Ave neighs/atom = 140.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184590638378, Press = 1.0596789233989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 804000 -9039.8026 -9039.8026 -9172.4413 -9172.4413 256.59854 256.59854 93360.231 93360.231 325.05725 325.05725 805000 -9045.8863 -9045.8863 -9175.8951 -9175.8951 251.51091 251.51091 93470.463 93470.463 -1329.1754 -1329.1754 Loop time of 29.5483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.924 ns/day, 8.208 hours/ns, 33.843 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 98.87 Neigh | 0.038297 | 0.038297 | 0.038297 | 0.0 | 0.13 Comm | 0.073174 | 0.073174 | 0.073174 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.61 Other | | 0.04022 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559514 ave 559514 max 559514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559514 Ave neighs/atom = 139.879 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183294660651, Press = 1.06058792303015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 805000 -9045.8863 -9045.8863 -9175.8951 -9175.8951 251.51091 251.51091 93470.463 93470.463 -1329.1754 -1329.1754 806000 -9039.7852 -9039.7852 -9170.1413 -9170.1413 252.18273 252.18273 93391.065 93391.065 -2389.7953 -2389.7953 Loop time of 28.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.969 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.299 | 28.299 | 28.299 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047438 | 0.047438 | 0.047438 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.22957 | 0.22957 | 0.22957 | 0.0 | 0.80 Other | | 0.02091 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559746 ave 559746 max 559746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559746 Ave neighs/atom = 139.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182576232911, Press = 1.0272267816005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 806000 -9039.7852 -9039.7852 -9170.1413 -9170.1413 252.18273 252.18273 93391.065 93391.065 -2389.7953 -2389.7953 807000 -9047.2506 -9047.2506 -9176.1125 -9176.1125 249.29212 249.29212 93379.36 93379.36 2122.3614 2122.3614 Loop time of 25.703 on 1 procs for 1000 steps with 4000 atoms Performance: 3.361 ns/day, 7.140 hours/ns, 38.906 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.43 | 25.43 | 25.43 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047288 | 0.047288 | 0.047288 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2056 | 0.2056 | 0.2056 | 0.0 | 0.80 Other | | 0.02046 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560372 ave 560372 max 560372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560372 Ave neighs/atom = 140.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180940267741, Press = 1.04210703083303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 807000 -9047.2506 -9047.2506 -9176.1125 -9176.1125 249.29212 249.29212 93379.36 93379.36 2122.3614 2122.3614 808000 -9041.1206 -9041.1206 -9171.8362 -9171.8362 252.87826 252.87826 93345.208 93345.208 1917.1242 1917.1242 Loop time of 41.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.499 hours/ns, 24.157 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.958 | 40.958 | 40.958 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099224 | 0.099224 | 0.099224 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31854 | 0.31854 | 0.31854 | 0.0 | 0.77 Other | | 0.01973 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560536 ave 560536 max 560536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560536 Ave neighs/atom = 140.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179905576022, Press = 1.05536015232492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 808000 -9041.1206 -9041.1206 -9171.8362 -9171.8362 252.87826 252.87826 93345.208 93345.208 1917.1242 1917.1242 809000 -9035.1992 -9035.1992 -9170.461 -9170.461 261.67322 261.67322 93367.012 93367.012 182.38916 182.38916 Loop time of 49.4406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.734 hours/ns, 20.226 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.02 | 49.02 | 49.02 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078557 | 0.078557 | 0.078557 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27114 | 0.27114 | 0.27114 | 0.0 | 0.55 Other | | 0.07088 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560546 ave 560546 max 560546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560546 Ave neighs/atom = 140.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179914894905, Press = 1.04554460218554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 809000 -9035.1992 -9035.1992 -9170.461 -9170.461 261.67322 261.67322 93367.012 93367.012 182.38916 182.38916 810000 -9043.8027 -9043.8027 -9173.2879 -9173.2879 250.49798 250.49798 93371.211 93371.211 1034.6083 1034.6083 Loop time of 50.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.089 hours/ns, 19.715 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.168 | 50.168 | 50.168 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089538 | 0.089538 | 0.089538 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43038 | 0.43038 | 0.43038 | 0.0 | 0.85 Other | | 0.03338 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560506 ave 560506 max 560506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560506 Ave neighs/atom = 140.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181512701594, Press = 1.06000794922562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 810000 -9043.8027 -9043.8027 -9173.2879 -9173.2879 250.49798 250.49798 93371.211 93371.211 1034.6083 1034.6083 811000 -9044.035 -9044.035 -9172.8329 -9172.8329 249.16843 249.16843 93325.132 93325.132 -38.210519 -38.210519 Loop time of 36.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.391 ns/day, 10.036 hours/ns, 27.677 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.654 | 35.654 | 35.654 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086369 | 0.086369 | 0.086369 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3567 | 0.3567 | 0.3567 | 0.0 | 0.99 Other | | 0.0345 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560318 ave 560318 max 560318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560318 Ave neighs/atom = 140.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18258182402, Press = 1.03905024796836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 811000 -9044.035 -9044.035 -9172.8329 -9172.8329 249.16843 249.16843 93325.132 93325.132 -38.210519 -38.210519 812000 -9036.7639 -9036.7639 -9169.6812 -9169.6812 257.13762 257.13762 93333.228 93333.228 565.54452 565.54452 Loop time of 49.1387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.650 hours/ns, 20.351 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.647 | 48.647 | 48.647 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086218 | 0.086218 | 0.086218 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38534 | 0.38534 | 0.38534 | 0.0 | 0.78 Other | | 0.01975 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560592 ave 560592 max 560592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560592 Ave neighs/atom = 140.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183797450352, Press = 1.0539972144332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 812000 -9036.7639 -9036.7639 -9169.6812 -9169.6812 257.13762 257.13762 93333.228 93333.228 565.54452 565.54452 813000 -9042.6511 -9042.6511 -9173.4051 -9173.4051 252.9525 252.9525 93409.055 93409.055 -3909.5166 -3909.5166 Loop time of 45.7908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.720 hours/ns, 21.838 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.344 | 45.344 | 45.344 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32175 | 0.32175 | 0.32175 | 0.0 | 0.70 Other | | 0.08005 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560642 ave 560642 max 560642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560642 Ave neighs/atom = 140.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184823269628, Press = 1.02542179951145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 813000 -9042.6511 -9042.6511 -9173.4051 -9173.4051 252.9525 252.9525 93409.055 93409.055 -3909.5166 -3909.5166 814000 -9037.3211 -9037.3211 -9168.3682 -9168.3682 253.51954 253.51954 93335.168 93335.168 385.45526 385.45526 Loop time of 34.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.697 hours/ns, 28.647 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.566 | 34.566 | 34.566 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066907 | 0.066907 | 0.066907 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25478 | 0.25478 | 0.25478 | 0.0 | 0.73 Other | | 0.02006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560182 ave 560182 max 560182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560182 Ave neighs/atom = 140.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186726235359, Press = 1.0487709970276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 814000 -9037.3211 -9037.3211 -9168.3682 -9168.3682 253.51954 253.51954 93335.168 93335.168 385.45526 385.45526 815000 -9043.2501 -9043.2501 -9174.3509 -9174.3509 253.62352 253.62352 93332.23 93332.23 1320.9762 1320.9762 Loop time of 45.432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.620 hours/ns, 22.011 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.991 | 44.991 | 44.991 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075251 | 0.075251 | 0.075251 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33326 | 0.33326 | 0.33326 | 0.0 | 0.73 Other | | 0.03276 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560526 ave 560526 max 560526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560526 Ave neighs/atom = 140.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187073878191, Press = 1.04800560540444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 815000 -9043.2501 -9043.2501 -9174.3509 -9174.3509 253.62352 253.62352 93332.23 93332.23 1320.9762 1320.9762 816000 -9045.6657 -9045.6657 -9171.8591 -9171.8591 244.12969 244.12969 93305.969 93305.969 593.56677 593.56677 Loop time of 48.7459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.541 hours/ns, 20.515 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.217 | 48.217 | 48.217 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33557 | 0.33557 | 0.33557 | 0.0 | 0.69 Other | | 0.07189 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560422 ave 560422 max 560422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560422 Ave neighs/atom = 140.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186817220822, Press = 1.04157559860739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 816000 -9045.6657 -9045.6657 -9171.8591 -9171.8591 244.12969 244.12969 93305.969 93305.969 593.56677 593.56677 817000 -9043.0966 -9043.0966 -9173.6507 -9173.6507 252.56575 252.56575 93321.218 93321.218 -142.61957 -142.61957 Loop time of 49.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.685 hours/ns, 20.298 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.677 | 48.677 | 48.677 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084287 | 0.084287 | 0.084287 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46451 | 0.46451 | 0.46451 | 0.0 | 0.94 Other | | 0.03962 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560724 ave 560724 max 560724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560724 Ave neighs/atom = 140.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184290752941, Press = 1.02937120539061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 817000 -9043.0966 -9043.0966 -9173.6507 -9173.6507 252.56575 252.56575 93321.218 93321.218 -142.61957 -142.61957 818000 -9046.4283 -9046.4283 -9174.6001 -9174.6001 247.957 247.957 93313.889 93313.889 1050.2028 1050.2028 Loop time of 35.11 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.753 hours/ns, 28.482 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.721 | 34.721 | 34.721 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25086 | 0.25086 | 0.25086 | 0.0 | 0.71 Other | | 0.02018 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560850 ave 560850 max 560850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560850 Ave neighs/atom = 140.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184111280215, Press = 1.02901439826044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 818000 -9046.4283 -9046.4283 -9174.6001 -9174.6001 247.957 247.957 93313.889 93313.889 1050.2028 1050.2028 819000 -9040.5511 -9040.5511 -9172.9034 -9172.9034 256.04457 256.04457 93350.853 93350.853 -188.15582 -188.15582 Loop time of 45.1953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.554 hours/ns, 22.126 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.89 | 44.89 | 44.89 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084998 | 0.084998 | 0.084998 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.40 Other | | 0.03957 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560848 ave 560848 max 560848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560848 Ave neighs/atom = 140.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181548574571, Press = 1.05220832527355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 819000 -9040.5511 -9040.5511 -9172.9034 -9172.9034 256.04457 256.04457 93350.853 93350.853 -188.15582 -188.15582 820000 -9045.9965 -9045.9965 -9174.4695 -9174.4695 248.53971 248.53971 93424.802 93424.802 -1751.1789 -1751.1789 Loop time of 48.0402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.344 hours/ns, 20.816 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.632 | 47.632 | 47.632 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065042 | 0.065042 | 0.065042 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27489 | 0.27489 | 0.27489 | 0.0 | 0.57 Other | | 0.06783 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560274 ave 560274 max 560274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560274 Ave neighs/atom = 140.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181314814113, Press = 1.05886319456996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 820000 -9045.9965 -9045.9965 -9174.4695 -9174.4695 248.53971 248.53971 93424.802 93424.802 -1751.1789 -1751.1789 821000 -9040.6224 -9040.6224 -9170.2201 -9170.2201 250.71564 250.71564 93424.76 93424.76 794.57822 794.57822 Loop time of 42.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.751 hours/ns, 23.639 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.926 | 41.926 | 41.926 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065621 | 0.065621 | 0.065621 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28074 | 0.28074 | 0.28074 | 0.0 | 0.66 Other | | 0.02952 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559976 ave 559976 max 559976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559976 Ave neighs/atom = 139.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180342412785, Press = 1.03663646029555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 821000 -9040.6224 -9040.6224 -9170.2201 -9170.2201 250.71564 250.71564 93424.76 93424.76 794.57822 794.57822 822000 -9041.9078 -9041.9078 -9175.9523 -9175.9523 259.31816 259.31816 93326.008 93326.008 -879.77347 -879.77347 Loop time of 45.7278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.702 hours/ns, 21.869 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.241 | 45.241 | 45.241 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34978 | 0.34978 | 0.34978 | 0.0 | 0.76 Other | | 0.02049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559990 ave 559990 max 559990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559990 Ave neighs/atom = 139.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180279243001, Press = 1.04004691301671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 822000 -9041.9078 -9041.9078 -9175.9523 -9175.9523 259.31816 259.31816 93326.008 93326.008 -879.77347 -879.77347 823000 -9042.2882 -9042.2882 -9172.7532 -9172.7532 252.39349 252.39349 93339.844 93339.844 1984.1832 1984.1832 Loop time of 44.3817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.328 hours/ns, 22.532 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.993 | 43.993 | 43.993 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051353 | 0.051353 | 0.051353 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31755 | 0.31755 | 0.31755 | 0.0 | 0.72 Other | | 0.01948 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560566 ave 560566 max 560566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560566 Ave neighs/atom = 140.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182331220003, Press = 1.06965505665144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 823000 -9042.2882 -9042.2882 -9172.7532 -9172.7532 252.39349 252.39349 93339.844 93339.844 1984.1832 1984.1832 824000 -9042.9032 -9042.9032 -9173.1808 -9173.1808 252.03077 252.03077 93433.894 93433.894 1247.9029 1247.9029 Loop time of 39.6439 on 1 procs for 1000 steps with 4000 atoms Performance: 2.179 ns/day, 11.012 hours/ns, 25.225 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.256 | 39.256 | 39.256 | 0.0 | 99.02 Neigh | 0.015966 | 0.015966 | 0.015966 | 0.0 | 0.04 Comm | 0.062452 | 0.062452 | 0.062452 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27619 | 0.27619 | 0.27619 | 0.0 | 0.70 Other | | 0.03307 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560272 ave 560272 max 560272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560272 Ave neighs/atom = 140.068 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183089874491, Press = 1.04531201870899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 824000 -9042.9032 -9042.9032 -9173.1808 -9173.1808 252.03077 252.03077 93433.894 93433.894 1247.9029 1247.9029 825000 -9040.8606 -9040.8606 -9172.6033 -9172.6033 254.86516 254.86516 93487.583 93487.583 -3359.4923 -3359.4923 Loop time of 27.5349 on 1 procs for 1000 steps with 4000 atoms Performance: 3.138 ns/day, 7.649 hours/ns, 36.318 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.211 | 27.211 | 27.211 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05896 | 0.05896 | 0.05896 | 0.0 | 0.21 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.24446 | 0.24446 | 0.24446 | 0.0 | 0.89 Other | | 0.0207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559924 ave 559924 max 559924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559924 Ave neighs/atom = 139.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183216133035, Press = 1.01493022210191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 825000 -9040.8606 -9040.8606 -9172.6033 -9172.6033 254.86516 254.86516 93487.583 93487.583 -3359.4923 -3359.4923 826000 -9045.2662 -9045.2662 -9173.2888 -9173.2888 247.66842 247.66842 93313.068 93313.068 3083.0995 3083.0995 Loop time of 49.0664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.630 hours/ns, 20.381 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.626 | 48.626 | 48.626 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068443 | 0.068443 | 0.068443 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28942 | 0.28942 | 0.28942 | 0.0 | 0.59 Other | | 0.08211 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559658 ave 559658 max 559658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559658 Ave neighs/atom = 139.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18201372396, Press = 1.01509254617002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 826000 -9045.2662 -9045.2662 -9173.2888 -9173.2888 247.66842 247.66842 93313.068 93313.068 3083.0995 3083.0995 827000 -9040.51 -9040.51 -9172.5113 -9172.5113 255.36552 255.36552 93319.941 93319.941 -954.34163 -954.34163 Loop time of 46.0845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.801 hours/ns, 21.699 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.521 | 45.521 | 45.521 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097624 | 0.097624 | 0.097624 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43672 | 0.43672 | 0.43672 | 0.0 | 0.95 Other | | 0.02886 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560780 ave 560780 max 560780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560780 Ave neighs/atom = 140.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1806142727, Press = 1.02844022590345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 827000 -9040.51 -9040.51 -9172.5113 -9172.5113 255.36552 255.36552 93319.941 93319.941 -954.34163 -954.34163 828000 -9045.0138 -9045.0138 -9174.4517 -9174.4517 250.40642 250.40642 93368.303 93368.303 2010.9554 2010.9554 Loop time of 42.916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.921 hours/ns, 23.301 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.383 | 42.383 | 42.383 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39177 | 0.39177 | 0.39177 | 0.0 | 0.91 Other | | 0.06206 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560638 ave 560638 max 560638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560638 Ave neighs/atom = 140.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180194276929, Press = 1.03941966522916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 828000 -9045.0138 -9045.0138 -9174.4517 -9174.4517 250.40642 250.40642 93368.303 93368.303 2010.9554 2010.9554 829000 -9038.4479 -9038.4479 -9170.5794 -9170.5794 255.61748 255.61748 93342.025 93342.025 -1226.7673 -1226.7673 Loop time of 40.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.304 hours/ns, 24.574 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.208 | 40.208 | 40.208 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31779 | 0.31779 | 0.31779 | 0.0 | 0.78 Other | | 0.05688 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560412 ave 560412 max 560412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560412 Ave neighs/atom = 140.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180516676468, Press = 1.05846295537849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 829000 -9038.4479 -9038.4479 -9170.5794 -9170.5794 255.61748 255.61748 93342.025 93342.025 -1226.7673 -1226.7673 830000 -9043.1934 -9043.1934 -9174.8778 -9174.8778 254.75246 254.75246 93365.808 93365.808 1615.34 1615.34 Loop time of 46.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.807 hours/ns, 21.690 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.673 | 45.673 | 45.673 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090714 | 0.090714 | 0.090714 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28713 | 0.28713 | 0.28713 | 0.0 | 0.62 Other | | 0.05377 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560720 ave 560720 max 560720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560720 Ave neighs/atom = 140.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181467404094, Press = 1.04433869857992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 830000 -9043.1934 -9043.1934 -9174.8778 -9174.8778 254.75246 254.75246 93365.808 93365.808 1615.34 1615.34 831000 -9040.4556 -9040.4556 -9173.0873 -9173.0873 256.58497 256.58497 93348.715 93348.715 -902.55165 -902.55165 Loop time of 57.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.843 hours/ns, 17.533 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.402 | 56.402 | 56.402 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17606 | 0.17606 | 0.17606 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39667 | 0.39667 | 0.39667 | 0.0 | 0.70 Other | | 0.06011 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560626 ave 560626 max 560626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560626 Ave neighs/atom = 140.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18056697395, Press = 1.05586960151328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 831000 -9040.4556 -9040.4556 -9173.0873 -9173.0873 256.58497 256.58497 93348.715 93348.715 -902.55165 -902.55165 832000 -9046.9456 -9046.9456 -9173.8147 -9173.8147 245.43683 245.43683 93368.072 93368.072 2302.5717 2302.5717 Loop time of 63.7025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.142 | 63.142 | 63.142 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086738 | 0.086738 | 0.086738 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39679 | 0.39679 | 0.39679 | 0.0 | 0.62 Other | | 0.077 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560130 ave 560130 max 560130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560130 Ave neighs/atom = 140.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179098689062, Press = 1.06340152946907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 832000 -9046.9456 -9046.9456 -9173.8147 -9173.8147 245.43683 245.43683 93368.072 93368.072 2302.5717 2302.5717 833000 -9039.955 -9039.955 -9172.361 -9172.361 256.14834 256.14834 93367.087 93367.087 -3195.0876 -3195.0876 Loop time of 53.6121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.892 hours/ns, 18.653 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.001 | 53.001 | 53.001 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098965 | 0.098965 | 0.098965 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.47867 | 0.47867 | 0.47867 | 0.0 | 0.89 Other | | 0.03371 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560372 ave 560372 max 560372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560372 Ave neighs/atom = 140.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178142007209, Press = 1.02150992918629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 833000 -9039.955 -9039.955 -9172.361 -9172.361 256.14834 256.14834 93367.087 93367.087 -3195.0876 -3195.0876 834000 -9044.6435 -9044.6435 -9173.6855 -9173.6855 249.64045 249.64045 93416.046 93416.046 -2176.5394 -2176.5394 Loop time of 46.0025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.778 hours/ns, 21.738 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.514 | 45.514 | 45.514 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064488 | 0.064488 | 0.064488 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40451 | 0.40451 | 0.40451 | 0.0 | 0.88 Other | | 0.01945 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560532 ave 560532 max 560532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560532 Ave neighs/atom = 140.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177537123727, Press = 1.03856498122129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 834000 -9044.6435 -9044.6435 -9173.6855 -9173.6855 249.64045 249.64045 93416.046 93416.046 -2176.5394 -2176.5394 835000 -9044.5504 -9044.5504 -9173.4415 -9173.4415 249.34855 249.34855 93463.576 93463.576 -3107.3345 -3107.3345 Loop time of 46.6756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.424 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.158 | 46.158 | 46.158 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36025 | 0.36025 | 0.36025 | 0.0 | 0.77 Other | | 0.04602 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559948 ave 559948 max 559948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559948 Ave neighs/atom = 139.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177862077267, Press = 1.01274487764441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 835000 -9044.5504 -9044.5504 -9173.4415 -9173.4415 249.34855 249.34855 93463.576 93463.576 -3107.3345 -3107.3345 836000 -9044.6534 -9044.6534 -9175.62 -9175.62 253.36384 253.36384 93381.896 93381.896 -2879.7206 -2879.7206 Loop time of 44.1332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.659 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.638 | 43.638 | 43.638 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35057 | 0.35057 | 0.35057 | 0.0 | 0.79 Other | | 0.04126 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559790 ave 559790 max 559790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559790 Ave neighs/atom = 139.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174901131898, Press = 1.01564587661402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 836000 -9044.6534 -9044.6534 -9175.62 -9175.62 253.36384 253.36384 93381.896 93381.896 -2879.7206 -2879.7206 837000 -9043.9974 -9043.9974 -9171.5174 -9171.5174 246.69607 246.69607 93430.102 93430.102 79.034528 79.034528 Loop time of 47.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.291 hours/ns, 20.900 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.343 | 47.343 | 47.343 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10134 | 0.10134 | 0.10134 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32868 | 0.32868 | 0.32868 | 0.0 | 0.69 Other | | 0.07453 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560218 ave 560218 max 560218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560218 Ave neighs/atom = 140.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174990399004, Press = 1.03767933506328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 837000 -9043.9974 -9043.9974 -9171.5174 -9171.5174 246.69607 246.69607 93430.102 93430.102 79.034528 79.034528 838000 -9041.6471 -9041.6471 -9172.9074 -9172.9074 253.93193 253.93193 93456.671 93456.671 -2638.3599 -2638.3599 Loop time of 57.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.077 hours/ns, 17.278 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.346 | 57.346 | 57.346 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094224 | 0.094224 | 0.094224 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36399 | 0.36399 | 0.36399 | 0.0 | 0.63 Other | | 0.07377 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560004 ave 560004 max 560004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560004 Ave neighs/atom = 140.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175010294826, Press = 1.03499440480989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 838000 -9041.6471 -9041.6471 -9172.9074 -9172.9074 253.93193 253.93193 93456.671 93456.671 -2638.3599 -2638.3599 839000 -9042.1338 -9042.1338 -9172.353 -9172.353 251.9179 251.9179 93381.588 93381.588 -1394.118 -1394.118 Loop time of 48.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.284 | 48.284 | 48.284 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28211 | 0.28211 | 0.28211 | 0.0 | 0.58 Other | | 0.01934 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559716 ave 559716 max 559716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559716 Ave neighs/atom = 139.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175927990479, Press = 1.04259485434377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 839000 -9042.1338 -9042.1338 -9172.353 -9172.353 251.9179 251.9179 93381.588 93381.588 -1394.118 -1394.118 840000 -9044.3156 -9044.3156 -9175.3641 -9175.3641 253.52237 253.52237 93425.986 93425.986 -845.74732 -845.74732 Loop time of 26.736 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.427 hours/ns, 37.403 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.419 | 26.419 | 26.419 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080796 | 0.080796 | 0.080796 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20946 | 0.20946 | 0.20946 | 0.0 | 0.78 Other | | 0.02679 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560198 ave 560198 max 560198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560198 Ave neighs/atom = 140.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176981541748, Press = 1.0024909198079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 840000 -9044.3156 -9044.3156 -9175.3641 -9175.3641 253.52237 253.52237 93425.986 93425.986 -845.74732 -845.74732 841000 -9041.3814 -9041.3814 -9171.9338 -9171.9338 252.56255 252.56255 93390.399 93390.399 657.2984 657.2984 Loop time of 25.9725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.215 hours/ns, 38.502 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.73 | 25.73 | 25.73 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047584 | 0.047584 | 0.047584 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.62 Other | | 0.0338 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559738 ave 559738 max 559738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559738 Ave neighs/atom = 139.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176776519024, Press = 1.02256291038753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 841000 -9041.3814 -9041.3814 -9171.9338 -9171.9338 252.56255 252.56255 93390.399 93390.399 657.2984 657.2984 842000 -9042.4478 -9042.4478 -9173.8279 -9173.8279 254.16388 254.16388 93343.145 93343.145 1670.4931 1670.4931 Loop time of 26.8726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.465 hours/ns, 37.213 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.603 | 26.603 | 26.603 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069888 | 0.069888 | 0.069888 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.17959 | 0.17959 | 0.17959 | 0.0 | 0.67 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560280 ave 560280 max 560280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560280 Ave neighs/atom = 140.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176394583243, Press = 1.04114146799653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 842000 -9042.4478 -9042.4478 -9173.8279 -9173.8279 254.16388 254.16388 93343.145 93343.145 1670.4931 1670.4931 843000 -9040.6752 -9040.6752 -9174.0181 -9174.0181 257.9609 257.9609 93420.378 93420.378 823.94531 823.94531 Loop time of 26.1887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.184 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.924 | 25.924 | 25.924 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.71 Other | | 0.02045 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560786 ave 560786 max 560786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560786 Ave neighs/atom = 140.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178716953141, Press = 1.04037101595432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 843000 -9040.6752 -9040.6752 -9174.0181 -9174.0181 257.9609 257.9609 93420.378 93420.378 823.94531 823.94531 844000 -9039.6411 -9039.6411 -9170.5049 -9170.5049 253.16483 253.16483 93317.644 93317.644 1497.7424 1497.7424 Loop time of 29.7476 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.263 hours/ns, 33.616 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.413 | 29.413 | 29.413 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26665 | 0.26665 | 0.26665 | 0.0 | 0.90 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560048 ave 560048 max 560048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560048 Ave neighs/atom = 140.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178881179209, Press = 1.03137330954695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 844000 -9039.6411 -9039.6411 -9170.5049 -9170.5049 253.16483 253.16483 93317.644 93317.644 1497.7424 1497.7424 845000 -9048.8668 -9048.8668 -9177.2597 -9177.2597 248.38471 248.38471 93398.206 93398.206 1672.7625 1672.7625 Loop time of 28.0666 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.796 hours/ns, 35.630 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.808 | 27.808 | 27.808 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068018 | 0.068018 | 0.068018 | 0.0 | 0.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.16956 | 0.16956 | 0.16956 | 0.0 | 0.60 Other | | 0.02096 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560870 ave 560870 max 560870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560870 Ave neighs/atom = 140.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17784137415, Press = 1.0281435773479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 845000 -9048.8668 -9048.8668 -9177.2597 -9177.2597 248.38471 248.38471 93398.206 93398.206 1672.7625 1672.7625 846000 -9042.9831 -9042.9831 -9172.1433 -9172.1433 249.86927 249.86927 93387.08 93387.08 81.753989 81.753989 Loop time of 27.22 on 1 procs for 1000 steps with 4000 atoms Performance: 3.174 ns/day, 7.561 hours/ns, 36.738 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.916 | 26.916 | 26.916 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051345 | 0.051345 | 0.051345 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19182 | 0.19182 | 0.19182 | 0.0 | 0.70 Other | | 0.06079 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560170 ave 560170 max 560170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560170 Ave neighs/atom = 140.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176624301537, Press = 1.0323285506005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 846000 -9042.9831 -9042.9831 -9172.1433 -9172.1433 249.86927 249.86927 93387.08 93387.08 81.753989 81.753989 847000 -9042.3007 -9042.3007 -9174.9922 -9174.9922 256.70065 256.70065 93338.757 93338.757 2965.0287 2965.0287 Loop time of 30.847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.418 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29659 | 0.29659 | 0.29659 | 0.0 | 0.96 Other | | 0.03387 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560532 ave 560532 max 560532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560532 Ave neighs/atom = 140.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175813364956, Press = 1.04270980724399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 847000 -9042.3007 -9042.3007 -9174.9922 -9174.9922 256.70065 256.70065 93338.757 93338.757 2965.0287 2965.0287 848000 -9048.0469 -9048.0469 -9177.3341 -9177.3341 250.11491 250.11491 93427.569 93427.569 -2586.6583 -2586.6583 Loop time of 46.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.139 | 46.139 | 46.139 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078308 | 0.078308 | 0.078308 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3961 | 0.3961 | 0.3961 | 0.0 | 0.85 Other | | 0.03923 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560650 ave 560650 max 560650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560650 Ave neighs/atom = 140.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174530644554, Press = 1.02285072210944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 848000 -9048.0469 -9048.0469 -9177.3341 -9177.3341 250.11491 250.11491 93427.569 93427.569 -2586.6583 -2586.6583 849000 -9039.992 -9039.992 -9172.1156 -9172.1156 255.602 255.602 93445.521 93445.521 -1369.7189 -1369.7189 Loop time of 48.0918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.359 hours/ns, 20.794 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.637 | 47.637 | 47.637 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085343 | 0.085343 | 0.085343 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31896 | 0.31896 | 0.31896 | 0.0 | 0.66 Other | | 0.0505 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560048 ave 560048 max 560048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560048 Ave neighs/atom = 140.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1734807676, Press = 1.01567246970409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 849000 -9039.992 -9039.992 -9172.1156 -9172.1156 255.602 255.602 93445.521 93445.521 -1369.7189 -1369.7189 850000 -9046.1972 -9046.1972 -9175.9741 -9175.9741 251.06215 251.06215 93459.735 93459.735 -1917.5199 -1917.5199 Loop time of 36.055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.735 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.605 | 35.605 | 35.605 | 0.0 | 98.75 Neigh | 0.015666 | 0.015666 | 0.015666 | 0.0 | 0.04 Comm | 0.073747 | 0.073747 | 0.073747 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31621 | 0.31621 | 0.31621 | 0.0 | 0.88 Other | | 0.04442 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559714 ave 559714 max 559714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559714 Ave neighs/atom = 139.929 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173563392915, Press = 1.03306181266635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 850000 -9046.1972 -9046.1972 -9175.9741 -9175.9741 251.06215 251.06215 93459.735 93459.735 -1917.5199 -1917.5199 851000 -9043.8582 -9043.8582 -9175.6763 -9175.6763 255.01102 255.01102 93387.901 93387.901 517.97656 517.97656 Loop time of 42.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.846 hours/ns, 23.448 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.152 | 42.152 | 42.152 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084878 | 0.084878 | 0.084878 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39071 | 0.39071 | 0.39071 | 0.0 | 0.92 Other | | 0.01957 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559900 ave 559900 max 559900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559900 Ave neighs/atom = 139.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173503498855, Press = 1.02624843199751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 851000 -9043.8582 -9043.8582 -9175.6763 -9175.6763 255.01102 255.01102 93387.901 93387.901 517.97656 517.97656 852000 -9039.9897 -9039.9897 -9173.2587 -9173.2587 257.81782 257.81782 93389.415 93389.415 979.36277 979.36277 Loop time of 47.638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.233 hours/ns, 20.992 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.232 | 47.232 | 47.232 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065442 | 0.065442 | 0.065442 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31488 | 0.31488 | 0.31488 | 0.0 | 0.66 Other | | 0.02552 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560244 ave 560244 max 560244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560244 Ave neighs/atom = 140.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175126596742, Press = 0.982846489084194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 852000 -9039.9897 -9039.9897 -9173.2587 -9173.2587 257.81782 257.81782 93389.415 93389.415 979.36277 979.36277 853000 -9038.7679 -9038.7679 -9171.6025 -9171.6025 256.97767 256.97767 93382.41 93382.41 1970.4447 1970.4447 Loop time of 41.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.646 hours/ns, 23.852 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.533 | 41.533 | 41.533 | 0.0 | 99.06 Neigh | 0.026407 | 0.026407 | 0.026407 | 0.0 | 0.06 Comm | 0.065686 | 0.065686 | 0.065686 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2753 | 0.2753 | 0.2753 | 0.0 | 0.66 Other | | 0.02487 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560424 ave 560424 max 560424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560424 Ave neighs/atom = 140.106 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175493060607, Press = 1.02168788450906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 853000 -9038.7679 -9038.7679 -9171.6025 -9171.6025 256.97767 256.97767 93382.41 93382.41 1970.4447 1970.4447 854000 -9045.1847 -9045.1847 -9176.7319 -9176.7319 254.4871 254.4871 93424.713 93424.713 1146.7893 1146.7893 Loop time of 46.6296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.446 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.167 | 46.167 | 46.167 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30541 | 0.30541 | 0.30541 | 0.0 | 0.65 Other | | 0.02544 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560450 ave 560450 max 560450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560450 Ave neighs/atom = 140.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17690655538, Press = 1.03427781639508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 854000 -9045.1847 -9045.1847 -9176.7319 -9176.7319 254.4871 254.4871 93424.713 93424.713 1146.7893 1146.7893 855000 -9047.1017 -9047.1017 -9175.6528 -9175.6528 248.69083 248.69083 93459.262 93459.262 -35.288852 -35.288852 Loop time of 49.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.626 hours/ns, 20.385 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.43 | 48.43 | 48.43 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085025 | 0.085025 | 0.085025 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.51044 | 0.51044 | 0.51044 | 0.0 | 1.04 Other | | 0.0301 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560266 ave 560266 max 560266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560266 Ave neighs/atom = 140.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177454511153, Press = 1.00889292958176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 855000 -9047.1017 -9047.1017 -9175.6528 -9175.6528 248.69083 248.69083 93459.262 93459.262 -35.288852 -35.288852 856000 -9041.9987 -9041.9987 -9172.2515 -9172.2515 251.98282 251.98282 93472.975 93472.975 1184.9674 1184.9674 Loop time of 67.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.820 hours/ns, 14.760 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.054 | 67.054 | 67.054 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.52162 | 0.52162 | 0.52162 | 0.0 | 0.77 Other | | 0.05844 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559942 ave 559942 max 559942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559942 Ave neighs/atom = 139.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1769141374, Press = 1.02132728786032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 856000 -9041.9987 -9041.9987 -9172.2515 -9172.2515 251.98282 251.98282 93472.975 93472.975 1184.9674 1184.9674 857000 -9046.7292 -9046.7292 -9176.1304 -9176.1304 250.33537 250.33537 93472.089 93472.089 -2026.1047 -2026.1047 Loop time of 58.3656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.213 hours/ns, 17.133 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.703 | 57.703 | 57.703 | 0.0 | 98.86 Neigh | 0.024512 | 0.024512 | 0.024512 | 0.0 | 0.04 Comm | 0.14557 | 0.14557 | 0.14557 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47331 | 0.47331 | 0.47331 | 0.0 | 0.81 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559756 ave 559756 max 559756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559756 Ave neighs/atom = 139.939 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177279430495, Press = 1.00168260143807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 857000 -9046.7292 -9046.7292 -9176.1304 -9176.1304 250.33537 250.33537 93472.089 93472.089 -2026.1047 -2026.1047 858000 -9043.606 -9043.606 -9175.2172 -9175.2172 254.61068 254.61068 93444.012 93444.012 1528.3406 1528.3406 Loop time of 46.205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.835 hours/ns, 21.643 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.758 | 45.758 | 45.758 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073674 | 0.073674 | 0.073674 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34573 | 0.34573 | 0.34573 | 0.0 | 0.75 Other | | 0.02735 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559766 ave 559766 max 559766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559766 Ave neighs/atom = 139.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174968338475, Press = 0.982900123701147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 858000 -9043.606 -9043.606 -9175.2172 -9175.2172 254.61068 254.61068 93444.012 93444.012 1528.3406 1528.3406 859000 -9046.8585 -9046.8585 -9176.8988 -9176.8988 251.57188 251.57188 93489.468 93489.468 -2353.7493 -2353.7493 Loop time of 47.2349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.121 hours/ns, 21.171 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.746 | 46.746 | 46.746 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068239 | 0.068239 | 0.068239 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37246 | 0.37246 | 0.37246 | 0.0 | 0.79 Other | | 0.04778 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560326 ave 560326 max 560326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560326 Ave neighs/atom = 140.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174678973183, Press = 0.996284954429906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 859000 -9046.8585 -9046.8585 -9176.8988 -9176.8988 251.57188 251.57188 93489.468 93489.468 -2353.7493 -2353.7493 860000 -9041.5666 -9041.5666 -9173.4522 -9173.4522 255.14152 255.14152 93504.602 93504.602 1130.7822 1130.7822 Loop time of 33.723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.367 hours/ns, 29.653 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.342 | 33.342 | 33.342 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.74 Other | | 0.02007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559770 ave 559770 max 559770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559770 Ave neighs/atom = 139.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174410892908, Press = 0.998306978594899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 860000 -9041.5666 -9041.5666 -9173.4522 -9173.4522 255.14152 255.14152 93504.602 93504.602 1130.7822 1130.7822 861000 -9044.6871 -9044.6871 -9175.699 -9175.699 253.4514 253.4514 93603.231 93603.231 -1994.3384 -1994.3384 Loop time of 46.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.924 hours/ns, 21.492 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.947 | 45.947 | 45.947 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4461 | 0.4461 | 0.4461 | 0.0 | 0.96 Other | | 0.02911 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559554 ave 559554 max 559554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559554 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176986360202, Press = 1.01105628569287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 861000 -9044.6871 -9044.6871 -9175.699 -9175.699 253.4514 253.4514 93603.231 93603.231 -1994.3384 -1994.3384 862000 -9045.0413 -9045.0413 -9175.2516 -9175.2516 251.90062 251.90062 93464.807 93464.807 515.9859 515.9859 Loop time of 46.1458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.818 hours/ns, 21.670 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.616 | 45.616 | 45.616 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.394 | 0.394 | 0.394 | 0.0 | 0.85 Other | | 0.0346 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559178 ave 559178 max 559178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559178 Ave neighs/atom = 139.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177947081947, Press = 1.00701147623957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 862000 -9045.0413 -9045.0413 -9175.2516 -9175.2516 251.90062 251.90062 93464.807 93464.807 515.9859 515.9859 863000 -9045.7776 -9045.7776 -9175.2055 -9175.2055 250.38702 250.38702 93504.179 93504.179 -799.65722 -799.65722 Loop time of 47.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.085 | 47.085 | 47.085 | 0.0 | 99.04 Neigh | 0.055665 | 0.055665 | 0.055665 | 0.0 | 0.12 Comm | 0.056901 | 0.056901 | 0.056901 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32562 | 0.32562 | 0.32562 | 0.0 | 0.68 Other | | 0.0194 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179603525259, Press = 1.00099306766856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 863000 -9045.7776 -9045.7776 -9175.2055 -9175.2055 250.38702 250.38702 93504.179 93504.179 -799.65722 -799.65722 864000 -9049.708 -9049.708 -9177.9957 -9177.9957 248.18127 248.18127 93519.305 93519.305 -1708.068 -1708.068 Loop time of 45.8826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.745 hours/ns, 21.795 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.456 | 45.456 | 45.456 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060057 | 0.060057 | 0.060057 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3264 | 0.3264 | 0.3264 | 0.0 | 0.71 Other | | 0.03983 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559822 ave 559822 max 559822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559822 Ave neighs/atom = 139.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178674624445, Press = 0.99480124303845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 864000 -9049.708 -9049.708 -9177.9957 -9177.9957 248.18127 248.18127 93519.305 93519.305 -1708.068 -1708.068 865000 -9044.1677 -9044.1677 -9176.1401 -9176.1401 255.30946 255.30946 93394.479 93394.479 794.35307 794.35307 Loop time of 46.8066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.364 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.306 | 46.306 | 46.306 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33888 | 0.33888 | 0.33888 | 0.0 | 0.72 Other | | 0.0414 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559754 ave 559754 max 559754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559754 Ave neighs/atom = 139.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177286101352, Press = 0.988429743109735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 865000 -9044.1677 -9044.1677 -9176.1401 -9176.1401 255.30946 255.30946 93394.479 93394.479 794.35307 794.35307 866000 -9043.7947 -9043.7947 -9176.7811 -9176.7811 257.27125 257.27125 93487.955 93487.955 -1320.4317 -1320.4317 Loop time of 47.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.316 hours/ns, 20.861 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.374 | 47.374 | 47.374 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1671 | 0.1671 | 0.1671 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3747 | 0.3747 | 0.3747 | 0.0 | 0.78 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560474 ave 560474 max 560474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560474 Ave neighs/atom = 140.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176291661477, Press = 0.985238936729891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 866000 -9043.7947 -9043.7947 -9176.7811 -9176.7811 257.27125 257.27125 93487.955 93487.955 -1320.4317 -1320.4317 867000 -9046.7417 -9046.7417 -9179.8231 -9179.8231 257.45493 257.45493 93505.956 93505.956 -556.35348 -556.35348 Loop time of 50.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.964 hours/ns, 19.893 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.848 | 49.848 | 49.848 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28237 | 0.28237 | 0.28237 | 0.0 | 0.56 Other | | 0.02953 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559960 ave 559960 max 559960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559960 Ave neighs/atom = 139.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17758128558, Press = 0.994868059629585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 867000 -9046.7417 -9046.7417 -9179.8231 -9179.8231 257.45493 257.45493 93505.956 93505.956 -556.35348 -556.35348 868000 -9047.1281 -9047.1281 -9175.8731 -9175.8731 249.06583 249.06583 93557.399 93557.399 1543.3511 1543.3511 Loop time of 48.3085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.419 hours/ns, 20.700 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.953 | 47.953 | 47.953 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045039 | 0.045039 | 0.045039 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29128 | 0.29128 | 0.29128 | 0.0 | 0.60 Other | | 0.01955 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559866 ave 559866 max 559866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559866 Ave neighs/atom = 139.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178851733466, Press = 1.00877783913172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 868000 -9047.1281 -9047.1281 -9175.8731 -9175.8731 249.06583 249.06583 93557.399 93557.399 1543.3511 1543.3511 869000 -9046.2389 -9046.2389 -9175.0476 -9175.0476 249.1892 249.1892 93585.705 93585.705 -3550.8705 -3550.8705 Loop time of 37.4322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.398 hours/ns, 26.715 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.947 | 36.947 | 36.947 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092006 | 0.092006 | 0.092006 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35634 | 0.35634 | 0.35634 | 0.0 | 0.95 Other | | 0.03702 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559358 ave 559358 max 559358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559358 Ave neighs/atom = 139.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177990194184, Press = 0.954983531511122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 869000 -9046.2389 -9046.2389 -9175.0476 -9175.0476 249.1892 249.1892 93585.705 93585.705 -3550.8705 -3550.8705 870000 -9049.645 -9049.645 -9178.2472 -9178.2472 248.78986 248.78986 93557.541 93557.541 335.06905 335.06905 Loop time of 44.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.697 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.571 | 43.571 | 43.571 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090845 | 0.090845 | 0.090845 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35789 | 0.35789 | 0.35789 | 0.0 | 0.81 Other | | 0.04001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559382 ave 559382 max 559382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559382 Ave neighs/atom = 139.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178112788699, Press = 0.968115484898953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 870000 -9049.645 -9049.645 -9178.2472 -9178.2472 248.78986 248.78986 93557.541 93557.541 335.06905 335.06905 871000 -9045.4566 -9045.4566 -9175.3091 -9175.3091 251.2085 251.2085 93529.81 93529.81 -40.583319 -40.583319 Loop time of 45.1345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.537 hours/ns, 22.156 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.658 | 44.658 | 44.658 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31215 | 0.31215 | 0.31215 | 0.0 | 0.69 Other | | 0.03954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559486 ave 559486 max 559486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559486 Ave neighs/atom = 139.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176335908239, Press = 0.975900211724175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 871000 -9045.4566 -9045.4566 -9175.3091 -9175.3091 251.2085 251.2085 93529.81 93529.81 -40.583319 -40.583319 872000 -9048.9291 -9048.9291 -9178.7069 -9178.7069 251.06391 251.06391 93573.508 93573.508 -2862.6891 -2862.6891 Loop time of 34.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.601 hours/ns, 28.934 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.164 | 34.164 | 34.164 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085687 | 0.085687 | 0.085687 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27931 | 0.27931 | 0.27931 | 0.0 | 0.81 Other | | 0.03307 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559860 ave 559860 max 559860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559860 Ave neighs/atom = 139.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176452748249, Press = 0.974446846355807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 872000 -9048.9291 -9048.9291 -9178.7069 -9178.7069 251.06391 251.06391 93573.508 93573.508 -2862.6891 -2862.6891 873000 -9044.8626 -9044.8626 -9175.8293 -9175.8293 253.36383 253.36383 93559.894 93559.894 1217.078 1217.078 Loop time of 44.2258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.285 hours/ns, 22.611 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.865 | 43.865 | 43.865 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068617 | 0.068617 | 0.068617 | 0.0 | 0.16 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.57 Other | | 0.03953 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559394 ave 559394 max 559394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559394 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176743757979, Press = 0.967655630614628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 873000 -9044.8626 -9044.8626 -9175.8293 -9175.8293 253.36383 253.36383 93559.894 93559.894 1217.078 1217.078 874000 -9043.5382 -9043.5382 -9177.0959 -9177.0959 258.37644 258.37644 93569.3 93569.3 -893.29285 -893.29285 Loop time of 49.858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.849 hours/ns, 20.057 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.301 | 49.301 | 49.301 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079378 | 0.079378 | 0.079378 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31429 | 0.31429 | 0.31429 | 0.0 | 0.63 Other | | 0.1637 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559304 ave 559304 max 559304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559304 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175678816792, Press = 0.975268554998281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 874000 -9043.5382 -9043.5382 -9177.0959 -9177.0959 258.37644 258.37644 93569.3 93569.3 -893.29285 -893.29285 875000 -9050.8994 -9050.8994 -9178.2568 -9178.2568 246.38157 246.38157 93583.981 93583.981 418.88509 418.88509 Loop time of 45.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.624 hours/ns, 22.004 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.006 | 45.006 | 45.006 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095273 | 0.095273 | 0.095273 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30638 | 0.30638 | 0.30638 | 0.0 | 0.67 Other | | 0.03959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559336 ave 559336 max 559336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559336 Ave neighs/atom = 139.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175158644399, Press = 0.967756275659166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 875000 -9050.8994 -9050.8994 -9178.2568 -9178.2568 246.38157 246.38157 93583.981 93583.981 418.88509 418.88509 876000 -9047.3397 -9047.3397 -9178.46 -9178.46 253.66111 253.66111 93584.791 93584.791 -1915.0658 -1915.0658 Loop time of 28.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.011 ns/day, 7.971 hours/ns, 34.850 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.41 | 28.41 | 28.41 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087061 | 0.087061 | 0.087061 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17704 | 0.17704 | 0.17704 | 0.0 | 0.62 Other | | 0.0204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559860 ave 559860 max 559860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559860 Ave neighs/atom = 139.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175225737634, Press = 0.959677249428448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 876000 -9047.3397 -9047.3397 -9178.46 -9178.46 253.66111 253.66111 93584.791 93584.791 -1915.0658 -1915.0658 877000 -9044.4874 -9044.4874 -9176.6166 -9176.6166 255.61302 255.61302 93571.837 93571.837 472.40878 472.40878 Loop time of 43.7505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.153 hours/ns, 22.857 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.235 | 43.235 | 43.235 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.37 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28338 | 0.28338 | 0.28338 | 0.0 | 0.65 Other | | 0.07171 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559294 ave 559294 max 559294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559294 Ave neighs/atom = 139.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176033104433, Press = 0.980041914024459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 877000 -9044.4874 -9044.4874 -9176.6166 -9176.6166 255.61302 255.61302 93571.837 93571.837 472.40878 472.40878 878000 -9049.948 -9049.948 -9179.3745 -9179.3745 250.38449 250.38449 93531.943 93531.943 968.60798 968.60798 Loop time of 48.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.476 hours/ns, 20.613 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.03 | 48.03 | 48.03 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098924 | 0.098924 | 0.098924 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35401 | 0.35401 | 0.35401 | 0.0 | 0.73 Other | | 0.03006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175511537433, Press = 0.986656711730961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 878000 -9049.948 -9049.948 -9179.3745 -9179.3745 250.38449 250.38449 93531.943 93531.943 968.60798 968.60798 879000 -9044.9017 -9044.9017 -9176.841 -9176.841 255.24564 255.24564 93567.708 93567.708 723.95837 723.95837 Loop time of 48.6984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.527 hours/ns, 20.535 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.199 | 48.199 | 48.199 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36923 | 0.36923 | 0.36923 | 0.0 | 0.76 Other | | 0.03228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559740 ave 559740 max 559740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559740 Ave neighs/atom = 139.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174170003331, Press = 0.988904683607683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 879000 -9044.9017 -9044.9017 -9176.841 -9176.841 255.24564 255.24564 93567.708 93567.708 723.95837 723.95837 880000 -9046.5581 -9046.5581 -9176.6276 -9176.6276 251.62819 251.62819 93616.625 93616.625 -308.11985 -308.11985 Loop time of 32.9236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.145 hours/ns, 30.373 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.603 | 32.603 | 32.603 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05713 | 0.05713 | 0.05713 | 0.0 | 0.17 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24342 | 0.24342 | 0.24342 | 0.0 | 0.74 Other | | 0.02034 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.856 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173648408155, Press = 0.965264638890208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 880000 -9046.5581 -9046.5581 -9176.6276 -9176.6276 251.62819 251.62819 93616.625 93616.625 -308.11985 -308.11985 881000 -9047.9068 -9047.9068 -9177.9951 -9177.9951 251.66466 251.66466 93565.379 93565.379 -1186.0036 -1186.0036 Loop time of 45.5837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.072 | 45.072 | 45.072 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07893 | 0.07893 | 0.07893 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39585 | 0.39585 | 0.39585 | 0.0 | 0.87 Other | | 0.03704 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559368 ave 559368 max 559368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559368 Ave neighs/atom = 139.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173329517935, Press = 0.958625311313945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 881000 -9047.9068 -9047.9068 -9177.9951 -9177.9951 251.66466 251.66466 93565.379 93565.379 -1186.0036 -1186.0036 882000 -9044.9509 -9044.9509 -9177.7468 -9177.7468 256.9025 256.9025 93545.16 93545.16 -1080.9098 -1080.9098 Loop time of 46.1272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.813 hours/ns, 21.679 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.606 | 45.606 | 45.606 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14018 | 0.14018 | 0.14018 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34522 | 0.34522 | 0.34522 | 0.0 | 0.75 Other | | 0.0356 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559438 ave 559438 max 559438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559438 Ave neighs/atom = 139.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173582175688, Press = 1.00048307371255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 882000 -9044.9509 -9044.9509 -9177.7468 -9177.7468 256.9025 256.9025 93545.16 93545.16 -1080.9098 -1080.9098 883000 -9046.9976 -9046.9976 -9178.3367 -9178.3367 254.08436 254.08436 93543.787 93543.787 1138.1063 1138.1063 Loop time of 34.7408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.650 hours/ns, 28.785 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.356 | 34.356 | 34.356 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096143 | 0.096143 | 0.096143 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26812 | 0.26812 | 0.26812 | 0.0 | 0.77 Other | | 0.02031 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559400 ave 559400 max 559400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559400 Ave neighs/atom = 139.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173908472434, Press = 0.969479758270256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 883000 -9046.9976 -9046.9976 -9178.3367 -9178.3367 254.08436 254.08436 93543.787 93543.787 1138.1063 1138.1063 884000 -9046.4919 -9046.4919 -9177.6042 -9177.6042 253.64562 253.64562 93538.292 93538.292 1266.6622 1266.6622 Loop time of 43.7865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.838 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.285 | 43.285 | 43.285 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10531 | 0.10531 | 0.10531 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33604 | 0.33604 | 0.33604 | 0.0 | 0.77 Other | | 0.0603 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559404 ave 559404 max 559404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559404 Ave neighs/atom = 139.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174180929965, Press = 0.980436028147056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 884000 -9046.4919 -9046.4919 -9177.6042 -9177.6042 253.64562 253.64562 93538.292 93538.292 1266.6622 1266.6622 885000 -9048.4222 -9048.4222 -9176.2952 -9176.2952 247.37911 247.37911 93526.472 93526.472 -57.07397 -57.07397 Loop time of 47.5414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.98 | 46.98 | 46.98 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059579 | 0.059579 | 0.059579 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.44918 | 0.44918 | 0.44918 | 0.0 | 0.94 Other | | 0.05223 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559668 ave 559668 max 559668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559668 Ave neighs/atom = 139.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174235229271, Press = 0.95650588160293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 885000 -9048.4222 -9048.4222 -9176.2952 -9176.2952 247.37911 247.37911 93526.472 93526.472 -57.07397 -57.07397 886000 -9046.1084 -9046.1084 -9176.6872 -9176.6872 252.61352 252.61352 93489.436 93489.436 1164.9706 1164.9706 Loop time of 47.4817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.189 hours/ns, 21.061 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.024 | 47.024 | 47.024 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090319 | 0.090319 | 0.090319 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 0.71 Other | | 0.03053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559360 ave 559360 max 559360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559360 Ave neighs/atom = 139.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171970158382, Press = 0.967140091597369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 886000 -9046.1084 -9046.1084 -9176.6872 -9176.6872 252.61352 252.61352 93489.436 93489.436 1164.9706 1164.9706 887000 -9046.0543 -9046.0543 -9175.1159 -9175.1159 249.67851 249.67851 93551.378 93551.378 -2504.5652 -2504.5652 Loop time of 36.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.660 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.803 | 35.803 | 35.803 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086397 | 0.086397 | 0.086397 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24396 | 0.24396 | 0.24396 | 0.0 | 0.67 Other | | 0.02006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560026 ave 560026 max 560026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560026 Ave neighs/atom = 140.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171876286985, Press = 0.953629222996824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 887000 -9046.0543 -9046.0543 -9175.1159 -9175.1159 249.67851 249.67851 93551.378 93551.378 -2504.5652 -2504.5652 888000 -9047.7634 -9047.7634 -9178.0307 -9178.0307 252.01081 252.01081 93470.346 93470.346 872.16358 872.16358 Loop time of 47.9684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.847 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.394 | 47.394 | 47.394 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.33 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.35749 | 0.35749 | 0.35749 | 0.0 | 0.75 Other | | 0.05625 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559344 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171474008462, Press = 0.96201878042225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 888000 -9047.7634 -9047.7634 -9178.0307 -9178.0307 252.01081 252.01081 93470.346 93470.346 872.16358 872.16358 889000 -9042.54 -9042.54 -9175.0464 -9175.0464 256.34253 256.34253 93646.453 93646.453 -1759.811 -1759.811 Loop time of 45.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.671 hours/ns, 21.922 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.127 | 45.127 | 45.127 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088857 | 0.088857 | 0.088857 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35955 | 0.35955 | 0.35955 | 0.0 | 0.79 Other | | 0.03964 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560200 ave 560200 max 560200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560200 Ave neighs/atom = 140.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172886413999, Press = 0.961373919851454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 889000 -9042.54 -9042.54 -9175.0464 -9175.0464 256.34253 256.34253 93646.453 93646.453 -1759.811 -1759.811 890000 -9048.6618 -9048.6618 -9177.7459 -9177.7459 249.72194 249.72194 93535.777 93535.777 -1127.9171 -1127.9171 Loop time of 39.8243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.062 hours/ns, 25.110 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.408 | 39.408 | 39.408 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076446 | 0.076446 | 0.076446 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3051 | 0.3051 | 0.3051 | 0.0 | 0.77 Other | | 0.03444 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558808 ave 558808 max 558808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558808 Ave neighs/atom = 139.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173911751362, Press = 0.944016578590955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 890000 -9048.6618 -9048.6618 -9177.7459 -9177.7459 249.72194 249.72194 93535.777 93535.777 -1127.9171 -1127.9171 891000 -9043.939 -9043.939 -9176.4638 -9176.4638 256.37814 256.37814 93524.016 93524.016 215.02049 215.02049 Loop time of 47.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.208 hours/ns, 21.030 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.142 | 47.142 | 47.142 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065286 | 0.065286 | 0.065286 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32367 | 0.32367 | 0.32367 | 0.0 | 0.68 Other | | 0.01962 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559528 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174457607263, Press = 0.944779299098649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 891000 -9043.939 -9043.939 -9176.4638 -9176.4638 256.37814 256.37814 93524.016 93524.016 215.02049 215.02049 892000 -9047.8857 -9047.8857 -9178.6249 -9178.6249 252.92393 252.92393 93563.248 93563.248 96.123069 96.123069 Loop time of 48.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.412 hours/ns, 20.712 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.73 | 47.73 | 47.73 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14106 | 0.14106 | 0.14106 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33384 | 0.33384 | 0.33384 | 0.0 | 0.69 Other | | 0.07691 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559482 ave 559482 max 559482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559482 Ave neighs/atom = 139.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174572897793, Press = 0.929319520455152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 892000 -9047.8857 -9047.8857 -9178.6249 -9178.6249 252.92393 252.92393 93563.248 93563.248 96.123069 96.123069 893000 -9047.1244 -9047.1244 -9178.8604 -9178.8604 254.85233 254.85233 93565.887 93565.887 636.30111 636.30111 Loop time of 46.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.821 hours/ns, 21.666 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.614 | 45.614 | 45.614 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.37117 | 0.37117 | 0.37117 | 0.0 | 0.80 Other | | 0.04517 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559432 ave 559432 max 559432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559432 Ave neighs/atom = 139.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174598206657, Press = 0.969472218699645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 893000 -9047.1244 -9047.1244 -9178.8604 -9178.8604 254.85233 254.85233 93565.887 93565.887 636.30111 636.30111 894000 -9050.0746 -9050.0746 -9180.8802 -9180.8802 253.05228 253.05228 93520.785 93520.785 -2705.7581 -2705.7581 Loop time of 35.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.392 | 35.392 | 35.392 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099121 | 0.099121 | 0.099121 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28288 | 0.28288 | 0.28288 | 0.0 | 0.79 Other | | 0.03539 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559338 ave 559338 max 559338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559338 Ave neighs/atom = 139.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172486844408, Press = 0.938400328728594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 894000 -9050.0746 -9050.0746 -9180.8802 -9180.8802 253.05228 253.05228 93520.785 93520.785 -2705.7581 -2705.7581 895000 -9050.0341 -9050.0341 -9178.15 -9178.15 247.84896 247.84896 93524.857 93524.857 -988.69127 -988.69127 Loop time of 47.5762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.216 hours/ns, 21.019 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.064 | 47.064 | 47.064 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087741 | 0.087741 | 0.087741 | 0.0 | 0.18 Output | 0.01016 | 0.01016 | 0.01016 | 0.0 | 0.02 Modify | 0.28098 | 0.28098 | 0.28098 | 0.0 | 0.59 Other | | 0.1334 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559686 ave 559686 max 559686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559686 Ave neighs/atom = 139.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172331753213, Press = 0.953490287149746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 895000 -9050.0341 -9050.0341 -9178.15 -9178.15 247.84896 247.84896 93524.857 93524.857 -988.69127 -988.69127 896000 -9043.1612 -9043.1612 -9176.1398 -9176.1398 257.25616 257.25616 93516.847 93516.847 -474.24414 -474.24414 Loop time of 43.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.159 hours/ns, 22.846 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.287 | 43.287 | 43.287 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35276 | 0.35276 | 0.35276 | 0.0 | 0.81 Other | | 0.01942 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559708 ave 559708 max 559708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559708 Ave neighs/atom = 139.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172540234109, Press = 0.94685509210678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 896000 -9043.1612 -9043.1612 -9176.1398 -9176.1398 257.25616 257.25616 93516.847 93516.847 -474.24414 -474.24414 897000 -9048.1236 -9048.1236 -9179.7133 -9179.7133 254.56928 254.56928 93599.4 93599.4 -2176.5806 -2176.5806 Loop time of 28.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.084 ns/day, 7.782 hours/ns, 35.695 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.747 | 27.747 | 27.747 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046963 | 0.046963 | 0.046963 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19719 | 0.19719 | 0.19719 | 0.0 | 0.70 Other | | 0.02375 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559516 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173744941684, Press = 0.90556828062551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 897000 -9048.1236 -9048.1236 -9179.7133 -9179.7133 254.56928 254.56928 93599.4 93599.4 -2176.5806 -2176.5806 898000 -9041.8872 -9041.8872 -9175.1753 -9175.1753 257.85486 257.85486 93493.383 93493.383 2145.4345 2145.4345 Loop time of 24.1226 on 1 procs for 1000 steps with 4000 atoms Performance: 3.582 ns/day, 6.701 hours/ns, 41.455 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.874 | 23.874 | 23.874 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067523 | 0.067523 | 0.067523 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.67 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559334 ave 559334 max 559334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559334 Ave neighs/atom = 139.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17544913341, Press = 0.971635257006022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 898000 -9041.8872 -9041.8872 -9175.1753 -9175.1753 257.85486 257.85486 93493.383 93493.383 2145.4345 2145.4345 899000 -9050.0991 -9050.0991 -9179.9479 -9179.9479 251.20144 251.20144 93493.302 93493.302 1968.1547 1968.1547 Loop time of 23.2281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.720 ns/day, 6.452 hours/ns, 43.051 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.965 | 22.965 | 22.965 | 0.0 | 98.87 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 0.06 Comm | 0.04753 | 0.04753 | 0.04753 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.69 Other | | 0.04038 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559304 ave 559304 max 559304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559304 Ave neighs/atom = 139.826 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175680514401, Press = 0.952366152138244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 899000 -9050.0991 -9050.0991 -9179.9479 -9179.9479 251.20144 251.20144 93493.302 93493.302 1968.1547 1968.1547 900000 -9046.9889 -9046.9889 -9181.2052 -9181.2052 259.65062 259.65062 93617.921 93617.921 1362.4915 1362.4915 Loop time of 23.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.746 ns/day, 6.408 hours/ns, 43.352 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.839 | 22.839 | 22.839 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047082 | 0.047082 | 0.047082 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.70 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559526 ave 559526 max 559526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559526 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175612694004, Press = 0.947627865247018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 900000 -9046.9889 -9046.9889 -9181.2052 -9181.2052 259.65062 259.65062 93617.921 93617.921 1362.4915 1362.4915 901000 -9046.1786 -9046.1786 -9178.0154 -9178.0154 255.04739 255.04739 93534.307 93534.307 -1070.7673 -1070.7673 Loop time of 23.006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.756 ns/day, 6.391 hours/ns, 43.467 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.779 | 22.779 | 22.779 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046908 | 0.046908 | 0.046908 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.70 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558838 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175799258637, Press = 0.942039890044767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 901000 -9046.1786 -9046.1786 -9178.0154 -9178.0154 255.04739 255.04739 93534.307 93534.307 -1070.7673 -1070.7673 902000 -9050.6399 -9050.6399 -9179.8803 -9179.8803 250.02428 250.02428 93601.554 93601.554 85.191163 85.191163 Loop time of 22.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.778 ns/day, 6.352 hours/ns, 43.732 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.618 | 22.618 | 22.618 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046902 | 0.046902 | 0.046902 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18038 | 0.18038 | 0.18038 | 0.0 | 0.79 Other | | 0.02129 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559526 ave 559526 max 559526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559526 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177095670057, Press = 0.926743791392379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 902000 -9050.6399 -9050.6399 -9179.8803 -9179.8803 250.02428 250.02428 93601.554 93601.554 85.191163 85.191163 903000 -9046.7939 -9046.7939 -9178.4725 -9178.4725 254.74129 254.74129 93560.778 93560.778 714.97666 714.97666 Loop time of 23.3385 on 1 procs for 1000 steps with 4000 atoms Performance: 3.702 ns/day, 6.483 hours/ns, 42.848 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.09 | 23.09 | 23.09 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06741 | 0.06741 | 0.06741 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.69 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559140 ave 559140 max 559140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559140 Ave neighs/atom = 139.785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17683866132, Press = 0.962329306437264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 903000 -9046.7939 -9046.7939 -9178.4725 -9178.4725 254.74129 254.74129 93560.778 93560.778 714.97666 714.97666 904000 -9052.2447 -9052.2447 -9181.1114 -9181.1114 249.3014 249.3014 93582.935 93582.935 -259.15486 -259.15486 Loop time of 23.3145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.892 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.065 | 23.065 | 23.065 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047268 | 0.047268 | 0.047268 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18143 | 0.18143 | 0.18143 | 0.0 | 0.78 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559146 ave 559146 max 559146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559146 Ave neighs/atom = 139.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175419219246, Press = 0.952262385242117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 904000 -9052.2447 -9052.2447 -9181.1114 -9181.1114 249.3014 249.3014 93582.935 93582.935 -259.15486 -259.15486 905000 -9046.94 -9046.94 -9180.4329 -9180.4329 258.2511 258.2511 93503.347 93503.347 170.91611 170.91611 Loop time of 22.8537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.781 ns/day, 6.348 hours/ns, 43.757 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.626 | 22.626 | 22.626 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047237 | 0.047237 | 0.047237 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.70 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559160 ave 559160 max 559160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559160 Ave neighs/atom = 139.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174189682808, Press = 0.955209148147607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 905000 -9046.94 -9046.94 -9180.4329 -9180.4329 258.2511 258.2511 93503.347 93503.347 170.91611 170.91611 906000 -9050.0526 -9050.0526 -9180.3072 -9180.3072 251.98632 251.98632 93520.957 93520.957 -138.56896 -138.56896 Loop time of 23.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.465 hours/ns, 42.970 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.041 | 23.041 | 23.041 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047319 | 0.047319 | 0.047319 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.69 Other | | 0.02343 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559784 ave 559784 max 559784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559784 Ave neighs/atom = 139.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172394717135, Press = 0.952326478934173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 906000 -9050.0526 -9050.0526 -9180.3072 -9180.3072 251.98632 251.98632 93520.957 93520.957 -138.56896 -138.56896 907000 -9048.5774 -9048.5774 -9177.9815 -9177.9815 250.34114 250.34114 93485.113 93485.113 -28.251815 -28.251815 Loop time of 23.3789 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.494 hours/ns, 42.774 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.145 | 23.145 | 23.145 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051043 | 0.051043 | 0.051043 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.69 Other | | 0.02076 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559732 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171918560424, Press = 0.959057145125196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 907000 -9048.5774 -9048.5774 -9177.9815 -9177.9815 250.34114 250.34114 93485.113 93485.113 -28.251815 -28.251815 908000 -9047.2157 -9047.2157 -9177.8424 -9177.8424 252.70631 252.70631 93523.492 93523.492 1336.0829 1336.0829 Loop time of 23.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.081 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.983 | 22.983 | 22.983 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047256 | 0.047256 | 0.047256 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.69 Other | | 0.02074 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559776 ave 559776 max 559776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559776 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171861962642, Press = 0.923039821697849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 908000 -9047.2157 -9047.2157 -9177.8424 -9177.8424 252.70631 252.70631 93523.492 93523.492 1336.0829 1336.0829 909000 -9049.0565 -9049.0565 -9178.6703 -9178.6703 250.74658 250.74658 93444.218 93444.218 1143.7695 1143.7695 Loop time of 21.9342 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.706 | 21.706 | 21.706 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046883 | 0.046883 | 0.046883 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.73 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559632 ave 559632 max 559632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559632 Ave neighs/atom = 139.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171386530933, Press = 0.949355522962289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 909000 -9049.0565 -9049.0565 -9178.6703 -9178.6703 250.74658 250.74658 93444.218 93444.218 1143.7695 1143.7695 910000 -9048.1531 -9048.1531 -9180.3834 -9180.3834 255.80838 255.80838 93628.962 93628.962 -3460.4175 -3460.4175 Loop time of 22.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.818 | 21.818 | 21.818 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046914 | 0.046914 | 0.046914 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.73 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560460 ave 560460 max 560460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560460 Ave neighs/atom = 140.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172570574042, Press = 0.948516801629879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 910000 -9048.1531 -9048.1531 -9180.3834 -9180.3834 255.80838 255.80838 93628.962 93628.962 -3460.4175 -3460.4175 911000 -9047.099 -9047.099 -9179.3222 -9179.3222 255.79489 255.79489 93493.184 93493.184 642.39258 642.39258 Loop time of 22.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04957 | 0.04957 | 0.04957 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 0.73 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559018 ave 559018 max 559018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559018 Ave neighs/atom = 139.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172998731709, Press = 0.986503675677166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 911000 -9047.099 -9047.099 -9179.3222 -9179.3222 255.79489 255.79489 93493.184 93493.184 642.39258 642.39258 912000 -9048.6376 -9048.6376 -9180.5763 -9180.5763 255.24429 255.24429 93556.408 93556.408 151.39685 151.39685 Loop time of 21.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.595 | 21.595 | 21.595 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046797 | 0.046797 | 0.046797 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.74 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559880 ave 559880 max 559880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559880 Ave neighs/atom = 139.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172113362812, Press = 0.931135484984118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 912000 -9048.6376 -9048.6376 -9180.5763 -9180.5763 255.24429 255.24429 93556.408 93556.408 151.39685 151.39685 913000 -9049.7587 -9049.7587 -9181.2618 -9181.2618 254.4018 254.4018 93474.095 93474.095 -1295.4114 -1295.4114 Loop time of 22.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.912 ns/day, 6.136 hours/ns, 45.273 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.859 | 21.859 | 21.859 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046741 | 0.046741 | 0.046741 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.73 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559610 ave 559610 max 559610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559610 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170977503307, Press = 0.944330049237445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 913000 -9049.7587 -9049.7587 -9181.2618 -9181.2618 254.4018 254.4018 93474.095 93474.095 -1295.4114 -1295.4114 914000 -9045.486 -9045.486 -9175.1255 -9175.1255 250.79638 250.79638 93471.736 93471.736 1766.4602 1766.4602 Loop time of 22.1159 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.887 | 21.887 | 21.887 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047133 | 0.047133 | 0.047133 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.73 Other | | 0.02067 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560050 ave 560050 max 560050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560050 Ave neighs/atom = 140.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170190344838, Press = 0.936569220254296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 914000 -9045.486 -9045.486 -9175.1255 -9175.1255 250.79638 250.79638 93471.736 93471.736 1766.4602 1766.4602 915000 -9047.8134 -9047.8134 -9177.2212 -9177.2212 250.34828 250.34828 93510.931 93510.931 1432.6681 1432.6681 Loop time of 22.0861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.277 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.858 | 21.858 | 21.858 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16058 | 0.16058 | 0.16058 | 0.0 | 0.73 Other | | 0.02068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560262 ave 560262 max 560262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560262 Ave neighs/atom = 140.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17172842451, Press = 0.942879266128032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 915000 -9047.8134 -9047.8134 -9177.2212 -9177.2212 250.34828 250.34828 93510.931 93510.931 1432.6681 1432.6681 916000 -9047.8257 -9047.8257 -9180.4954 -9180.4954 256.65852 256.65852 93558.114 93558.114 -1679.0683 -1679.0683 Loop time of 22.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.79 | 21.79 | 21.79 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047176 | 0.047176 | 0.047176 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.73 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559770 ave 559770 max 559770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559770 Ave neighs/atom = 139.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170775710531, Press = 0.949186609181287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 916000 -9047.8257 -9047.8257 -9180.4954 -9180.4954 256.65852 256.65852 93558.114 93558.114 -1679.0683 -1679.0683 917000 -9051.5555 -9051.5555 -9179.5626 -9179.5626 247.63854 247.63854 93567.388 93567.388 89.145736 89.145736 Loop time of 21.9566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.725 | 21.725 | 21.725 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046722 | 0.046722 | 0.046722 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 0.73 Other | | 0.02446 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559464 ave 559464 max 559464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559464 Ave neighs/atom = 139.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169880039224, Press = 0.956210043155156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 917000 -9051.5555 -9051.5555 -9179.5626 -9179.5626 247.63854 247.63854 93567.388 93567.388 89.145736 89.145736 918000 -9045.5563 -9045.5563 -9176.3993 -9176.3993 253.1246 253.1246 93543.415 93543.415 875.78214 875.78214 Loop time of 22.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.807 | 21.807 | 21.807 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046787 | 0.046787 | 0.046787 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.73 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559290 ave 559290 max 559290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559290 Ave neighs/atom = 139.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168755415031, Press = 0.930027005548752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 918000 -9045.5563 -9045.5563 -9176.3993 -9176.3993 253.1246 253.1246 93543.415 93543.415 875.78214 875.78214 919000 -9050.5823 -9050.5823 -9180.5233 -9180.5233 251.3796 251.3796 93523.695 93523.695 1246.1944 1246.1944 Loop time of 21.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.086 hours/ns, 45.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.682 | 21.682 | 21.682 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.73 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559384 ave 559384 max 559384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559384 Ave neighs/atom = 139.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167698928035, Press = 0.941754731476902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 919000 -9050.5823 -9050.5823 -9180.5233 -9180.5233 251.3796 251.3796 93523.695 93523.695 1246.1944 1246.1944 920000 -9042.302 -9042.302 -9176.2151 -9176.2151 259.064 259.064 93414.177 93414.177 2399.7758 2399.7758 Loop time of 21.9202 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.089 hours/ns, 45.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046961 | 0.046961 | 0.046961 | 0.0 | 0.21 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.74 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559702 ave 559702 max 559702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559702 Ave neighs/atom = 139.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169019370707, Press = 0.913848555526034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 920000 -9042.302 -9042.302 -9176.2151 -9176.2151 259.064 259.064 93414.177 93414.177 2399.7758 2399.7758 921000 -9048.4614 -9048.4614 -9179.0447 -9179.0447 252.62237 252.62237 93648.912 93648.912 -3274.3846 -3274.3846 Loop time of 22.2172 on 1 procs for 1000 steps with 4000 atoms Performance: 3.889 ns/day, 6.171 hours/ns, 45.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047312 | 0.047312 | 0.047312 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.74 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560376 ave 560376 max 560376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560376 Ave neighs/atom = 140.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169997304329, Press = 0.921828989370847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 921000 -9048.4614 -9048.4614 -9179.0447 -9179.0447 252.62237 252.62237 93648.912 93648.912 -3274.3846 -3274.3846 922000 -9049.6898 -9049.6898 -9178.995 -9178.995 250.14975 250.14975 93510.823 93510.823 -356.17759 -356.17759 Loop time of 21.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.086 hours/ns, 45.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046957 | 0.046957 | 0.046957 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.74 Other | | 0.02069 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558682 ave 558682 max 558682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558682 Ave neighs/atom = 139.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171308527946, Press = 0.951034341738873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 922000 -9049.6898 -9049.6898 -9178.995 -9178.995 250.14975 250.14975 93510.823 93510.823 -356.17759 -356.17759 923000 -9046.9357 -9046.9357 -9177.8414 -9177.8414 253.24592 253.24592 93604.818 93604.818 -227.56746 -227.56746 Loop time of 22.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.943 | 21.943 | 21.943 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047217 | 0.047217 | 0.047217 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.73 Other | | 0.02437 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559594 ave 559594 max 559594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559594 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170588394181, Press = 0.918246039618769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 923000 -9046.9357 -9046.9357 -9177.8414 -9177.8414 253.24592 253.24592 93604.818 93604.818 -227.56746 -227.56746 924000 -9048.3039 -9048.3039 -9178.4481 -9178.4481 251.77283 251.77283 93639.956 93639.956 -4656.2345 -4656.2345 Loop time of 21.9638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.934 ns/day, 6.101 hours/ns, 45.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.734 | 21.734 | 21.734 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047725 | 0.047725 | 0.047725 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559124 ave 559124 max 559124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559124 Ave neighs/atom = 139.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17113887605, Press = 0.907008022257909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 924000 -9048.3039 -9048.3039 -9178.4481 -9178.4481 251.77283 251.77283 93639.956 93639.956 -4656.2345 -4656.2345 925000 -9047.7098 -9047.7098 -9180.3245 -9180.3245 256.55216 256.55216 93555.704 93555.704 -713.361 -713.361 Loop time of 21.5876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.358 | 21.358 | 21.358 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047082 | 0.047082 | 0.047082 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.75 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559038 ave 559038 max 559038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559038 Ave neighs/atom = 139.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170888426255, Press = 0.92055199380721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 925000 -9047.7098 -9047.7098 -9180.3245 -9180.3245 256.55216 256.55216 93555.704 93555.704 -713.361 -713.361 926000 -9051.7483 -9051.7483 -9181.5456 -9181.5456 251.10165 251.10165 93500.761 93500.761 1769.8303 1769.8303 Loop time of 22.0407 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.122 hours/ns, 45.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.812 | 21.812 | 21.812 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046847 | 0.046847 | 0.046847 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.73 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559510 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170814691878, Press = 0.945029209642582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 926000 -9051.7483 -9051.7483 -9181.5456 -9181.5456 251.10165 251.10165 93500.761 93500.761 1769.8303 1769.8303 927000 -9047.48 -9047.48 -9177.9893 -9177.9893 252.47912 252.47912 93551.555 93551.555 988.99268 988.99268 Loop time of 21.9938 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.109 hours/ns, 45.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.765 | 21.765 | 21.765 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047039 | 0.047039 | 0.047039 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.73 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560074 ave 560074 max 560074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560074 Ave neighs/atom = 140.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170666356918, Press = 0.944800531593648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 927000 -9047.48 -9047.48 -9177.9893 -9177.9893 252.47912 252.47912 93551.555 93551.555 988.99268 988.99268 928000 -9046.7759 -9046.7759 -9178.4508 -9178.4508 254.73409 254.73409 93578.792 93578.792 248.95487 248.95487 Loop time of 21.909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.086 hours/ns, 45.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.68 | 21.68 | 21.68 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047224 | 0.047224 | 0.047224 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170403249295, Press = 0.934904145618129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 928000 -9046.7759 -9046.7759 -9178.4508 -9178.4508 254.73409 254.73409 93578.792 93578.792 248.95487 248.95487 929000 -9051.4958 -9051.4958 -9181.5063 -9181.5063 251.51412 251.51412 93515.53 93515.53 507.14118 507.14118 Loop time of 22.1317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.866 | 21.866 | 21.866 | 0.0 | 98.80 Neigh | 0.036412 | 0.036412 | 0.036412 | 0.0 | 0.16 Comm | 0.04716 | 0.04716 | 0.04716 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.73 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.882 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170498342731, Press = 0.942777182118121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 929000 -9051.4958 -9051.4958 -9181.5063 -9181.5063 251.51412 251.51412 93515.53 93515.53 507.14118 507.14118 930000 -9046.0391 -9046.0391 -9178.6138 -9178.6138 256.47483 256.47483 93582.566 93582.566 0.55921245 0.55921245 Loop time of 21.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.688 | 21.688 | 21.688 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04706 | 0.04706 | 0.04706 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.73 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559794 ave 559794 max 559794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559794 Ave neighs/atom = 139.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171509233525, Press = 0.909491717780048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 930000 -9046.0391 -9046.0391 -9178.6138 -9178.6138 256.47483 256.47483 93582.566 93582.566 0.55921245 0.55921245 931000 -9048.7159 -9048.7159 -9181.5767 -9181.5767 257.02812 257.02812 93536.21 93536.21 36.994135 36.994135 Loop time of 22.0452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.816 | 21.816 | 21.816 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046837 | 0.046837 | 0.046837 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.73 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559302 ave 559302 max 559302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559302 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172409562988, Press = 0.943040738798093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 931000 -9048.7159 -9048.7159 -9181.5767 -9181.5767 257.02812 257.02812 93536.21 93536.21 36.994135 36.994135 932000 -9047.1554 -9047.1554 -9178.6432 -9178.6432 254.37212 254.37212 93577.499 93577.499 2366.0456 2366.0456 Loop time of 21.9019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.673 | 21.673 | 21.673 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047199 | 0.047199 | 0.047199 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.74 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559660 ave 559660 max 559660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559660 Ave neighs/atom = 139.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172809042138, Press = 0.940604147410391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 932000 -9047.1554 -9047.1554 -9178.6432 -9178.6432 254.37212 254.37212 93577.499 93577.499 2366.0456 2366.0456 933000 -9045.7441 -9045.7441 -9176.3337 -9176.3337 252.63458 252.63458 93640.362 93640.362 -1694.0817 -1694.0817 Loop time of 21.93 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.092 hours/ns, 45.600 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.701 | 21.701 | 21.701 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047243 | 0.047243 | 0.047243 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.74 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559398 ave 559398 max 559398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559398 Ave neighs/atom = 139.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173357395816, Press = 0.943987743545469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 933000 -9045.7441 -9045.7441 -9176.3337 -9176.3337 252.63458 252.63458 93640.362 93640.362 -1694.0817 -1694.0817 934000 -9049.2272 -9049.2272 -9178.2206 -9178.2206 249.54641 249.54641 93569.54 93569.54 915.63536 915.63536 Loop time of 21.9691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.103 hours/ns, 45.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.739 | 21.739 | 21.739 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047092 | 0.047092 | 0.047092 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.74 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558858 ave 558858 max 558858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558858 Ave neighs/atom = 139.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174979118561, Press = 0.925868191332621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 934000 -9049.2272 -9049.2272 -9178.2206 -9178.2206 249.54641 249.54641 93569.54 93569.54 915.63536 915.63536 935000 -9045.4558 -9045.4558 -9178.9828 -9178.9828 258.31709 258.31709 93557.72 93557.72 -1074.6811 -1074.6811 Loop time of 21.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046988 | 0.046988 | 0.046988 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.74 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559566 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175898151418, Press = 0.912151638583989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 935000 -9045.4558 -9045.4558 -9178.9828 -9178.9828 258.31709 258.31709 93557.72 93557.72 -1074.6811 -1074.6811 936000 -9052.8443 -9052.8443 -9180.9269 -9180.9269 247.78444 247.78444 93551.946 93551.946 1197.663 1197.663 Loop time of 22.099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.139 hours/ns, 45.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.869 | 21.869 | 21.869 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047144 | 0.047144 | 0.047144 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.73 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559366 ave 559366 max 559366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559366 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175906551626, Press = 0.939086391507699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 936000 -9052.8443 -9052.8443 -9180.9269 -9180.9269 247.78444 247.78444 93551.946 93551.946 1197.663 1197.663 937000 -9048.1243 -9048.1243 -9177.1785 -9177.1785 249.66397 249.66397 93565.26 93565.26 -1156.6825 -1156.6825 Loop time of 21.7512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.523 | 21.523 | 21.523 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.74 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559378 ave 559378 max 559378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559378 Ave neighs/atom = 139.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174305709135, Press = 0.921368408957531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 937000 -9048.1243 -9048.1243 -9177.1785 -9177.1785 249.66397 249.66397 93565.26 93565.26 -1156.6825 -1156.6825 938000 -9051.3241 -9051.3241 -9181.8171 -9181.8171 252.44759 252.44759 93594.24 93594.24 -403.00758 -403.00758 Loop time of 22.218 on 1 procs for 1000 steps with 4000 atoms Performance: 3.889 ns/day, 6.172 hours/ns, 45.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048409 | 0.048409 | 0.048409 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.73 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559338 ave 559338 max 559338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559338 Ave neighs/atom = 139.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174485343435, Press = 0.905422391859443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 938000 -9051.3241 -9051.3241 -9181.8171 -9181.8171 252.44759 252.44759 93594.24 93594.24 -403.00758 -403.00758 939000 -9045.9217 -9045.9217 -9178.3183 -9178.3183 256.13007 256.13007 93536.965 93536.965 941.94275 941.94275 Loop time of 21.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.086 hours/ns, 45.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.682 | 21.682 | 21.682 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046948 | 0.046948 | 0.046948 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.74 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559136 ave 559136 max 559136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559136 Ave neighs/atom = 139.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173927135789, Press = 0.928774132560323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 939000 -9045.9217 -9045.9217 -9178.3183 -9178.3183 256.13007 256.13007 93536.965 93536.965 941.94275 941.94275 940000 -9052.7225 -9052.7225 -9181.3021 -9181.3021 248.74606 248.74606 93552.435 93552.435 450.92438 450.92438 Loop time of 21.7997 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.055 hours/ns, 45.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046873 | 0.046873 | 0.046873 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.74 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173439616436, Press = 0.905720055939255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 940000 -9052.7225 -9052.7225 -9181.3021 -9181.3021 248.74606 248.74606 93552.435 93552.435 450.92438 450.92438 941000 -9049.4989 -9049.4989 -9180.4491 -9180.4491 253.33191 253.33191 93590.382 93590.382 -177.63849 -177.63849 Loop time of 21.9383 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.709 | 21.709 | 21.709 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046957 | 0.046957 | 0.046957 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.74 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559320 ave 559320 max 559320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559320 Ave neighs/atom = 139.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173158969569, Press = 0.931470579397113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 941000 -9049.4989 -9049.4989 -9180.4491 -9180.4491 253.33191 253.33191 93590.382 93590.382 -177.63849 -177.63849 942000 -9047.3324 -9047.3324 -9178.7674 -9178.7674 254.27007 254.27007 93639.637 93639.637 -1477.1425 -1477.1425 Loop time of 21.6542 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.427 | 21.427 | 21.427 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.74 Other | | 0.02008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559086 ave 559086 max 559086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559086 Ave neighs/atom = 139.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171889384094, Press = 0.924643475881583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 942000 -9047.3324 -9047.3324 -9178.7674 -9178.7674 254.27007 254.27007 93639.637 93639.637 -1477.1425 -1477.1425 943000 -9049.3238 -9049.3238 -9179.6191 -9179.6191 252.06506 252.06506 93580.943 93580.943 2954.0806 2954.0806 Loop time of 21.8871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.080 hours/ns, 45.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.659 | 21.659 | 21.659 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046948 | 0.046948 | 0.046948 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.74 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558892 ave 558892 max 558892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558892 Ave neighs/atom = 139.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172351752364, Press = 0.915811378122952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 943000 -9049.3238 -9049.3238 -9179.6191 -9179.6191 252.06506 252.06506 93580.943 93580.943 2954.0806 2954.0806 944000 -9045.2222 -9045.2222 -9179.0794 -9179.0794 258.9558 258.9558 93609.736 93609.736 1376.1585 1376.1585 Loop time of 22.0816 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.835 | 21.835 | 21.835 | 0.0 | 98.88 Neigh | 0.016658 | 0.016658 | 0.016658 | 0.0 | 0.08 Comm | 0.047563 | 0.047563 | 0.047563 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.73 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558948 ave 558948 max 558948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558948 Ave neighs/atom = 139.737 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172521242457, Press = 0.903157364880459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 944000 -9045.2222 -9045.2222 -9179.0794 -9179.0794 258.9558 258.9558 93609.736 93609.736 1376.1585 1376.1585 945000 -9050.3177 -9050.3177 -9179.2881 -9179.2881 249.50211 249.50211 93607.601 93607.601 825.38073 825.38073 Loop time of 21.7515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.526 | 21.526 | 21.526 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046374 | 0.046374 | 0.046374 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.73 Other | | 0.02011 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559022 ave 559022 max 559022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559022 Ave neighs/atom = 139.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172590642316, Press = 0.919708367299949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 945000 -9050.3177 -9050.3177 -9179.2881 -9179.2881 249.50211 249.50211 93607.601 93607.601 825.38073 825.38073 946000 -9048.2109 -9048.2109 -9182.3842 -9182.3842 259.56724 259.56724 93622.832 93622.832 -645.22599 -645.22599 Loop time of 22.05 on 1 procs for 1000 steps with 4000 atoms Performance: 3.918 ns/day, 6.125 hours/ns, 45.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.821 | 21.821 | 21.821 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047148 | 0.047148 | 0.047148 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.73 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559226 ave 559226 max 559226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559226 Ave neighs/atom = 139.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170782477232, Press = 0.903747761093209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 946000 -9048.2109 -9048.2109 -9182.3842 -9182.3842 259.56724 259.56724 93622.832 93622.832 -645.22599 -645.22599 947000 -9049.2621 -9049.2621 -9178.7131 -9178.7131 250.43185 250.43185 93655.827 93655.827 1927.2338 1927.2338 Loop time of 21.9174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.626 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046935 | 0.046935 | 0.046935 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.73 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559274 ave 559274 max 559274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559274 Ave neighs/atom = 139.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170807670088, Press = 0.906526228116794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 947000 -9049.2621 -9049.2621 -9178.7131 -9178.7131 250.43185 250.43185 93655.827 93655.827 1927.2338 1927.2338 948000 -9055.1146 -9055.1146 -9185.518 -9185.518 252.27425 252.27425 93655.29 93655.29 -2120.1455 -2120.1455 Loop time of 22.0178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.789 | 21.789 | 21.789 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047244 | 0.047244 | 0.047244 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.73 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559092 ave 559092 max 559092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559092 Ave neighs/atom = 139.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17042317695, Press = 0.876676879283244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 948000 -9055.1146 -9055.1146 -9185.518 -9185.518 252.27425 252.27425 93655.29 93655.29 -2120.1455 -2120.1455 949000 -9048.6536 -9048.6536 -9179.7477 -9179.7477 253.61036 253.61036 93658.249 93658.249 -1301.6322 -1301.6322 Loop time of 21.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.547 | 21.547 | 21.547 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046996 | 0.046996 | 0.046996 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.74 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559088 ave 559088 max 559088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559088 Ave neighs/atom = 139.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168832160757, Press = 0.9241811099313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 949000 -9048.6536 -9048.6536 -9179.7477 -9179.7477 253.61036 253.61036 93658.249 93658.249 -1301.6322 -1301.6322 950000 -9046.868 -9046.868 -9180.5119 -9180.5119 258.54311 258.54311 93646.215 93646.215 -434.41935 -434.41935 Loop time of 21.9984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.111 hours/ns, 45.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.769 | 21.769 | 21.769 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.73 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559006 ave 559006 max 559006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559006 Ave neighs/atom = 139.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168275463416, Press = 0.89931572722049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 950000 -9046.868 -9046.868 -9180.5119 -9180.5119 258.54311 258.54311 93646.215 93646.215 -434.41935 -434.41935 951000 -9050.0574 -9050.0574 -9182.3232 -9182.3232 255.87714 255.87714 93576.636 93576.636 220.46923 220.46923 Loop time of 21.8912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.680 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.659 | 21.659 | 21.659 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.75 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559120 ave 559120 max 559120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559120 Ave neighs/atom = 139.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169703471019, Press = 0.932941651327007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 951000 -9050.0574 -9050.0574 -9182.3232 -9182.3232 255.87714 255.87714 93576.636 93576.636 220.46923 220.46923 952000 -9043.8998 -9043.8998 -9176.9991 -9176.9991 257.48963 257.48963 93671.921 93671.921 -196.93568 -196.93568 Loop time of 21.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.722 | 21.722 | 21.722 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047094 | 0.047094 | 0.047094 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.73 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559554 ave 559554 max 559554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559554 Ave neighs/atom = 139.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171331208988, Press = 0.901008842210504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 952000 -9043.8998 -9043.8998 -9176.9991 -9176.9991 257.48963 257.48963 93671.921 93671.921 -196.93568 -196.93568 953000 -9050.0411 -9050.0411 -9180.1266 -9180.1266 251.6592 251.6592 93644.657 93644.657 2015.7666 2015.7666 Loop time of 21.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.539 | 21.539 | 21.539 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047284 | 0.047284 | 0.047284 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.74 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558696 ave 558696 max 558696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558696 Ave neighs/atom = 139.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172376948042, Press = 0.890180664982874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 953000 -9050.0411 -9050.0411 -9180.1266 -9180.1266 251.6592 251.6592 93644.657 93644.657 2015.7666 2015.7666 954000 -9045.8947 -9045.8947 -9175.0689 -9175.0689 249.89622 249.89622 93621.068 93621.068 219.21377 219.21377 Loop time of 21.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.35 | 21.35 | 21.35 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047121 | 0.047121 | 0.047121 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.74 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558938 ave 558938 max 558938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558938 Ave neighs/atom = 139.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174125867312, Press = 0.887590094948378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 954000 -9045.8947 -9045.8947 -9175.0689 -9175.0689 249.89622 249.89622 93621.068 93621.068 219.21377 219.21377 955000 -9047.4 -9047.4 -9179.3494 -9179.3494 255.26507 255.26507 93663.971 93663.971 -749.61536 -749.61536 Loop time of 21.9138 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 0.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.74 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559100 ave 559100 max 559100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559100 Ave neighs/atom = 139.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174662038793, Press = 0.885209654325469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 955000 -9047.4 -9047.4 -9179.3494 -9179.3494 255.26507 255.26507 93663.971 93663.971 -749.61536 -749.61536 956000 -9054.2356 -9054.2356 -9184.1639 -9184.1639 251.35516 251.35516 93661.894 93661.894 518.8366 518.8366 Loop time of 21.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.573 | 21.573 | 21.573 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047014 | 0.047014 | 0.047014 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.74 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558956 ave 558956 max 558956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558956 Ave neighs/atom = 139.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174293534807, Press = 0.877938121733574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 956000 -9054.2356 -9054.2356 -9184.1639 -9184.1639 251.35516 251.35516 93661.894 93661.894 518.8366 518.8366 957000 -9046.8358 -9046.8358 -9181.5003 -9181.5003 260.5176 260.5176 93647.283 93647.283 -197.87589 -197.87589 Loop time of 21.8945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.673 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.667 | 21.667 | 21.667 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046915 | 0.046915 | 0.046915 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.73 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558818 ave 558818 max 558818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558818 Ave neighs/atom = 139.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172721632402, Press = 0.887312212104406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 957000 -9046.8358 -9046.8358 -9181.5003 -9181.5003 260.5176 260.5176 93647.283 93647.283 -197.87589 -197.87589 958000 -9051.1338 -9051.1338 -9183.3698 -9183.3698 255.81937 255.81937 93661.161 93661.161 454.5724 454.5724 Loop time of 21.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047139 | 0.047139 | 0.047139 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.74 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559004 ave 559004 max 559004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559004 Ave neighs/atom = 139.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172081538361, Press = 0.883442456897516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 958000 -9051.1338 -9051.1338 -9183.3698 -9183.3698 255.81937 255.81937 93661.161 93661.161 454.5724 454.5724 959000 -9050.6678 -9050.6678 -9182.4484 -9182.4484 254.93862 254.93862 93698.279 93698.279 -18.86657 -18.86657 Loop time of 21.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.759 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047347 | 0.047347 | 0.047347 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.74 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558836 ave 558836 max 558836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558836 Ave neighs/atom = 139.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170723209341, Press = 0.897327077923381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 959000 -9050.6678 -9050.6678 -9182.4484 -9182.4484 254.93862 254.93862 93698.279 93698.279 -18.86657 -18.86657 960000 -9048.1054 -9048.1054 -9179.2363 -9179.2363 253.68169 253.68169 93661.177 93661.177 2133.3862 2133.3862 Loop time of 22.0212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.117 hours/ns, 45.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 98.88 Neigh | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.08 Comm | 0.047527 | 0.047527 | 0.047527 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.73 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558824 ave 558824 max 558824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558824 Ave neighs/atom = 139.706 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170170726804, Press = 0.889854395381765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 960000 -9048.1054 -9048.1054 -9179.2363 -9179.2363 253.68169 253.68169 93661.177 93661.177 2133.3862 2133.3862 961000 -9051.5137 -9051.5137 -9181.8361 -9181.8361 252.11739 252.11739 93630.821 93630.821 -118.26551 -118.26551 Loop time of 21.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047554 | 0.047554 | 0.047554 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.74 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559000 ave 559000 max 559000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559000 Ave neighs/atom = 139.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169934754045, Press = 0.913904490372388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 961000 -9051.5137 -9051.5137 -9181.8361 -9181.8361 252.11739 252.11739 93630.821 93630.821 -118.26551 -118.26551 962000 -9046.5759 -9046.5759 -9181.0536 -9181.0536 260.15625 260.15625 93625.596 93625.596 1109.8642 1109.8642 Loop time of 22.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.380 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.807 | 21.807 | 21.807 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047136 | 0.047136 | 0.047136 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.73 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559214 ave 559214 max 559214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559214 Ave neighs/atom = 139.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170406252348, Press = 0.893328261808214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 962000 -9046.5759 -9046.5759 -9181.0536 -9181.0536 260.15625 260.15625 93625.596 93625.596 1109.8642 1109.8642 963000 -9051.5158 -9051.5158 -9182.9085 -9182.9085 254.18805 254.18805 93664.798 93664.798 -405.04027 -405.04027 Loop time of 21.9654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.526 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.736 | 21.736 | 21.736 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04768 | 0.04768 | 0.04768 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.73 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559350 ave 559350 max 559350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559350 Ave neighs/atom = 139.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170052663411, Press = 0.898080280440898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 963000 -9051.5158 -9051.5158 -9182.9085 -9182.9085 254.18805 254.18805 93664.798 93664.798 -405.04027 -405.04027 964000 -9047.7334 -9047.7334 -9179.7295 -9179.7295 255.35542 255.35542 93704.569 93704.569 1180.1402 1180.1402 Loop time of 21.9813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.106 hours/ns, 45.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.753 | 21.753 | 21.753 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046988 | 0.046988 | 0.046988 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.73 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558974 ave 558974 max 558974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558974 Ave neighs/atom = 139.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169783383629, Press = 0.900669375469797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 964000 -9047.7334 -9047.7334 -9179.7295 -9179.7295 255.35542 255.35542 93704.569 93704.569 1180.1402 1180.1402 965000 -9050.9618 -9050.9618 -9179.9684 -9179.9684 249.57196 249.57196 93622.264 93622.264 161.00186 161.00186 Loop time of 22.093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.864 | 21.864 | 21.864 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047049 | 0.047049 | 0.047049 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.73 Other | | 0.02072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558718 ave 558718 max 558718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558718 Ave neighs/atom = 139.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169799459791, Press = 0.867078418684119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 965000 -9050.9618 -9050.9618 -9179.9684 -9179.9684 249.57196 249.57196 93622.264 93622.264 161.00186 161.00186 966000 -9043.1859 -9043.1859 -9175.6946 -9175.6946 256.34717 256.34717 93756.266 93756.266 -858.22458 -858.22458 Loop time of 21.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.551 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.724 | 21.724 | 21.724 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046936 | 0.046936 | 0.046936 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.74 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559458 ave 559458 max 559458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559458 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17044333543, Press = 0.896325416184203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 966000 -9043.1859 -9043.1859 -9175.6946 -9175.6946 256.34717 256.34717 93756.266 93756.266 -858.22458 -858.22458 967000 -9050.1013 -9050.1013 -9179.8906 -9179.8906 251.08617 251.08617 93744.912 93744.912 -2374.7644 -2374.7644 Loop time of 21.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046727 | 0.046727 | 0.046727 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.74 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558026 ave 558026 max 558026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558026 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17148441463, Press = 0.883040508439614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 967000 -9050.1013 -9050.1013 -9179.8906 -9179.8906 251.08617 251.08617 93744.912 93744.912 -2374.7644 -2374.7644 968000 -9046.4416 -9046.4416 -9178.1686 -9178.1686 254.83462 254.83462 93603.646 93603.646 688.38628 688.38628 Loop time of 21.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.767 | 21.767 | 21.767 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047165 | 0.047165 | 0.047165 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558358 ave 558358 max 558358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558358 Ave neighs/atom = 139.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171310516971, Press = 0.884719717196826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 968000 -9046.4416 -9046.4416 -9178.1686 -9178.1686 254.83462 254.83462 93603.646 93603.646 688.38628 688.38628 969000 -9050.7563 -9050.7563 -9181.1777 -9181.1777 252.30915 252.30915 93577.431 93577.431 -344.98775 -344.98775 Loop time of 21.9286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.699 | 21.699 | 21.699 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047177 | 0.047177 | 0.047177 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.74 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559284 ave 559284 max 559284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559284 Ave neighs/atom = 139.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172634217661, Press = 0.858437122777508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 969000 -9050.7563 -9050.7563 -9181.1777 -9181.1777 252.30915 252.30915 93577.431 93577.431 -344.98775 -344.98775 970000 -9047.1812 -9047.1812 -9179.4194 -9179.4194 255.82388 255.82388 93652.827 93652.827 1706.7742 1706.7742 Loop time of 21.863 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.636 | 21.636 | 21.636 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.73 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559324 ave 559324 max 559324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559324 Ave neighs/atom = 139.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172509635094, Press = 0.898281415973087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 970000 -9047.1812 -9047.1812 -9179.4194 -9179.4194 255.82388 255.82388 93652.827 93652.827 1706.7742 1706.7742 971000 -9048.8114 -9048.8114 -9179.4782 -9179.4782 252.7838 252.7838 93611.314 93611.314 92.443143 92.443143 Loop time of 22.0269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.797 | 21.797 | 21.797 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046871 | 0.046871 | 0.046871 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.74 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558942 ave 558942 max 558942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558942 Ave neighs/atom = 139.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171677879156, Press = 0.880815845580546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 971000 -9048.8114 -9048.8114 -9179.4782 -9179.4782 252.7838 252.7838 93611.314 93611.314 92.443143 92.443143 972000 -9046.3596 -9046.3596 -9179.4663 -9179.4663 257.50396 257.50396 93722.24 93722.24 -968.82598 -968.82598 Loop time of 22.0967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.854 | 21.854 | 21.854 | 0.0 | 98.90 Neigh | 0.014284 | 0.014284 | 0.014284 | 0.0 | 0.06 Comm | 0.046663 | 0.046663 | 0.046663 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.73 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559152 ave 559152 max 559152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559152 Ave neighs/atom = 139.788 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173497630615, Press = 0.898803011385009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 972000 -9046.3596 -9046.3596 -9179.4663 -9179.4663 257.50396 257.50396 93722.24 93722.24 -968.82598 -968.82598 973000 -9051.8686 -9051.8686 -9179.6808 -9179.6808 247.26121 247.26121 93581.498 93581.498 1648.3081 1648.3081 Loop time of 21.8893 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.66 | 21.66 | 21.66 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047636 | 0.047636 | 0.047636 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.74 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558552 ave 558552 max 558552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558552 Ave neighs/atom = 139.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173302064234, Press = 0.887025346991619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 973000 -9051.8686 -9051.8686 -9179.6808 -9179.6808 247.26121 247.26121 93581.498 93581.498 1648.3081 1648.3081 974000 -9048.1578 -9048.1578 -9181.1976 -9181.1976 257.37469 257.37469 93688.725 93688.725 1443.6766 1443.6766 Loop time of 22.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.118 hours/ns, 45.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.796 | 21.796 | 21.796 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046859 | 0.046859 | 0.046859 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.73 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559656 ave 559656 max 559656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559656 Ave neighs/atom = 139.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173794041511, Press = 0.902220726872777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 974000 -9048.1578 -9048.1578 -9181.1976 -9181.1976 257.37469 257.37469 93688.725 93688.725 1443.6766 1443.6766 975000 -9051.2455 -9051.2455 -9181.4535 -9181.4535 251.89613 251.89613 93655.956 93655.956 -124.33737 -124.33737 Loop time of 21.7799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0467 | 0.0467 | 0.0467 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.74 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558784 ave 558784 max 558784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558784 Ave neighs/atom = 139.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173322607981, Press = 0.885144787026808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 975000 -9051.2455 -9051.2455 -9181.4535 -9181.4535 251.89613 251.89613 93655.956 93655.956 -124.33737 -124.33737 976000 -9048.2883 -9048.2883 -9180.5393 -9180.5393 255.8486 255.8486 93615.695 93615.695 -1319.0234 -1319.0234 Loop time of 21.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046834 | 0.046834 | 0.046834 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.74 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558746 ave 558746 max 558746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558746 Ave neighs/atom = 139.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173356463776, Press = 0.893329888101351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 976000 -9048.2883 -9048.2883 -9180.5393 -9180.5393 255.8486 255.8486 93615.695 93615.695 -1319.0234 -1319.0234 977000 -9051.9386 -9051.9386 -9182.5899 -9182.5899 252.75384 252.75384 93602.172 93602.172 570.19554 570.19554 Loop time of 21.8812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.653 | 21.653 | 21.653 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.73 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559004 ave 559004 max 559004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559004 Ave neighs/atom = 139.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172880667979, Press = 0.864404076034695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 977000 -9051.9386 -9051.9386 -9182.5899 -9182.5899 252.75384 252.75384 93602.172 93602.172 570.19554 570.19554 978000 -9049.9343 -9049.9343 -9181.6504 -9181.6504 254.81374 254.81374 93609.151 93609.151 541.27458 541.27458 Loop time of 21.829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.601 | 21.601 | 21.601 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046784 | 0.046784 | 0.046784 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.74 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559280 ave 559280 max 559280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559280 Ave neighs/atom = 139.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173153933981, Press = 0.854785661921894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 978000 -9049.9343 -9049.9343 -9181.6504 -9181.6504 254.81374 254.81374 93609.151 93609.151 541.27458 541.27458 979000 -9046.2303 -9046.2303 -9179.2528 -9179.2528 257.34119 257.34119 93640.297 93640.297 -1137.133 -1137.133 Loop time of 21.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.668 | 21.668 | 21.668 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046728 | 0.046728 | 0.046728 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.73 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559180 ave 559180 max 559180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559180 Ave neighs/atom = 139.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174182155671, Press = 0.862921304376481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 979000 -9046.2303 -9046.2303 -9179.2528 -9179.2528 257.34119 257.34119 93640.297 93640.297 -1137.133 -1137.133 980000 -9050.7081 -9050.7081 -9182.356 -9182.356 254.68188 254.68188 93707.022 93707.022 675.08339 675.08339 Loop time of 21.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.821 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.595 | 21.595 | 21.595 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046934 | 0.046934 | 0.046934 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.74 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558928 ave 558928 max 558928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558928 Ave neighs/atom = 139.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174911635832, Press = 0.852213665292807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 980000 -9050.7081 -9050.7081 -9182.356 -9182.356 254.68188 254.68188 93707.022 93707.022 675.08339 675.08339 981000 -9046.072 -9046.072 -9178.0833 -9178.0833 255.38486 255.38486 93670.465 93670.465 947.85526 947.85526 Loop time of 21.7757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.547 | 21.547 | 21.547 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046577 | 0.046577 | 0.046577 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.74 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558670 ave 558670 max 558670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558670 Ave neighs/atom = 139.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175630853231, Press = 0.870274656554827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 981000 -9046.072 -9046.072 -9178.0833 -9178.0833 255.38486 255.38486 93670.465 93670.465 947.85526 947.85526 982000 -9049.6921 -9049.6921 -9180.0988 -9180.0988 252.2807 252.2807 93698.338 93698.338 -2314.0805 -2314.0805 Loop time of 21.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.635 | 21.635 | 21.635 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047102 | 0.047102 | 0.047102 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.74 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559014 ave 559014 max 559014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559014 Ave neighs/atom = 139.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176267485216, Press = 0.865327249856435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 982000 -9049.6921 -9049.6921 -9180.0988 -9180.0988 252.2807 252.2807 93698.338 93698.338 -2314.0805 -2314.0805 983000 -9046.255 -9046.255 -9179.3837 -9179.3837 257.5464 257.5464 93702.098 93702.098 -2182.1091 -2182.1091 Loop time of 22.0027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047202 | 0.047202 | 0.047202 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.73 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558736 ave 558736 max 558736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558736 Ave neighs/atom = 139.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176042081248, Press = 0.872007221638942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 983000 -9046.255 -9046.255 -9179.3837 -9179.3837 257.5464 257.5464 93702.098 93702.098 -2182.1091 -2182.1091 984000 -9051.9677 -9051.9677 -9181.6137 -9181.6137 250.80888 250.80888 93694.835 93694.835 -2971.4648 -2971.4648 Loop time of 22.0043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.926 ns/day, 6.112 hours/ns, 45.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046859 | 0.046859 | 0.046859 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.73 Other | | 0.02197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558668 ave 558668 max 558668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558668 Ave neighs/atom = 139.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177424127575, Press = 0.847872969942831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 984000 -9051.9677 -9051.9677 -9181.6137 -9181.6137 250.80888 250.80888 93694.835 93694.835 -2971.4648 -2971.4648 985000 -9043.2922 -9043.2922 -9176.7763 -9176.7763 258.23401 258.23401 93635.47 93635.47 354.22464 354.22464 Loop time of 21.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.040 hours/ns, 45.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.517 | 21.517 | 21.517 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.74 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558748 ave 558748 max 558748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558748 Ave neighs/atom = 139.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178159521616, Press = 0.902108646519205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 985000 -9043.2922 -9043.2922 -9176.7763 -9176.7763 258.23401 258.23401 93635.47 93635.47 354.22464 354.22464 986000 -9048.2855 -9048.2855 -9180.8999 -9180.8999 256.55152 256.55152 93741.522 93741.522 -5462.9946 -5462.9946 Loop time of 21.6961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.468 | 21.468 | 21.468 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.74 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558920 ave 558920 max 558920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558920 Ave neighs/atom = 139.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178594600509, Press = 0.847890495692395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 986000 -9048.2855 -9048.2855 -9180.8999 -9180.8999 256.55152 256.55152 93741.522 93741.522 -5462.9946 -5462.9946 987000 -9053.9519 -9053.9519 -9183.8612 -9183.8612 251.3185 251.3185 93715.14 93715.14 538.37486 538.37486 Loop time of 21.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.072 hours/ns, 45.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.631 | 21.631 | 21.631 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047357 | 0.047357 | 0.047357 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.73 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558300 ave 558300 max 558300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558300 Ave neighs/atom = 139.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177760714738, Press = 0.862598545162494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 987000 -9053.9519 -9053.9519 -9183.8612 -9183.8612 251.3185 251.3185 93715.14 93715.14 538.37486 538.37486 988000 -9048.4168 -9048.4168 -9180.879 -9180.879 256.25713 256.25713 93590.424 93590.424 1301.3173 1301.3173 Loop time of 21.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.096 hours/ns, 45.567 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.704 | 21.704 | 21.704 | 0.0 | 98.90 Neigh | 0.013144 | 0.013144 | 0.013144 | 0.0 | 0.06 Comm | 0.046948 | 0.046948 | 0.046948 | 0.0 | 0.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.74 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559330 ave 559330 max 559330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559330 Ave neighs/atom = 139.833 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176928180801, Press = 0.861582871934687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 988000 -9048.4168 -9048.4168 -9180.879 -9180.879 256.25713 256.25713 93590.424 93590.424 1301.3173 1301.3173 989000 -9055.2812 -9055.2812 -9182.4414 -9182.4414 246.00014 246.00014 93652.345 93652.345 -2035.3761 -2035.3761 Loop time of 21.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.721 | 21.721 | 21.721 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047266 | 0.047266 | 0.047266 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.73 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559400 ave 559400 max 559400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559400 Ave neighs/atom = 139.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175485098075, Press = 0.848311450368949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 989000 -9055.2812 -9055.2812 -9182.4414 -9182.4414 246.00014 246.00014 93652.345 93652.345 -2035.3761 -2035.3761 990000 -9050.3641 -9050.3641 -9182.6151 -9182.6151 255.84852 255.84852 93659.25 93659.25 -440.01625 -440.01625 Loop time of 21.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.673 | 21.673 | 21.673 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047041 | 0.047041 | 0.047041 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.74 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559078 ave 559078 max 559078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559078 Ave neighs/atom = 139.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174986874479, Press = 0.860631887270369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 990000 -9050.3641 -9050.3641 -9182.6151 -9182.6151 255.84852 255.84852 93659.25 93659.25 -440.01625 -440.01625 991000 -9046.1045 -9046.1045 -9177.7045 -9177.7045 254.58911 254.58911 93679.63 93679.63 -241.32361 -241.32361 Loop time of 21.9077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.646 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047159 | 0.047159 | 0.047159 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.74 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558808 ave 558808 max 558808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558808 Ave neighs/atom = 139.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175005082972, Press = 0.878320390318136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 991000 -9046.1045 -9046.1045 -9177.7045 -9177.7045 254.58911 254.58911 93679.63 93679.63 -241.32361 -241.32361 992000 -9047.2745 -9047.2745 -9179.1416 -9179.1416 255.10592 255.10592 93587.446 93587.446 2341.8122 2341.8122 Loop time of 21.8095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.581 | 21.581 | 21.581 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046978 | 0.046978 | 0.046978 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558848 ave 558848 max 558848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558848 Ave neighs/atom = 139.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175871338159, Press = 0.880241004512683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 992000 -9047.2745 -9047.2745 -9179.1416 -9179.1416 255.10592 255.10592 93587.446 93587.446 2341.8122 2341.8122 993000 -9045.0484 -9045.0484 -9178.5901 -9178.5901 258.3456 258.3456 93700.109 93700.109 1666.8818 1666.8818 Loop time of 22.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.118 hours/ns, 45.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.797 | 21.797 | 21.797 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046649 | 0.046649 | 0.046649 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.73 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559414 ave 559414 max 559414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559414 Ave neighs/atom = 139.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176162936695, Press = 0.861283520248867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 993000 -9045.0484 -9045.0484 -9178.5901 -9178.5901 258.3456 258.3456 93700.109 93700.109 1666.8818 1666.8818 994000 -9049.8879 -9049.8879 -9179.8007 -9179.8007 251.32524 251.32524 93675.409 93675.409 -3171.192 -3171.192 Loop time of 21.9352 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.707 | 21.707 | 21.707 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047518 | 0.047518 | 0.047518 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.73 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558796 ave 558796 max 558796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558796 Ave neighs/atom = 139.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177972659347, Press = 0.825081053022722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 994000 -9049.8879 -9049.8879 -9179.8007 -9179.8007 251.32524 251.32524 93675.409 93675.409 -3171.192 -3171.192 995000 -9047.7321 -9047.7321 -9179.6262 -9179.6262 255.15804 255.15804 93677.797 93677.797 402.70234 402.70234 Loop time of 21.7834 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.051 hours/ns, 45.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.554 | 21.554 | 21.554 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047139 | 0.047139 | 0.047139 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559028 ave 559028 max 559028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559028 Ave neighs/atom = 139.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177912453891, Press = 0.841326119503492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 995000 -9047.7321 -9047.7321 -9179.6262 -9179.6262 255.15804 255.15804 93677.797 93677.797 402.70234 402.70234 996000 -9050.8115 -9050.8115 -9181.0885 -9181.0885 252.02976 252.02976 93669.154 93669.154 476.29192 476.29192 Loop time of 21.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047139 | 0.047139 | 0.047139 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.74 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558742 ave 558742 max 558742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558742 Ave neighs/atom = 139.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177885809949, Press = 0.865296683054079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 996000 -9050.8115 -9050.8115 -9181.0885 -9181.0885 252.02976 252.02976 93669.154 93669.154 476.29192 476.29192 997000 -9046.4093 -9046.4093 -9176.09 -9176.09 250.87621 250.87621 93580.082 93580.082 1147.6435 1147.6435 Loop time of 21.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.604 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047296 | 0.047296 | 0.047296 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.74 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559064 ave 559064 max 559064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559064 Ave neighs/atom = 139.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178731222306, Press = 0.844594414648413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 997000 -9046.4093 -9046.4093 -9176.09 -9176.09 250.87621 250.87621 93580.082 93580.082 1147.6435 1147.6435 998000 -9052.496 -9052.496 -9182.3766 -9182.3766 251.26275 251.26275 93643.329 93643.329 -154.63118 -154.63118 Loop time of 21.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.663 | 21.663 | 21.663 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047202 | 0.047202 | 0.047202 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.74 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559458 ave 559458 max 559458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559458 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179406706065, Press = 0.824794816157242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 998000 -9052.496 -9052.496 -9182.3766 -9182.3766 251.26275 251.26275 93643.329 93643.329 -154.63118 -154.63118 999000 -9049.9244 -9049.9244 -9182.0198 -9182.0198 255.54737 255.54737 93684.291 93684.291 -1850.4737 -1850.4737 Loop time of 21.874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.645 | 21.645 | 21.645 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.74 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558934 ave 558934 max 558934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558934 Ave neighs/atom = 139.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180126662956, Press = 0.859081731825028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 999000 -9049.9244 -9049.9244 -9182.0198 -9182.0198 255.54737 255.54737 93684.291 93684.291 -1850.4737 -1850.4737 1000000 -9053.4479 -9053.4479 -9182.9631 -9182.9631 250.55606 250.55606 93674.448 93674.448 -879.74945 -879.74945 Loop time of 21.7543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.524 | 21.524 | 21.524 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049165 | 0.049165 | 0.049165 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559008 ave 559008 max 559008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559008 Ave neighs/atom = 139.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180066811761, Press = 0.849504676318238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000000 -9053.4479 -9053.4479 -9182.9631 -9182.9631 250.55606 250.55606 93674.448 93674.448 -879.74945 -879.74945 1001000 -9047.6166 -9047.6166 -9179.3895 -9179.3895 254.92356 254.92356 93628.531 93628.531 1045.3149 1045.3149 Loop time of 22.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.921 ns/day, 6.122 hours/ns, 45.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.809 | 21.809 | 21.809 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.73 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558822 ave 558822 max 558822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558822 Ave neighs/atom = 139.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179077447241, Press = 0.835231507026967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1001000 -9047.6166 -9047.6166 -9179.3895 -9179.3895 254.92356 254.92356 93628.531 93628.531 1045.3149 1045.3149 1002000 -9049.9156 -9049.9156 -9178.6965 -9178.6965 249.13537 249.13537 93646.828 93646.828 3735.1458 3735.1458 Loop time of 21.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.678 | 21.678 | 21.678 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046806 | 0.046806 | 0.046806 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.73 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559192 ave 559192 max 559192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559192 Ave neighs/atom = 139.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180290096728, Press = 0.860964976870083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1002000 -9049.9156 -9049.9156 -9178.6965 -9178.6965 249.13537 249.13537 93646.828 93646.828 3735.1458 3735.1458 1003000 -9046.6566 -9046.6566 -9180.0105 -9180.0105 257.98209 257.98209 93646.225 93646.225 -738.30979 -738.30979 Loop time of 21.979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.749 | 21.749 | 21.749 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04747 | 0.04747 | 0.04747 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.74 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559228 ave 559228 max 559228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559228 Ave neighs/atom = 139.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180201714142, Press = 0.876922310703892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1003000 -9046.6566 -9046.6566 -9180.0105 -9180.0105 257.98209 257.98209 93646.225 93646.225 -738.30979 -738.30979 1004000 -9051.487 -9051.487 -9182.6084 -9182.6084 253.66315 253.66315 93676.47 93676.47 -598.71469 -598.71469 Loop time of 21.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 98.90 Neigh | 0.013144 | 0.013144 | 0.013144 | 0.0 | 0.06 Comm | 0.046912 | 0.046912 | 0.046912 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.73 Other | | 0.01994 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558976 ave 558976 max 558976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558976 Ave neighs/atom = 139.744 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179748596588, Press = 0.840063912187872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1004000 -9051.487 -9051.487 -9182.6084 -9182.6084 253.66315 253.66315 93676.47 93676.47 -598.71469 -598.71469 1005000 -9047.474 -9047.474 -9179.7431 -9179.7431 255.88345 255.88345 93687.413 93687.413 -985.35701 -985.35701 Loop time of 22.1773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047241 | 0.047241 | 0.047241 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.73 Other | | 0.02075 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558960 ave 558960 max 558960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558960 Ave neighs/atom = 139.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181239316471, Press = 0.857586071248127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1005000 -9047.474 -9047.474 -9179.7431 -9179.7431 255.88345 255.88345 93687.413 93687.413 -985.35701 -985.35701 1006000 -9049.098 -9049.098 -9180.9115 -9180.9115 255.00215 255.00215 93691.719 93691.719 468.07325 468.07325 Loop time of 21.9482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.097 hours/ns, 45.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.74 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558862 ave 558862 max 558862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558862 Ave neighs/atom = 139.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181513303754, Press = 0.85834754649098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1006000 -9049.098 -9049.098 -9180.9115 -9180.9115 255.00215 255.00215 93691.719 93691.719 468.07325 468.07325 1007000 -9051.1359 -9051.1359 -9181.8734 -9181.8734 252.92059 252.92059 93729.791 93729.791 984.94537 984.94537 Loop time of 21.8246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.596 | 21.596 | 21.596 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047005 | 0.047005 | 0.047005 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.74 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558732 ave 558732 max 558732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558732 Ave neighs/atom = 139.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182743038213, Press = 0.850864679318438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1007000 -9051.1359 -9051.1359 -9181.8734 -9181.8734 252.92059 252.92059 93729.791 93729.791 984.94537 984.94537 1008000 -9053.2106 -9053.2106 -9180.6983 -9180.6983 246.63378 246.63378 93759.906 93759.906 -1579.1104 -1579.1104 Loop time of 21.7996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.055 hours/ns, 45.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047283 | 0.047283 | 0.047283 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.74 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558574 ave 558574 max 558574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558574 Ave neighs/atom = 139.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183090038124, Press = 0.859088855285163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1008000 -9053.2106 -9053.2106 -9180.6983 -9180.6983 246.63378 246.63378 93759.906 93759.906 -1579.1104 -1579.1104 1009000 -9052.1297 -9052.1297 -9184.5699 -9184.5699 256.21456 256.21456 93792.382 93792.382 3.1732238 3.1732238 Loop time of 21.7965 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.569 | 21.569 | 21.569 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04701 | 0.04701 | 0.04701 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.74 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558344 ave 558344 max 558344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558344 Ave neighs/atom = 139.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183107785609, Press = 0.865217874083937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1009000 -9052.1297 -9052.1297 -9184.5699 -9184.5699 256.21456 256.21456 93792.382 93792.382 3.1732238 3.1732238 1010000 -9051.7207 -9051.7207 -9183.0409 -9183.0409 254.04789 254.04789 93712.079 93712.079 235.22562 235.22562 Loop time of 21.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.058 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.466 | 21.466 | 21.466 | 0.0 | 98.87 Neigh | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.09 Comm | 0.046841 | 0.046841 | 0.046841 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.74 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558360 ave 558360 max 558360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558360 Ave neighs/atom = 139.59 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18160356035, Press = 0.869918738537013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1010000 -9051.7207 -9051.7207 -9183.0409 -9183.0409 254.04789 254.04789 93712.079 93712.079 235.22562 235.22562 1011000 -9057.6978 -9057.6978 -9187.2807 -9187.2807 250.68695 250.68695 93738.414 93738.414 1727.2012 1727.2012 Loop time of 21.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04665 | 0.04665 | 0.04665 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.74 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558666 ave 558666 max 558666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558666 Ave neighs/atom = 139.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180577826639, Press = 0.852501148479994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1011000 -9057.6978 -9057.6978 -9187.2807 -9187.2807 250.68695 250.68695 93738.414 93738.414 1727.2012 1727.2012 1012000 -9055.7373 -9055.7373 -9186.2577 -9186.2577 252.50067 252.50067 93768.564 93768.564 -143.34411 -143.34411 Loop time of 21.658 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.431 | 21.431 | 21.431 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046892 | 0.046892 | 0.046892 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.74 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558400 ave 558400 max 558400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558400 Ave neighs/atom = 139.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179924436648, Press = 0.842823578695352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1012000 -9055.7373 -9055.7373 -9186.2577 -9186.2577 252.50067 252.50067 93768.564 93768.564 -143.34411 -143.34411 1013000 -9046.0149 -9046.0149 -9179.1276 -9179.1276 257.51549 257.51549 93778.42 93778.42 359.25866 359.25866 Loop time of 21.8892 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.66 | 21.66 | 21.66 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.74 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558390 ave 558390 max 558390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558390 Ave neighs/atom = 139.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18105335647, Press = 0.86414046388301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1013000 -9046.0149 -9046.0149 -9179.1276 -9179.1276 257.51549 257.51549 93778.42 93778.42 359.25866 359.25866 1014000 -9052.6632 -9052.6632 -9182.9997 -9182.9997 252.14472 252.14472 93733.098 93733.098 3453.5675 3453.5675 Loop time of 21.8943 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.667 | 21.667 | 21.667 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046536 | 0.046536 | 0.046536 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.73 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558310 ave 558310 max 558310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558310 Ave neighs/atom = 139.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181474683558, Press = 0.849460561900959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1014000 -9052.6632 -9052.6632 -9182.9997 -9182.9997 252.14472 252.14472 93733.098 93733.098 3453.5675 3453.5675 1015000 -9049.9223 -9049.9223 -9180.4587 -9180.4587 252.53153 252.53153 93765.216 93765.216 -650.84279 -650.84279 Loop time of 21.789 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.561 | 21.561 | 21.561 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047301 | 0.047301 | 0.047301 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.74 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558448 ave 558448 max 558448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558448 Ave neighs/atom = 139.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182470494966, Press = 0.838493659370706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1015000 -9049.9223 -9049.9223 -9180.4587 -9180.4587 252.53153 252.53153 93765.216 93765.216 -650.84279 -650.84279 1016000 -9058.9543 -9058.9543 -9185.1686 -9185.1686 244.17006 244.17006 93760.813 93760.813 -1384.1972 -1384.1972 Loop time of 21.9222 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.694 | 21.694 | 21.694 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047047 | 0.047047 | 0.047047 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.73 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558416 ave 558416 max 558416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558416 Ave neighs/atom = 139.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181661531295, Press = 0.845010450939977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1016000 -9058.9543 -9058.9543 -9185.1686 -9185.1686 244.17006 244.17006 93760.813 93760.813 -1384.1972 -1384.1972 1017000 -9051.746 -9051.746 -9183.117 -9183.117 254.14607 254.14607 93845.733 93845.733 -988.0597 -988.0597 Loop time of 21.8752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.076 hours/ns, 45.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.647 | 21.647 | 21.647 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047156 | 0.047156 | 0.047156 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.74 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558198 ave 558198 max 558198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558198 Ave neighs/atom = 139.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180899684959, Press = 0.82786252224792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1017000 -9051.746 -9051.746 -9183.117 -9183.117 254.14607 254.14607 93845.733 93845.733 -988.0597 -988.0597 1018000 -9048.6283 -9048.6283 -9180.1042 -9180.1042 254.349 254.349 93804.904 93804.904 -542.33926 -542.33926 Loop time of 21.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.746 | 21.746 | 21.746 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047367 | 0.047367 | 0.047367 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.74 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557792 ave 557792 max 557792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557792 Ave neighs/atom = 139.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180947442269, Press = 0.84032068278786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1018000 -9048.6283 -9048.6283 -9180.1042 -9180.1042 254.349 254.349 93804.904 93804.904 -542.33926 -542.33926 1019000 -9055.316 -9055.316 -9186.6935 -9186.6935 254.15876 254.15876 93782.656 93782.656 949.75022 949.75022 Loop time of 21.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.695 | 21.695 | 21.695 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046772 | 0.046772 | 0.046772 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.73 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558148 ave 558148 max 558148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558148 Ave neighs/atom = 139.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181996427028, Press = 0.84858876112252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1019000 -9055.316 -9055.316 -9186.6935 -9186.6935 254.15876 254.15876 93782.656 93782.656 949.75022 949.75022 1020000 -9049.1738 -9049.1738 -9181.4574 -9181.4574 255.9116 255.9116 93766.911 93766.911 3113.8077 3113.8077 Loop time of 21.8484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.614 | 21.614 | 21.614 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046623 | 0.046623 | 0.046623 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.77 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558356 ave 558356 max 558356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558356 Ave neighs/atom = 139.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183175405896, Press = 0.84272538992847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1020000 -9049.1738 -9049.1738 -9181.4574 -9181.4574 255.9116 255.9116 93766.911 93766.911 3113.8077 3113.8077 1021000 -9054.0054 -9054.0054 -9185.1702 -9185.1702 253.74731 253.74731 93816.055 93816.055 -2005.4348 -2005.4348 Loop time of 21.7956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.567 | 21.567 | 21.567 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047055 | 0.047055 | 0.047055 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.74 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558712 ave 558712 max 558712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558712 Ave neighs/atom = 139.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184704055834, Press = 0.825539360342113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1021000 -9054.0054 -9054.0054 -9185.1702 -9185.1702 253.74731 253.74731 93816.055 93816.055 -2005.4348 -2005.4348 1022000 -9053.0432 -9053.0432 -9186.5013 -9186.5013 258.18385 258.18385 93766.491 93766.491 674.06673 674.06673 Loop time of 21.8494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.768 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.621 | 21.621 | 21.621 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046745 | 0.046745 | 0.046745 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.74 Other | | 0.02116 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558146 ave 558146 max 558146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558146 Ave neighs/atom = 139.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184334272227, Press = 0.834886501336569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1022000 -9053.0432 -9053.0432 -9186.5013 -9186.5013 258.18385 258.18385 93766.491 93766.491 674.06673 674.06673 1023000 -9056.5648 -9056.5648 -9184.8449 -9184.8449 248.16646 248.16646 93736.287 93736.287 1398.8577 1398.8577 Loop time of 21.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047069 | 0.047069 | 0.047069 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.73 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558358 ave 558358 max 558358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558358 Ave neighs/atom = 139.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18386355699, Press = 0.8595072352194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1023000 -9056.5648 -9056.5648 -9184.8449 -9184.8449 248.16646 248.16646 93736.287 93736.287 1398.8577 1398.8577 1024000 -9052.909 -9052.909 -9185.5759 -9185.5759 256.65307 256.65307 93849.832 93849.832 1199.0906 1199.0906 Loop time of 21.8538 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.070 hours/ns, 45.759 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.623 | 21.623 | 21.623 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047565 | 0.047565 | 0.047565 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.74 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558838 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184628376043, Press = 0.841394446306098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1024000 -9052.909 -9052.909 -9185.5759 -9185.5759 256.65307 256.65307 93849.832 93849.832 1199.0906 1199.0906 1025000 -9055.9742 -9055.9742 -9188.5187 -9188.5187 256.4164 256.4164 93811.931 93811.931 1260.0885 1260.0885 Loop time of 21.6096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.382 | 21.382 | 21.382 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047753 | 0.047753 | 0.047753 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.74 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557938 ave 557938 max 557938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557938 Ave neighs/atom = 139.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184581449129, Press = 0.828010160097094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1025000 -9055.9742 -9055.9742 -9188.5187 -9188.5187 256.4164 256.4164 93811.931 93811.931 1260.0885 1260.0885 1026000 -9053.3699 -9053.3699 -9184.5271 -9184.5271 253.73256 253.73256 93847.196 93847.196 -245.00997 -245.00997 Loop time of 21.8423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.61 | 21.61 | 21.61 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047198 | 0.047198 | 0.047198 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.74 Other | | 0.02251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558052 ave 558052 max 558052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558052 Ave neighs/atom = 139.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183496013091, Press = 0.842062995552672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1026000 -9053.3699 -9053.3699 -9184.5271 -9184.5271 253.73256 253.73256 93847.196 93847.196 -245.00997 -245.00997 1027000 -9052.6111 -9052.6111 -9183.8217 -9183.8217 253.83581 253.83581 93863.625 93863.625 -50.381137 -50.381137 Loop time of 21.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.73 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557756 ave 557756 max 557756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557756 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183103501116, Press = 0.837461242592654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1027000 -9052.6111 -9052.6111 -9183.8217 -9183.8217 253.83581 253.83581 93863.625 93863.625 -50.381137 -50.381137 1028000 -9054.4001 -9054.4001 -9184.9319 -9184.9319 252.52271 252.52271 93802.653 93802.653 -1514.1385 -1514.1385 Loop time of 21.7005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.473 | 21.473 | 21.473 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046561 | 0.046561 | 0.046561 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16041 | 0.16041 | 0.16041 | 0.0 | 0.74 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558084 ave 558084 max 558084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558084 Ave neighs/atom = 139.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183168946184, Press = 0.852731018576629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1028000 -9054.4001 -9054.4001 -9184.9319 -9184.9319 252.52271 252.52271 93802.653 93802.653 -1514.1385 -1514.1385 1029000 -9052.817 -9052.817 -9183.5565 -9183.5565 252.92434 252.92434 93804.08 93804.08 -1250.3187 -1250.3187 Loop time of 21.883 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.652 | 21.652 | 21.652 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047509 | 0.047509 | 0.047509 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558236 ave 558236 max 558236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558236 Ave neighs/atom = 139.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183016512501, Press = 0.829868854277802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1029000 -9052.817 -9052.817 -9183.5565 -9183.5565 252.92434 252.92434 93804.08 93804.08 -1250.3187 -1250.3187 1030000 -9054.7682 -9054.7682 -9186.0862 -9186.0862 254.04361 254.04361 93753.091 93753.091 1615.2304 1615.2304 Loop time of 21.5653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.990 hours/ns, 46.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.338 | 21.338 | 21.338 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046737 | 0.046737 | 0.046737 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 0.74 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557884 ave 557884 max 557884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557884 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184149557298, Press = 0.853518350880755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1030000 -9054.7682 -9054.7682 -9186.0862 -9186.0862 254.04361 254.04361 93753.091 93753.091 1615.2304 1615.2304 1031000 -9050.2102 -9050.2102 -9180.1693 -9180.1693 251.41465 251.41465 93799.207 93799.207 1777.703 1777.703 Loop time of 21.9493 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.097 hours/ns, 45.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.72 | 21.72 | 21.72 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047815 | 0.047815 | 0.047815 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.73 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558162 ave 558162 max 558162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558162 Ave neighs/atom = 139.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18504679363, Press = 0.864459164001332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1031000 -9050.2102 -9050.2102 -9180.1693 -9180.1693 251.41465 251.41465 93799.207 93799.207 1777.703 1777.703 1032000 -9055.0635 -9055.0635 -9184.3359 -9184.3359 250.0861 250.0861 93822.418 93822.418 212.75274 212.75274 Loop time of 22.1164 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.888 | 21.888 | 21.888 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047011 | 0.047011 | 0.047011 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.73 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558258 ave 558258 max 558258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558258 Ave neighs/atom = 139.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186670674876, Press = 0.837636342830686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1032000 -9055.0635 -9055.0635 -9184.3359 -9184.3359 250.0861 250.0861 93822.418 93822.418 212.75274 212.75274 1033000 -9055.3981 -9055.3981 -9184.6213 -9184.6213 249.9911 249.9911 93747.327 93747.327 894.16097 894.16097 Loop time of 21.6391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.213 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046952 | 0.046952 | 0.046952 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.74 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558044 ave 558044 max 558044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558044 Ave neighs/atom = 139.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18694745706, Press = 0.830062408080288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1033000 -9055.3981 -9055.3981 -9184.6213 -9184.6213 249.9911 249.9911 93747.327 93747.327 894.16097 894.16097 1034000 -9050.196 -9050.196 -9181.9913 -9181.9913 254.96697 254.96697 93813.765 93813.765 208.69547 208.69547 Loop time of 21.5468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.319 | 21.319 | 21.319 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047007 | 0.047007 | 0.047007 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558494 ave 558494 max 558494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558494 Ave neighs/atom = 139.624 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18716567624, Press = 0.836514211832055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1034000 -9050.196 -9050.196 -9181.9913 -9181.9913 254.96697 254.96697 93813.765 93813.765 208.69547 208.69547 1035000 -9057.1972 -9057.1972 -9185.5542 -9185.5542 248.3153 248.3153 93850.703 93850.703 -1911.814 -1911.814 Loop time of 21.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.655 | 21.655 | 21.655 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048066 | 0.048066 | 0.048066 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.75 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7162 ave 7162 max 7162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557912 ave 557912 max 557912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557912 Ave neighs/atom = 139.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185786753216, Press = 0.822262497183757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1035000 -9057.1972 -9057.1972 -9185.5542 -9185.5542 248.3153 248.3153 93850.703 93850.703 -1911.814 -1911.814 1036000 -9054.2259 -9054.2259 -9186.3572 -9186.3572 255.61691 255.61691 93827.966 93827.966 -1081.7094 -1081.7094 Loop time of 21.8228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.824 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.595 | 21.595 | 21.595 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046909 | 0.046909 | 0.046909 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.74 Other | | 0.02018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557768 ave 557768 max 557768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557768 Ave neighs/atom = 139.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185327924895, Press = 0.830384296237739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1036000 -9054.2259 -9054.2259 -9186.3572 -9186.3572 255.61691 255.61691 93827.966 93827.966 -1081.7094 -1081.7094 1037000 -9054.6043 -9054.6043 -9182.5887 -9182.5887 247.59455 247.59455 93805.166 93805.166 -1567.2287 -1567.2287 Loop time of 22.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047305 | 0.047305 | 0.047305 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.73 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558158 ave 558158 max 558158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558158 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183441045439, Press = 0.839133204614311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1037000 -9054.6043 -9054.6043 -9182.5887 -9182.5887 247.59455 247.59455 93805.166 93805.166 -1567.2287 -1567.2287 1038000 -9050.8439 -9050.8439 -9184.3137 -9184.3137 258.20639 258.20639 93813.759 93813.759 1379.9296 1379.9296 Loop time of 21.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.118 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.438 | 21.438 | 21.438 | 0.0 | 98.87 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.09 Comm | 0.04756 | 0.04756 | 0.04756 | 0.0 | 0.22 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.74 Other | | 0.02019 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557806 ave 557806 max 557806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557806 Ave neighs/atom = 139.452 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183705904856, Press = 0.851273124983424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1038000 -9050.8439 -9050.8439 -9184.3137 -9184.3137 258.20639 258.20639 93813.759 93813.759 1379.9296 1379.9296 1039000 -9051.0768 -9051.0768 -9182.9234 -9182.9234 255.06614 255.06614 93716.356 93716.356 1176.3989 1176.3989 Loop time of 21.8945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.667 | 21.667 | 21.667 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046888 | 0.046888 | 0.046888 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.73 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557990 ave 557990 max 557990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557990 Ave neighs/atom = 139.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18384779226, Press = 0.825963683325955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1039000 -9051.0768 -9051.0768 -9182.9234 -9182.9234 255.06614 255.06614 93716.356 93716.356 1176.3989 1176.3989 1040000 -9053.6828 -9053.6828 -9184.4948 -9184.4948 253.06467 253.06467 93783.065 93783.065 -357.49424 -357.49424 Loop time of 21.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047436 | 0.047436 | 0.047436 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.74 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558628 ave 558628 max 558628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558628 Ave neighs/atom = 139.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185538313154, Press = 0.852337341205641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1040000 -9053.6828 -9053.6828 -9184.4948 -9184.4948 253.06467 253.06467 93783.065 93783.065 -357.49424 -357.49424 1041000 -9049.32 -9049.32 -9182.882 -9182.882 258.38469 258.38469 93804.344 93804.344 -1244.2383 -1244.2383 Loop time of 22.0435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.123 hours/ns, 45.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.813 | 21.813 | 21.813 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047466 | 0.047466 | 0.047466 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.74 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558266 ave 558266 max 558266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558266 Ave neighs/atom = 139.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185845341229, Press = 0.839093252921663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1041000 -9049.32 -9049.32 -9182.882 -9182.882 258.38469 258.38469 93804.344 93804.344 -1244.2383 -1244.2383 1042000 -9055.4071 -9055.4071 -9185.9776 -9185.9776 252.59754 252.59754 93829.426 93829.426 -2484.9674 -2484.9674 Loop time of 22.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.918 ns/day, 6.126 hours/ns, 45.341 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.825 | 21.825 | 21.825 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047347 | 0.047347 | 0.047347 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.73 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558122 ave 558122 max 558122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558122 Ave neighs/atom = 139.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187338543172, Press = 0.826215548370218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1042000 -9055.4071 -9055.4071 -9185.9776 -9185.9776 252.59754 252.59754 93829.426 93829.426 -2484.9674 -2484.9674 1043000 -9049.8507 -9049.8507 -9184.7095 -9184.7095 260.89348 260.89348 93817.763 93817.763 -88.254757 -88.254757 Loop time of 21.7069 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.479 | 21.479 | 21.479 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046953 | 0.046953 | 0.046953 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.74 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557830 ave 557830 max 557830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557830 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18836319786, Press = 0.838578277254006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1043000 -9049.8507 -9049.8507 -9184.7095 -9184.7095 260.89348 260.89348 93817.763 93817.763 -88.254757 -88.254757 1044000 -9055.1349 -9055.1349 -9184.2033 -9184.2033 249.6915 249.6915 93824.941 93824.941 -919.25848 -919.25848 Loop time of 21.7842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.051 hours/ns, 45.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.555 | 21.555 | 21.555 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047048 | 0.047048 | 0.047048 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558128 ave 558128 max 558128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558128 Ave neighs/atom = 139.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188481006062, Press = 0.832023831308874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1044000 -9055.1349 -9055.1349 -9184.2033 -9184.2033 249.6915 249.6915 93824.941 93824.941 -919.25848 -919.25848 1045000 -9055.8086 -9055.8086 -9184.1863 -9184.1863 248.35535 248.35535 93823.145 93823.145 794.97135 794.97135 Loop time of 21.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04672 | 0.04672 | 0.04672 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.74 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557722 ave 557722 max 557722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557722 Ave neighs/atom = 139.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188032465294, Press = 0.841667061071908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1045000 -9055.8086 -9055.8086 -9184.1863 -9184.1863 248.35535 248.35535 93823.145 93823.145 794.97135 794.97135 1046000 -9052.2482 -9052.2482 -9183.9732 -9183.9732 254.83094 254.83094 93881.138 93881.138 -1167.1732 -1167.1732 Loop time of 22.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.117 hours/ns, 45.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.792 | 21.792 | 21.792 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047204 | 0.047204 | 0.047204 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.73 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558254 ave 558254 max 558254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558254 Ave neighs/atom = 139.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186470335126, Press = 0.825088699745825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1046000 -9052.2482 -9052.2482 -9183.9732 -9183.9732 254.83094 254.83094 93881.138 93881.138 -1167.1732 -1167.1732 1047000 -9053.8835 -9053.8835 -9185.2626 -9185.2626 254.1618 254.1618 93805.754 93805.754 1638.6708 1638.6708 Loop time of 21.7808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.55 | 21.55 | 21.55 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047069 | 0.047069 | 0.047069 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16328 | 0.16328 | 0.16328 | 0.0 | 0.75 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557630 ave 557630 max 557630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557630 Ave neighs/atom = 139.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186746843133, Press = 0.832501955798415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1047000 -9053.8835 -9053.8835 -9185.2626 -9185.2626 254.1618 254.1618 93805.754 93805.754 1638.6708 1638.6708 1048000 -9054.4457 -9054.4457 -9184.022 -9184.022 250.67399 250.67399 93784.671 93784.671 1633.5554 1633.5554 Loop time of 21.7605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.531 | 21.531 | 21.531 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046877 | 0.046877 | 0.046877 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.75 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558036 ave 558036 max 558036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558036 Ave neighs/atom = 139.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188523234094, Press = 0.848765201582035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1048000 -9054.4457 -9054.4457 -9184.022 -9184.022 250.67399 250.67399 93784.671 93784.671 1633.5554 1633.5554 1049000 -9050.0141 -9050.0141 -9184.4898 -9184.4898 260.15229 260.15229 93780.451 93780.451 1371.9157 1371.9157 Loop time of 22.0663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.837 | 21.837 | 21.837 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047295 | 0.047295 | 0.047295 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.73 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558060 ave 558060 max 558060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558060 Ave neighs/atom = 139.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188987301637, Press = 0.82748682354362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1049000 -9050.0141 -9050.0141 -9184.4898 -9184.4898 260.15229 260.15229 93780.451 93780.451 1371.9157 1371.9157 1050000 -9054.7421 -9054.7421 -9185.4177 -9185.4177 252.80083 252.80083 93763.667 93763.667 1797.2134 1797.2134 Loop time of 21.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.573 | 21.573 | 21.573 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046709 | 0.046709 | 0.046709 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.74 Other | | 0.02007 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558408 ave 558408 max 558408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558408 Ave neighs/atom = 139.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188956937592, Press = 0.845785248885704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1050000 -9054.7421 -9054.7421 -9185.4177 -9185.4177 252.80083 252.80083 93763.667 93763.667 1797.2134 1797.2134 1051000 -9050.5635 -9050.5635 -9183.4215 -9183.4215 257.02285 257.02285 93804.053 93804.053 369.69372 369.69372 Loop time of 21.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.674 | 21.674 | 21.674 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047682 | 0.047682 | 0.047682 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.73 Other | | 0.02017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558622 ave 558622 max 558622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558622 Ave neighs/atom = 139.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189261786913, Press = 0.823409882491733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1051000 -9050.5635 -9050.5635 -9183.4215 -9183.4215 257.02285 257.02285 93804.053 93804.053 369.69372 369.69372 1052000 -9057.5544 -9057.5544 -9185.5323 -9185.5323 247.58177 247.58177 93830.862 93830.862 -849.02542 -849.02542 Loop time of 21.8945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.646 | 21.646 | 21.646 | 0.0 | 98.86 Neigh | 0.018297 | 0.018297 | 0.018297 | 0.0 | 0.08 Comm | 0.047448 | 0.047448 | 0.047448 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.74 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558164 ave 558164 max 558164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558164 Ave neighs/atom = 139.541 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189025109943, Press = 0.826171062847347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1052000 -9057.5544 -9057.5544 -9185.5323 -9185.5323 247.58177 247.58177 93830.862 93830.862 -849.02542 -849.02542 1053000 -9052.721 -9052.721 -9183.6313 -9183.6313 253.25503 253.25503 93900.91 93900.91 -2474.2901 -2474.2901 Loop time of 21.8343 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.800 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.607 | 21.607 | 21.607 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046763 | 0.046763 | 0.046763 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.73 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558294 ave 558294 max 558294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558294 Ave neighs/atom = 139.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187955053705, Press = 0.835599865863568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1053000 -9052.721 -9052.721 -9183.6313 -9183.6313 253.25503 253.25503 93900.91 93900.91 -2474.2901 -2474.2901 1054000 -9050.7165 -9050.7165 -9186.1873 -9186.1873 262.07742 262.07742 93854.741 93854.741 1242.528 1242.528 Loop time of 21.8052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.861 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.577 | 21.577 | 21.577 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04689 | 0.04689 | 0.04689 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.74 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557754 ave 557754 max 557754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557754 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187836960558, Press = 0.85837510103791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1054000 -9050.7165 -9050.7165 -9186.1873 -9186.1873 262.07742 262.07742 93854.741 93854.741 1242.528 1242.528 1055000 -9054.2244 -9054.2244 -9185.0942 -9185.0942 253.17643 253.17643 93821.338 93821.338 2559.2862 2559.2862 Loop time of 22.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.856 | 21.856 | 21.856 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04708 | 0.04708 | 0.04708 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.73 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557780 ave 557780 max 557780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557780 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189306985366, Press = 0.846161611606387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1055000 -9054.2244 -9054.2244 -9185.0942 -9185.0942 253.17643 253.17643 93821.338 93821.338 2559.2862 2559.2862 1056000 -9051.7537 -9051.7537 -9182.1199 -9182.1199 252.20213 252.20213 93874.121 93874.121 -907.98454 -907.98454 Loop time of 21.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.25 | 21.25 | 21.25 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04885 | 0.04885 | 0.04885 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15975 | 0.15975 | 0.15975 | 0.0 | 0.74 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557996 ave 557996 max 557996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557996 Ave neighs/atom = 139.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189333205663, Press = 0.83840541730995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1056000 -9051.7537 -9051.7537 -9182.1199 -9182.1199 252.20213 252.20213 93874.121 93874.121 -907.98454 -907.98454 1057000 -9053.3999 -9053.3999 -9185.0759 -9185.0759 254.73596 254.73596 93831.145 93831.145 781.45154 781.45154 Loop time of 20.9173 on 1 procs for 1000 steps with 4000 atoms Performance: 4.131 ns/day, 5.810 hours/ns, 47.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.675 | 20.675 | 20.675 | 0.0 | 98.84 Neigh | 0.018647 | 0.018647 | 0.018647 | 0.0 | 0.09 Comm | 0.046345 | 0.046345 | 0.046345 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15746 | 0.15746 | 0.15746 | 0.0 | 0.75 Other | | 0.01975 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557790 ave 557790 max 557790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557790 Ave neighs/atom = 139.447 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189119103179, Press = 0.844608121747794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1057000 -9053.3999 -9053.3999 -9185.0759 -9185.0759 254.73596 254.73596 93831.145 93831.145 781.45154 781.45154 1058000 -9052.6821 -9052.6821 -9183.3687 -9183.3687 252.82191 252.82191 93774.178 93774.178 994.68928 994.68928 Loop time of 21.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.887 | 20.887 | 20.887 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.75 Other | | 0.01986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557854 ave 557854 max 557854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557854 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189045839645, Press = 0.827475320928991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1058000 -9052.6821 -9052.6821 -9183.3687 -9183.3687 252.82191 252.82191 93774.178 93774.178 994.68928 994.68928 1059000 -9053.5991 -9053.5991 -9183.2371 -9183.2371 250.79353 250.79353 93835.244 93835.244 -1545.6514 -1545.6514 Loop time of 21.2941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.057 ns/day, 5.915 hours/ns, 46.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.07 | 21.07 | 21.07 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 0.74 Other | | 0.01996 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558390 ave 558390 max 558390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558390 Ave neighs/atom = 139.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188763142372, Press = 0.860814730310087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1059000 -9053.5991 -9053.5991 -9183.2371 -9183.2371 250.79353 250.79353 93835.244 93835.244 -1545.6514 -1545.6514 1060000 -9058.2055 -9058.2055 -9187.868 -9187.868 250.84095 250.84095 93766.158 93766.158 977.14765 977.14765 Loop time of 20.862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.795 hours/ns, 47.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.639 | 20.639 | 20.639 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15691 | 0.15691 | 0.15691 | 0.0 | 0.75 Other | | 0.01983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557922 ave 557922 max 557922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557922 Ave neighs/atom = 139.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189299110414, Press = 0.832532438123615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1060000 -9058.2055 -9058.2055 -9187.868 -9187.868 250.84095 250.84095 93766.158 93766.158 977.14765 977.14765 1061000 -9054.4662 -9054.4662 -9185.722 -9185.722 253.92329 253.92329 93818.225 93818.225 -692.01065 -692.01065 Loop time of 20.9334 on 1 procs for 1000 steps with 4000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.711 | 20.711 | 20.711 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045936 | 0.045936 | 0.045936 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.75 Other | | 0.01961 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558340 ave 558340 max 558340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558340 Ave neighs/atom = 139.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188050857285, Press = 0.837094986165522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1061000 -9054.4662 -9054.4662 -9185.722 -9185.722 253.92329 253.92329 93818.225 93818.225 -692.01065 -692.01065 1062000 -9048.1552 -9048.1552 -9181.5239 -9181.5239 258.01086 258.01086 93791.94 93791.94 -1033.0564 -1033.0564 Loop time of 21.1788 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.883 hours/ns, 47.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.941 | 20.941 | 20.941 | 0.0 | 98.88 Neigh | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.07 Comm | 0.046092 | 0.046092 | 0.046092 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.74 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558498 ave 558498 max 558498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558498 Ave neighs/atom = 139.625 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189421874728, Press = 0.820672103998151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1062000 -9048.1552 -9048.1552 -9181.5239 -9181.5239 258.01086 258.01086 93791.94 93791.94 -1033.0564 -1033.0564 1063000 -9054.5926 -9054.5926 -9185.4901 -9185.4901 253.23012 253.23012 93819.344 93819.344 -2162.2842 -2162.2842 Loop time of 20.9992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.114 ns/day, 5.833 hours/ns, 47.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.775 | 20.775 | 20.775 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045955 | 0.045955 | 0.045955 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.75 Other | | 0.01991 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558386 ave 558386 max 558386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558386 Ave neighs/atom = 139.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189370203232, Press = 0.816687265678525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1063000 -9054.5926 -9054.5926 -9185.4901 -9185.4901 253.23012 253.23012 93819.344 93819.344 -2162.2842 -2162.2842 1064000 -9057.4571 -9057.4571 -9185.992 -9185.992 248.65956 248.65956 93841.832 93841.832 716.61876 716.61876 Loop time of 21.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.998 | 20.998 | 20.998 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.75 Other | | 0.01995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188808762528, Press = 0.824735810116334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1064000 -9057.4571 -9057.4571 -9185.992 -9185.992 248.65956 248.65956 93841.832 93841.832 716.61876 716.61876 1065000 -9053.3542 -9053.3542 -9183.7204 -9183.7204 252.20218 252.20218 93814.576 93814.576 851.05178 851.05178 Loop time of 21.1349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.911 | 20.911 | 20.911 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046315 | 0.046315 | 0.046315 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.75 Other | | 0.02002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557926 ave 557926 max 557926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557926 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188221299342, Press = 0.814395509518775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1065000 -9053.3542 -9053.3542 -9183.7204 -9183.7204 252.20218 252.20218 93814.576 93814.576 851.05178 851.05178 1066000 -9055.4569 -9055.4569 -9187.7871 -9187.7871 256.00168 256.00168 93726.275 93726.275 2966.9569 2966.9569 Loop time of 21.1886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.078 ns/day, 5.886 hours/ns, 47.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.948 | 20.948 | 20.948 | 0.0 | 98.86 Neigh | 0.015978 | 0.015978 | 0.015978 | 0.0 | 0.08 Comm | 0.046163 | 0.046163 | 0.046163 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.75 Other | | 0.01996 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558190 ave 558190 max 558190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558190 Ave neighs/atom = 139.548 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188265060448, Press = 0.83504035130692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1066000 -9055.4569 -9055.4569 -9187.7871 -9187.7871 256.00168 256.00168 93726.275 93726.275 2966.9569 2966.9569 1067000 -9053.1333 -9053.1333 -9183.1814 -9183.1814 251.58678 251.58678 93762.376 93762.376 2975.7755 2975.7755 Loop time of 20.9077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045549 | 0.045549 | 0.045549 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.76 Other | | 0.01966 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558810 ave 558810 max 558810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558810 Ave neighs/atom = 139.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187922737246, Press = 0.865391194944686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1067000 -9053.1333 -9053.1333 -9183.1814 -9183.1814 251.58678 251.58678 93762.376 93762.376 2975.7755 2975.7755 1068000 -9058.2321 -9058.2321 -9189.695 -9189.695 254.32389 254.32389 93784.401 93784.401 172.12066 172.12066 Loop time of 21.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046541 | 0.046541 | 0.046541 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.74 Other | | 0.01989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558558 ave 558558 max 558558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558558 Ave neighs/atom = 139.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186553720421, Press = 0.852374824141969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1068000 -9058.2321 -9058.2321 -9189.695 -9189.695 254.32389 254.32389 93784.401 93784.401 172.12066 172.12066 1069000 -9054.5104 -9054.5104 -9188.5887 -9188.5887 259.38358 259.38358 93758.515 93758.515 1510.3867 1510.3867 Loop time of 20.8436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.145 ns/day, 5.790 hours/ns, 47.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.621 | 20.621 | 20.621 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045976 | 0.045976 | 0.045976 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15684 | 0.15684 | 0.15684 | 0.0 | 0.75 Other | | 0.01978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558328 ave 558328 max 558328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558328 Ave neighs/atom = 139.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186405519497, Press = 0.822793188433038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1069000 -9054.5104 -9054.5104 -9188.5887 -9188.5887 259.38358 259.38358 93758.515 93758.515 1510.3867 1510.3867 1070000 -9054.7043 -9054.7043 -9188.4732 -9188.4732 258.78502 258.78502 93762.429 93762.429 -557.77894 -557.77894 Loop time of 20.7677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.160 ns/day, 5.769 hours/ns, 48.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045912 | 0.045912 | 0.045912 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15636 | 0.15636 | 0.15636 | 0.0 | 0.75 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558260 ave 558260 max 558260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558260 Ave neighs/atom = 139.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186202491583, Press = 0.826212930195619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1070000 -9054.7043 -9054.7043 -9188.4732 -9188.4732 258.78502 258.78502 93762.429 93762.429 -557.77894 -557.77894 1071000 -9056.6978 -9056.6978 -9188.6622 -9188.6622 255.29404 255.29404 93930.32 93930.32 -3184.8781 -3184.8781 Loop time of 21.3376 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.112 | 21.112 | 21.112 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.74 Other | | 0.01991 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558648 ave 558648 max 558648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558648 Ave neighs/atom = 139.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186788521866, Press = 0.828436111255036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1071000 -9056.6978 -9056.6978 -9188.6622 -9188.6622 255.29404 255.29404 93930.32 93930.32 -3184.8781 -3184.8781 1072000 -9054.9922 -9054.9922 -9186.1426 -9186.1426 253.71933 253.71933 93878.465 93878.465 -743.47782 -743.47782 Loop time of 21.1142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.89 | 20.89 | 20.89 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046099 | 0.046099 | 0.046099 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.75 Other | | 0.02001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557512 ave 557512 max 557512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557512 Ave neighs/atom = 139.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186252299018, Press = 0.831534790439375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1072000 -9054.9922 -9054.9922 -9186.1426 -9186.1426 253.71933 253.71933 93878.465 93878.465 -743.47782 -743.47782 1073000 -9060.5034 -9060.5034 -9189.853 -9189.853 250.23561 250.23561 93805.53 93805.53 1605.4009 1605.4009 Loop time of 21.124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.899 | 20.899 | 20.899 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046566 | 0.046566 | 0.046566 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.75 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557834 ave 557834 max 557834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557834 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185054159999, Press = 0.831690605638289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1073000 -9060.5034 -9060.5034 -9189.853 -9189.853 250.23561 250.23561 93805.53 93805.53 1605.4009 1605.4009 1074000 -9057.9359 -9057.9359 -9189.5078 -9189.5078 254.53477 254.53477 93790.805 93790.805 991.08974 991.08974 Loop time of 20.702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.174 ns/day, 5.751 hours/ns, 48.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045525 | 0.045525 | 0.045525 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15609 | 0.15609 | 0.15609 | 0.0 | 0.75 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557812 ave 557812 max 557812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557812 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184737389858, Press = 0.832544000156381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1074000 -9057.9359 -9057.9359 -9189.5078 -9189.5078 254.53477 254.53477 93790.805 93790.805 991.08974 991.08974 1075000 -9052.9713 -9052.9713 -9184.8859 -9184.8859 255.1977 255.1977 93803.938 93803.938 349.57877 349.57877 Loop time of 20.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.148 ns/day, 5.786 hours/ns, 48.005 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.609 | 20.609 | 20.609 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045824 | 0.045824 | 0.045824 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.75 Other | | 0.01974 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558252 ave 558252 max 558252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558252 Ave neighs/atom = 139.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185275172735, Press = 0.84553670267458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1075000 -9052.9713 -9052.9713 -9184.8859 -9184.8859 255.1977 255.1977 93803.938 93803.938 349.57877 349.57877 1076000 -9056.0535 -9056.0535 -9186.3047 -9186.3047 251.97972 251.97972 93906.677 93906.677 -1937.8805 -1937.8805 Loop time of 20.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.131 | 20.131 | 20.131 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.76 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557864 ave 557864 max 557864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557864 Ave neighs/atom = 139.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185000565254, Press = 0.829204017382407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1076000 -9056.0535 -9056.0535 -9186.3047 -9186.3047 251.97972 251.97972 93906.677 93906.677 -1937.8805 -1937.8805 1077000 -9055.2991 -9055.2991 -9185.625 -9185.625 252.12435 252.12435 93808.719 93808.719 -1193.6337 -1193.6337 Loop time of 19.543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.429 hours/ns, 51.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557458 ave 557458 max 557458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557458 Ave neighs/atom = 139.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184518138453, Press = 0.819385182313995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1077000 -9055.2991 -9055.2991 -9185.625 -9185.625 252.12435 252.12435 93808.719 93808.719 -1193.6337 -1193.6337 1078000 -9059.056 -9059.056 -9188.4883 -9188.4883 250.39553 250.39553 93756.063 93756.063 2400.1092 2400.1092 Loop time of 20.317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.644 hours/ns, 49.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558136 ave 558136 max 558136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558136 Ave neighs/atom = 139.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183205214737, Press = 0.821476286237428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1078000 -9059.056 -9059.056 -9188.4883 -9188.4883 250.39553 250.39553 93756.063 93756.063 2400.1092 2400.1092 1079000 -9052.5655 -9052.5655 -9186.2314 -9186.2314 258.58585 258.58585 93876.888 93876.888 432.19823 432.19823 Loop time of 19.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.505 hours/ns, 50.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.603 | 19.603 | 19.603 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558440 ave 558440 max 558440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558440 Ave neighs/atom = 139.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182748447129, Press = 0.827018139079318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1079000 -9052.5655 -9052.5655 -9186.2314 -9186.2314 258.58585 258.58585 93876.888 93876.888 432.19823 432.19823 1080000 -9057.1617 -9057.1617 -9188.4027 -9188.4027 253.89462 253.89462 93941.213 93941.213 -1823.428 -1823.428 Loop time of 20.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.669 hours/ns, 48.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04545 | 0.04545 | 0.04545 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.76 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557646 ave 557646 max 557646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557646 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184297423793, Press = 0.812302185360366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1080000 -9057.1617 -9057.1617 -9188.4027 -9188.4027 253.89462 253.89462 93941.213 93941.213 -1823.428 -1823.428 1081000 -9052.9857 -9052.9857 -9182.4216 -9182.4216 250.40248 250.40248 93852.008 93852.008 -962.78758 -962.78758 Loop time of 20.4518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.681 hours/ns, 48.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.232 | 20.232 | 20.232 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045131 | 0.045131 | 0.045131 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15545 | 0.15545 | 0.15545 | 0.0 | 0.76 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557340 ave 557340 max 557340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557340 Ave neighs/atom = 139.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184973463957, Press = 0.818623719927384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1081000 -9052.9857 -9052.9857 -9182.4216 -9182.4216 250.40248 250.40248 93852.008 93852.008 -962.78758 -962.78758 1082000 -9054.6389 -9054.6389 -9185.4384 -9185.4384 253.04041 253.04041 93837.598 93837.598 -3783.2041 -3783.2041 Loop time of 20.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.203 ns/day, 5.710 hours/ns, 48.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.336 | 20.336 | 20.336 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.76 Other | | 0.01947 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557902 ave 557902 max 557902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557902 Ave neighs/atom = 139.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187095917023, Press = 0.785504266575828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1082000 -9054.6389 -9054.6389 -9185.4384 -9185.4384 253.04041 253.04041 93837.598 93837.598 -3783.2041 -3783.2041 1083000 -9054.5483 -9054.5483 -9186.871 -9186.871 255.98716 255.98716 93874.503 93874.503 -2562.294 -2562.294 Loop time of 20.2641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.045 | 20.045 | 20.045 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04538 | 0.04538 | 0.04538 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.76 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558124 ave 558124 max 558124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558124 Ave neighs/atom = 139.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186922617273, Press = 0.820792868563479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1083000 -9054.5483 -9054.5483 -9186.871 -9186.871 255.98716 255.98716 93874.503 93874.503 -2562.294 -2562.294 1084000 -9056.5049 -9056.5049 -9187.3517 -9187.3517 253.13207 253.13207 93821.322 93821.322 961.72838 961.72838 Loop time of 20.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.569 hours/ns, 49.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.803 | 19.803 | 19.803 | 0.0 | 98.78 Neigh | 0.026496 | 0.026496 | 0.026496 | 0.0 | 0.13 Comm | 0.045277 | 0.045277 | 0.045277 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.77 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557984 ave 557984 max 557984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557984 Ave neighs/atom = 139.496 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187429783567, Press = 0.807629654524498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1084000 -9056.5049 -9056.5049 -9187.3517 -9187.3517 253.13207 253.13207 93821.322 93821.322 961.72838 961.72838 1085000 -9055.1307 -9055.1307 -9185.591 -9185.591 252.38421 252.38421 93866.091 93866.091 -901.6403 -901.6403 Loop time of 20.0113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.559 hours/ns, 49.972 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.794 | 19.794 | 19.794 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044968 | 0.044968 | 0.044968 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557984 ave 557984 max 557984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557984 Ave neighs/atom = 139.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18724508253, Press = 0.812008621624761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1085000 -9055.1307 -9055.1307 -9185.591 -9185.591 252.38421 252.38421 93866.091 93866.091 -901.6403 -901.6403 1086000 -9055.9952 -9055.9952 -9185.5138 -9185.5138 250.56247 250.56247 93836.866 93836.866 1247.7568 1247.7568 Loop time of 20.29 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.636 hours/ns, 49.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.071 | 20.071 | 20.071 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04505 | 0.04505 | 0.04505 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.76 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557524 ave 557524 max 557524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557524 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186295096467, Press = 0.813377448758251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1086000 -9055.9952 -9055.9952 -9185.5138 -9185.5138 250.56247 250.56247 93836.866 93836.866 1247.7568 1247.7568 1087000 -9053.0293 -9053.0293 -9186.6247 -9186.6247 258.44953 258.44953 93885.925 93885.925 -834.79239 -834.79239 Loop time of 20.1469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.596 hours/ns, 49.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.929 | 19.929 | 19.929 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.76 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558018 ave 558018 max 558018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558018 Ave neighs/atom = 139.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18515458553, Press = 0.794400721210986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1087000 -9053.0293 -9053.0293 -9186.6247 -9186.6247 258.44953 258.44953 93885.925 93885.925 -834.79239 -834.79239 1088000 -9057.2894 -9057.2894 -9188.8978 -9188.8978 254.60531 254.60531 93873.488 93873.488 -1484.3106 -1484.3106 Loop time of 19.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.636 | 19.636 | 19.636 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557602 ave 557602 max 557602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557602 Ave neighs/atom = 139.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18535118867, Press = 0.806133507555775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1088000 -9057.2894 -9057.2894 -9188.8978 -9188.8978 254.60531 254.60531 93873.488 93873.488 -1484.3106 -1484.3106 1089000 -9054.5453 -9054.5453 -9187.5053 -9187.5053 257.22013 257.22013 93879.142 93879.142 -2217.646 -2217.646 Loop time of 20.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.642 hours/ns, 49.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.092 | 20.092 | 20.092 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15528 | 0.15528 | 0.15528 | 0.0 | 0.76 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557768 ave 557768 max 557768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557768 Ave neighs/atom = 139.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186987026799, Press = 0.820232437170927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1089000 -9054.5453 -9054.5453 -9187.5053 -9187.5053 257.22013 257.22013 93879.142 93879.142 -2217.646 -2217.646 1090000 -9055.9415 -9055.9415 -9187.1438 -9187.1438 253.81987 253.81987 93943.762 93943.762 347.6486 347.6486 Loop time of 20.1357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.291 ns/day, 5.593 hours/ns, 49.663 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.916 | 19.916 | 19.916 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045245 | 0.045245 | 0.045245 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 0.77 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557534 ave 557534 max 557534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557534 Ave neighs/atom = 139.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187390292783, Press = 0.826849879366552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1090000 -9055.9415 -9055.9415 -9187.1438 -9187.1438 253.81987 253.81987 93943.762 93943.762 347.6486 347.6486 1091000 -9057.2851 -9057.2851 -9187.07 -9187.07 251.07778 251.07778 93832.814 93832.814 -363.49788 -363.49788 Loop time of 20.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.065 | 20.065 | 20.065 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045131 | 0.045131 | 0.045131 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15509 | 0.15509 | 0.15509 | 0.0 | 0.76 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557302 ave 557302 max 557302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557302 Ave neighs/atom = 139.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188824139325, Press = 0.793081366178849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1091000 -9057.2851 -9057.2851 -9187.07 -9187.07 251.07778 251.07778 93832.814 93832.814 -363.49788 -363.49788 1092000 -9054.7894 -9054.7894 -9187.2275 -9187.2275 256.21065 256.21065 93890.903 93890.903 616.22372 616.22372 Loop time of 20.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.057 | 20.057 | 20.057 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044894 | 0.044894 | 0.044894 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.76 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558200 ave 558200 max 558200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558200 Ave neighs/atom = 139.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189118766555, Press = 0.805365611238505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1092000 -9054.7894 -9054.7894 -9187.2275 -9187.2275 256.21065 256.21065 93890.903 93890.903 616.22372 616.22372 1093000 -9056.7636 -9056.7636 -9186.7795 -9186.7795 251.52469 251.52469 93825.949 93825.949 334.11572 334.11572 Loop time of 20.3048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.085 | 20.085 | 20.085 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045413 | 0.045413 | 0.045413 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.76 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557762 ave 557762 max 557762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557762 Ave neighs/atom = 139.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187512046547, Press = 0.797173326429753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1093000 -9056.7636 -9056.7636 -9186.7795 -9186.7795 251.52469 251.52469 93825.949 93825.949 334.11572 334.11572 1094000 -9056.9409 -9056.9409 -9187.0917 -9187.0917 251.78564 251.78564 93776.017 93776.017 -532.67796 -532.67796 Loop time of 20.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.849 | 19.849 | 19.849 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044938 | 0.044938 | 0.044938 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.77 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557928 ave 557928 max 557928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557928 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18685496417, Press = 0.809125185813887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1094000 -9056.9409 -9056.9409 -9187.0917 -9187.0917 251.78564 251.78564 93776.017 93776.017 -532.67796 -532.67796 1095000 -9053.479 -9053.479 -9184.8311 -9184.8311 254.10962 254.10962 93873.43 93873.43 534.23336 534.23336 Loop time of 20.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.016 | 20.016 | 20.016 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044988 | 0.044988 | 0.044988 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.77 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558048 ave 558048 max 558048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558048 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186879537348, Press = 0.822611299050451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1095000 -9053.479 -9053.479 -9184.8311 -9184.8311 254.10962 254.10962 93873.43 93873.43 534.23336 534.23336 1096000 -9057.2904 -9057.2904 -9187.729 -9187.729 252.34229 252.34229 93904.367 93904.367 -1685.3287 -1685.3287 Loop time of 19.9527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.119 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.735 | 19.735 | 19.735 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.77 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557750 ave 557750 max 557750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557750 Ave neighs/atom = 139.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187928008585, Press = 0.804032982858494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1096000 -9057.2904 -9057.2904 -9187.729 -9187.729 252.34229 252.34229 93904.367 93904.367 -1685.3287 -1685.3287 1097000 -9052.1857 -9052.1857 -9185.7222 -9185.7222 258.33528 258.33528 93858 93858 -1622.3757 -1622.3757 Loop time of 20.2718 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.052 | 20.052 | 20.052 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045061 | 0.045061 | 0.045061 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557528 ave 557528 max 557528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557528 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188437136645, Press = 0.807423014000773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1097000 -9052.1857 -9052.1857 -9185.7222 -9185.7222 258.33528 258.33528 93858 93858 -1622.3757 -1622.3757 1098000 -9059.9757 -9059.9757 -9188.4163 -9188.4163 248.47707 248.47707 93804.761 93804.761 -532.12346 -532.12346 Loop time of 20.5035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.214 ns/day, 5.695 hours/ns, 48.772 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.283 | 20.283 | 20.283 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045449 | 0.045449 | 0.045449 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.76 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558042 ave 558042 max 558042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558042 Ave neighs/atom = 139.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187694653153, Press = 0.81646734380504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1098000 -9059.9757 -9059.9757 -9188.4163 -9188.4163 248.47707 248.47707 93804.761 93804.761 -532.12346 -532.12346 1099000 -9059.0198 -9059.0198 -9188.3393 -9188.3393 250.17749 250.17749 93792.972 93792.972 -378.02933 -378.02933 Loop time of 20.288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.636 hours/ns, 49.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.07 | 20.07 | 20.07 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045091 | 0.045091 | 0.045091 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.76 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557976 ave 557976 max 557976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557976 Ave neighs/atom = 139.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187401163794, Press = 0.806363630782334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1099000 -9059.0198 -9059.0198 -9188.3393 -9188.3393 250.17749 250.17749 93792.972 93792.972 -378.02933 -378.02933 1100000 -9055.4702 -9055.4702 -9185.091 -9185.091 250.76031 250.76031 93805.185 93805.185 -250.58416 -250.58416 Loop time of 19.9015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044601 | 0.044601 | 0.044601 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.77 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558010 ave 558010 max 558010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558010 Ave neighs/atom = 139.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18723640596, Press = 0.789153856090635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1100000 -9055.4702 -9055.4702 -9185.091 -9185.091 250.76031 250.76031 93805.185 93805.185 -250.58416 -250.58416 1101000 -9058.2004 -9058.2004 -9189.3683 -9189.3683 253.75308 253.75308 93897.38 93897.38 -445.39648 -445.39648 Loop time of 20.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.214 ns/day, 5.696 hours/ns, 48.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.284 | 20.284 | 20.284 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045472 | 0.045472 | 0.045472 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.76 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558198 ave 558198 max 558198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558198 Ave neighs/atom = 139.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188113322517, Press = 0.793490249601456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1101000 -9058.2004 -9058.2004 -9189.3683 -9189.3683 253.75308 253.75308 93897.38 93897.38 -445.39648 -445.39648 1102000 -9052.1177 -9052.1177 -9186.7778 -9186.7778 260.50907 260.50907 93875.469 93875.469 2004.4471 2004.4471 Loop time of 20.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.785 | 19.785 | 19.785 | 0.0 | 98.85 Neigh | 0.013321 | 0.013321 | 0.013321 | 0.0 | 0.07 Comm | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.76 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557228 ave 557228 max 557228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557228 Ave neighs/atom = 139.307 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189198720095, Press = 0.804301345986074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1102000 -9052.1177 -9052.1177 -9186.7778 -9186.7778 260.50907 260.50907 93875.469 93875.469 2004.4471 2004.4471 1103000 -9059.5113 -9059.5113 -9189.3721 -9189.3721 251.22453 251.22453 93846.68 93846.68 -829.05279 -829.05279 Loop time of 20.8814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.138 ns/day, 5.800 hours/ns, 47.890 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.66 | 20.66 | 20.66 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045563 | 0.045563 | 0.045563 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.75 Other | | 0.01967 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557970 ave 557970 max 557970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557970 Ave neighs/atom = 139.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189676322346, Press = 0.799718356945974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1103000 -9059.5113 -9059.5113 -9189.3721 -9189.3721 251.22453 251.22453 93846.68 93846.68 -829.05279 -829.05279 1104000 -9052.9692 -9052.9692 -9185.417 -9185.417 256.22923 256.22923 93911.549 93911.549 -1388.3346 -1388.3346 Loop time of 20.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.703 hours/ns, 48.711 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.308 | 20.308 | 20.308 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045981 | 0.045981 | 0.045981 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.76 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557784 ave 557784 max 557784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557784 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19007180202, Press = 0.784210064170225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1104000 -9052.9692 -9052.9692 -9185.417 -9185.417 256.22923 256.22923 93911.549 93911.549 -1388.3346 -1388.3346 1105000 -9058.9385 -9058.9385 -9189.4767 -9189.4767 252.5351 252.5351 93943.583 93943.583 -1629.7367 -1629.7367 Loop time of 19.8575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.359 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.64 | 19.64 | 19.64 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044811 | 0.044811 | 0.044811 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557344 ave 557344 max 557344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557344 Ave neighs/atom = 139.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190793824428, Press = 0.783820607590833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1105000 -9058.9385 -9058.9385 -9189.4767 -9189.4767 252.5351 252.5351 93943.583 93943.583 -1629.7367 -1629.7367 1106000 -9054.2318 -9054.2318 -9186.5982 -9186.5982 256.07177 256.07177 93875.329 93875.329 1819.0793 1819.0793 Loop time of 20.6311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.411 | 20.411 | 20.411 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.75 Other | | 0.01937 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557306 ave 557306 max 557306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557306 Ave neighs/atom = 139.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192357553366, Press = 0.784432081390155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1106000 -9054.2318 -9054.2318 -9186.5982 -9186.5982 256.07177 256.07177 93875.329 93875.329 1819.0793 1819.0793 1107000 -9058.5944 -9058.5944 -9190.2396 -9190.2396 254.67653 254.67653 93900.457 93900.457 -1561.3699 -1561.3699 Loop time of 20.3692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.242 ns/day, 5.658 hours/ns, 49.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.15 | 20.15 | 20.15 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044984 | 0.044984 | 0.044984 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.76 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557700 ave 557700 max 557700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557700 Ave neighs/atom = 139.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193687094506, Press = 0.803888083631067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1107000 -9058.5944 -9058.5944 -9190.2396 -9190.2396 254.67653 254.67653 93900.457 93900.457 -1561.3699 -1561.3699 1108000 -9057.5956 -9057.5956 -9188.6178 -9188.6178 253.47125 253.47125 93943.457 93943.457 2893.2061 2893.2061 Loop time of 19.966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044869 | 0.044869 | 0.044869 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.77 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557652 ave 557652 max 557652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557652 Ave neighs/atom = 139.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19421225494, Press = 0.801507067930507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1108000 -9057.5956 -9057.5956 -9188.6178 -9188.6178 253.47125 253.47125 93943.457 93943.457 2893.2061 2893.2061 1109000 -9057.9789 -9057.9789 -9187.7583 -9187.7583 251.06708 251.06708 93938.574 93938.574 -328.61615 -328.61615 Loop time of 20.7482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.164 ns/day, 5.763 hours/ns, 48.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.492 | 20.492 | 20.492 | 0.0 | 98.77 Neigh | 0.031541 | 0.031541 | 0.031541 | 0.0 | 0.15 Comm | 0.046869 | 0.046869 | 0.046869 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.76 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557876 ave 557876 max 557876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557876 Ave neighs/atom = 139.469 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192686595154, Press = 0.809900237119001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1109000 -9057.9789 -9057.9789 -9187.7583 -9187.7583 251.06708 251.06708 93938.574 93938.574 -328.61615 -328.61615 1110000 -9060.7339 -9060.7339 -9190.6797 -9190.6797 251.38898 251.38898 93932.081 93932.081 1222.7923 1222.7923 Loop time of 20.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.024 | 20.024 | 20.024 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045561 | 0.045561 | 0.045561 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.76 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557536 ave 557536 max 557536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557536 Ave neighs/atom = 139.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191949391365, Press = 0.794344969363834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1110000 -9060.7339 -9060.7339 -9190.6797 -9190.6797 251.38898 251.38898 93932.081 93932.081 1222.7923 1222.7923 1111000 -9059.3645 -9059.3645 -9189.0117 -9189.0117 250.81128 250.81128 93916.178 93916.178 -373.56316 -373.56316 Loop time of 20.3584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.655 hours/ns, 49.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.138 | 20.138 | 20.138 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04537 | 0.04537 | 0.04537 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.76 Other | | 0.01961 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557446 ave 557446 max 557446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557446 Ave neighs/atom = 139.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190217501608, Press = 0.783034540945268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1111000 -9059.3645 -9059.3645 -9189.0117 -9189.0117 250.81128 250.81128 93916.178 93916.178 -373.56316 -373.56316 1112000 -9059.6726 -9059.6726 -9190.3265 -9190.3265 252.75885 252.75885 93960.536 93960.536 -770.8317 -770.8317 Loop time of 20.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.914 | 19.914 | 19.914 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045254 | 0.045254 | 0.045254 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.76 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557518 ave 557518 max 557518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557518 Ave neighs/atom = 139.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190096414336, Press = 0.802579589548063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1112000 -9059.6726 -9059.6726 -9190.3265 -9190.3265 252.75885 252.75885 93960.536 93960.536 -770.8317 -770.8317 1113000 -9056.8027 -9056.8027 -9188.157 -9188.157 254.11388 254.11388 93932.233 93932.233 -410.76685 -410.76685 Loop time of 20.686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.177 ns/day, 5.746 hours/ns, 48.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.465 | 20.465 | 20.465 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045401 | 0.045401 | 0.045401 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.75 Other | | 0.01951 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557308 ave 557308 max 557308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557308 Ave neighs/atom = 139.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188742124676, Press = 0.780600934329344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1113000 -9056.8027 -9056.8027 -9188.157 -9188.157 254.11388 254.11388 93932.233 93932.233 -410.76685 -410.76685 1114000 -9059.9879 -9059.9879 -9193.4698 -9193.4698 258.22968 258.22968 93976.846 93976.846 327.50636 327.50636 Loop time of 20.2273 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044701 | 0.044701 | 0.044701 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557468 ave 557468 max 557468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557468 Ave neighs/atom = 139.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18855359176, Press = 0.79545921179422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1114000 -9059.9879 -9059.9879 -9193.4698 -9193.4698 258.22968 258.22968 93976.846 93976.846 327.50636 327.50636 1115000 -9057.9443 -9057.9443 -9189.7444 -9189.7444 254.97615 254.97615 93949.524 93949.524 165.023 165.023 Loop time of 19.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 98.82 Neigh | 0.018431 | 0.018431 | 0.018431 | 0.0 | 0.09 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.77 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557118 ave 557118 max 557118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557118 Ave neighs/atom = 139.28 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190055439594, Press = 0.806040613522959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1115000 -9057.9443 -9057.9443 -9189.7444 -9189.7444 254.97615 254.97615 93949.524 93949.524 165.023 165.023 1116000 -9059.7977 -9059.7977 -9193.8642 -9193.8642 259.36073 259.36073 93934.762 93934.762 1925.9512 1925.9512 Loop time of 20.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.971 | 19.971 | 19.971 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044743 | 0.044743 | 0.044743 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.76 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557182 ave 557182 max 557182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557182 Ave neighs/atom = 139.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190634622675, Press = 0.788323453763953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1116000 -9059.7977 -9059.7977 -9193.8642 -9193.8642 259.36073 259.36073 93934.762 93934.762 1925.9512 1925.9512 1117000 -9056.251 -9056.251 -9189.0859 -9189.0859 256.9781 256.9781 93956.351 93956.351 2530.997 2530.997 Loop time of 19.925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04453 | 0.04453 | 0.04453 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.77 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557530 ave 557530 max 557530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557530 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190258966921, Press = 0.80225452303691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1117000 -9056.251 -9056.251 -9189.0859 -9189.0859 256.9781 256.9781 93956.351 93956.351 2530.997 2530.997 1118000 -9059.0913 -9059.0913 -9190.3511 -9190.3511 253.93099 253.93099 93928.961 93928.961 -1009.988 -1009.988 Loop time of 20.1447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.641 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.926 | 19.926 | 19.926 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044932 | 0.044932 | 0.044932 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.77 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557194 ave 557194 max 557194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557194 Ave neighs/atom = 139.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189623279107, Press = 0.783858497776516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1118000 -9059.0913 -9059.0913 -9190.3511 -9190.3511 253.93099 253.93099 93928.961 93928.961 -1009.988 -1009.988 1119000 -9056.9828 -9056.9828 -9191.2879 -9191.2879 259.82218 259.82218 93936.083 93936.083 3830.6309 3830.6309 Loop time of 19.977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.759 | 19.759 | 19.759 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557472 ave 557472 max 557472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557472 Ave neighs/atom = 139.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188847875417, Press = 0.790110675372288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1119000 -9056.9828 -9056.9828 -9191.2879 -9191.2879 259.82218 259.82218 93936.083 93936.083 3830.6309 3830.6309 1120000 -9062.6719 -9062.6719 -9192.7615 -9192.7615 251.66726 251.66726 93924.193 93924.193 -799.87806 -799.87806 Loop time of 20.19 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.608 hours/ns, 49.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.971 | 19.971 | 19.971 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045295 | 0.045295 | 0.045295 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557438 ave 557438 max 557438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557438 Ave neighs/atom = 139.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187514589554, Press = 0.76875229737467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1120000 -9062.6719 -9062.6719 -9192.7615 -9192.7615 251.66726 251.66726 93924.193 93924.193 -799.87806 -799.87806 1121000 -9060.9648 -9060.9648 -9189.238 -9189.238 248.15325 248.15325 93926.95 93926.95 -760.51259 -760.51259 Loop time of 20.2071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.989 | 19.989 | 19.989 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.76 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557448 ave 557448 max 557448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557448 Ave neighs/atom = 139.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187083959197, Press = 0.777562597718976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1121000 -9060.9648 -9060.9648 -9189.238 -9189.238 248.15325 248.15325 93926.95 93926.95 -760.51259 -760.51259 1122000 -9053.7142 -9053.7142 -9189.5229 -9189.5229 262.73112 262.73112 93820.888 93820.888 1302.1518 1302.1518 Loop time of 19.6637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044338 | 0.044338 | 0.044338 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557224 ave 557224 max 557224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557224 Ave neighs/atom = 139.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187896754999, Press = 0.776666292868072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1122000 -9053.7142 -9053.7142 -9189.5229 -9189.5229 262.73112 262.73112 93820.888 93820.888 1302.1518 1302.1518 1123000 -9062.6718 -9062.6718 -9193.6939 -9193.6939 253.47104 253.47104 93997.881 93997.881 -1697.7972 -1697.7972 Loop time of 20.649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 98.87 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 0.06 Comm | 0.045019 | 0.045019 | 0.045019 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.75 Other | | 0.01954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557382 ave 557382 max 557382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557382 Ave neighs/atom = 139.345 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188646187213, Press = 0.754126696546057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1123000 -9062.6718 -9062.6718 -9193.6939 -9193.6939 253.47104 253.47104 93997.881 93997.881 -1697.7972 -1697.7972 1124000 -9058.0665 -9058.0665 -9191.7812 -9191.7812 258.68021 258.68021 93955.005 93955.005 -2330.3059 -2330.3059 Loop time of 19.994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.015 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.776 | 19.776 | 19.776 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044945 | 0.044945 | 0.044945 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.77 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557088 ave 557088 max 557088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557088 Ave neighs/atom = 139.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189572163627, Press = 0.78320041502226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1124000 -9058.0665 -9058.0665 -9191.7812 -9191.7812 258.68021 258.68021 93955.005 93955.005 -2330.3059 -2330.3059 1125000 -9059.4496 -9059.4496 -9189.3033 -9189.3033 251.21063 251.21063 93984.734 93984.734 -637.4766 -637.4766 Loop time of 20.0511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.833 | 19.833 | 19.833 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045051 | 0.045051 | 0.045051 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557638 ave 557638 max 557638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557638 Ave neighs/atom = 139.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190565031439, Press = 0.791755465788807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1125000 -9059.4496 -9059.4496 -9189.3033 -9189.3033 251.21063 251.21063 93984.734 93984.734 -637.4766 -637.4766 1126000 -9060.1819 -9060.1819 -9191.091 -9191.091 253.25254 253.25254 93961.637 93961.637 805.53783 805.53783 Loop time of 19.2099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.996 | 18.996 | 18.996 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04402 | 0.04402 | 0.04402 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556994 ave 556994 max 556994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556994 Ave neighs/atom = 139.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189257436396, Press = 0.79389533437834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1126000 -9060.1819 -9060.1819 -9191.091 -9191.091 253.25254 253.25254 93961.637 93961.637 805.53783 805.53783 1127000 -9064.1059 -9064.1059 -9192.1128 -9192.1128 247.63801 247.63801 93969.136 93969.136 -605.21438 -605.21438 Loop time of 20.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.689 hours/ns, 48.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.243 | 20.243 | 20.243 | 0.0 | 98.83 Neigh | 0.018867 | 0.018867 | 0.018867 | 0.0 | 0.09 Comm | 0.045485 | 0.045485 | 0.045485 | 0.0 | 0.22 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.76 Other | | 0.01933 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557760 ave 557760 max 557760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557760 Ave neighs/atom = 139.44 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188866897004, Press = 0.797978380902619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1127000 -9064.1059 -9064.1059 -9192.1128 -9192.1128 247.63801 247.63801 93969.136 93969.136 -605.21438 -605.21438 1128000 -9063.8978 -9063.8978 -9192.7558 -9192.7558 249.28458 249.28458 93964.605 93964.605 -1980.8683 -1980.8683 Loop time of 20.8257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.149 ns/day, 5.785 hours/ns, 48.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.604 | 20.604 | 20.604 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 0.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15643 | 0.15643 | 0.15643 | 0.0 | 0.75 Other | | 0.01977 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557248 ave 557248 max 557248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557248 Ave neighs/atom = 139.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187543507428, Press = 0.772834379011061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1128000 -9063.8978 -9063.8978 -9192.7558 -9192.7558 249.28458 249.28458 93964.605 93964.605 -1980.8683 -1980.8683 1129000 -9061.2553 -9061.2553 -9191.5731 -9191.5731 252.10862 252.10862 93980.638 93980.638 -2612.7705 -2612.7705 Loop time of 20.2985 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.638 hours/ns, 49.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.079 | 20.079 | 20.079 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045468 | 0.045468 | 0.045468 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.76 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557106 ave 557106 max 557106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557106 Ave neighs/atom = 139.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188118743638, Press = 0.796858876896305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1129000 -9061.2553 -9061.2553 -9191.5731 -9191.5731 252.10862 252.10862 93980.638 93980.638 -2612.7705 -2612.7705 1130000 -9061.7732 -9061.7732 -9192.8648 -9192.8648 253.60551 253.60551 93967.6 93967.6 472.49056 472.49056 Loop time of 19.9662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.085 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556970 ave 556970 max 556970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556970 Ave neighs/atom = 139.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188287788732, Press = 0.798017241103534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1130000 -9061.7732 -9061.7732 -9192.8648 -9192.8648 253.60551 253.60551 93967.6 93967.6 472.49056 472.49056 1131000 -9065.1853 -9065.1853 -9194.8617 -9194.8617 250.86785 250.86785 93950.156 93950.156 2917.8829 2917.8829 Loop time of 20.3032 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.084 | 20.084 | 20.084 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045326 | 0.045326 | 0.045326 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.76 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557392 ave 557392 max 557392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557392 Ave neighs/atom = 139.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188574305004, Press = 0.790702591868511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1131000 -9065.1853 -9065.1853 -9194.8617 -9194.8617 250.86785 250.86785 93950.156 93950.156 2917.8829 2917.8829 1132000 -9059.5337 -9059.5337 -9190.4136 -9190.4136 253.19599 253.19599 94000.891 94000.891 1732.6766 1732.6766 Loop time of 20.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.871 | 19.871 | 19.871 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04484 | 0.04484 | 0.04484 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.77 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557428 ave 557428 max 557428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557428 Ave neighs/atom = 139.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187496285863, Press = 0.772613022293079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1132000 -9059.5337 -9059.5337 -9190.4136 -9190.4136 253.19599 253.19599 94000.891 94000.891 1732.6766 1732.6766 1133000 -9065.1334 -9065.1334 -9193.8044 -9193.8044 248.92277 248.92277 94038.543 94038.543 -874.48501 -874.48501 Loop time of 19.8744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.644 | 19.644 | 19.644 | 0.0 | 98.84 Neigh | 0.013178 | 0.013178 | 0.013178 | 0.0 | 0.07 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.77 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556880 ave 556880 max 556880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556880 Ave neighs/atom = 139.22 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186356072331, Press = 0.77597149363845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1133000 -9065.1334 -9065.1334 -9193.8044 -9193.8044 248.92277 248.92277 94038.543 94038.543 -874.48501 -874.48501 1134000 -9062.6403 -9062.6403 -9191.5492 -9191.5492 249.38302 249.38302 94068.015 94068.015 -432.76652 -432.76652 Loop time of 20.0572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.839 | 19.839 | 19.839 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044765 | 0.044765 | 0.044765 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15387 | 0.15387 | 0.15387 | 0.0 | 0.77 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556708 ave 556708 max 556708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556708 Ave neighs/atom = 139.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186320823989, Press = 0.772190942758706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1134000 -9062.6403 -9062.6403 -9191.5492 -9191.5492 249.38302 249.38302 94068.015 94068.015 -432.76652 -432.76652 1135000 -9057.2249 -9057.2249 -9190.3449 -9190.3449 257.52951 257.52951 94123.151 94123.151 -783.94614 -783.94614 Loop time of 19.158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 98.81 Neigh | 0.014617 | 0.014617 | 0.014617 | 0.0 | 0.08 Comm | 0.04402 | 0.04402 | 0.04402 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556362 ave 556362 max 556362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556362 Ave neighs/atom = 139.09 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186564007761, Press = 0.780543267168459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1135000 -9057.2249 -9057.2249 -9190.3449 -9190.3449 257.52951 257.52951 94123.151 94123.151 -783.94614 -783.94614 1136000 -9064.3986 -9064.3986 -9193.3388 -9193.3388 249.44353 249.44353 94050.035 94050.035 -1019.3282 -1019.3282 Loop time of 20.3481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.129 | 20.129 | 20.129 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.76 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556054 ave 556054 max 556054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556054 Ave neighs/atom = 139.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187726762805, Press = 0.772456808253717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1136000 -9064.3986 -9064.3986 -9193.3388 -9193.3388 249.44353 249.44353 94050.035 94050.035 -1019.3282 -1019.3282 1137000 -9059.9457 -9059.9457 -9191.7862 -9191.7862 255.05443 255.05443 94014.386 94014.386 120.52917 120.52917 Loop time of 20.0769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.577 hours/ns, 49.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.86 | 19.86 | 19.86 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044598 | 0.044598 | 0.044598 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.76 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556824 ave 556824 max 556824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556824 Ave neighs/atom = 139.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188515483083, Press = 0.787759518643666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1137000 -9059.9457 -9059.9457 -9191.7862 -9191.7862 255.05443 255.05443 94014.386 94014.386 120.52917 120.52917 1138000 -9064.4146 -9064.4146 -9193.782 -9193.782 250.27002 250.27002 94053.988 94053.988 2062.5719 2062.5719 Loop time of 19.835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044471 | 0.044471 | 0.044471 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557154 ave 557154 max 557154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557154 Ave neighs/atom = 139.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189238658149, Press = 0.768558710855235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1138000 -9064.4146 -9064.4146 -9193.782 -9193.782 250.27002 250.27002 94053.988 94053.988 2062.5719 2062.5719 1139000 -9062.3722 -9062.3722 -9193.6631 -9193.6631 253.99124 253.99124 94041.777 94041.777 -906.00707 -906.00707 Loop time of 20.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.76 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556844 ave 556844 max 556844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556844 Ave neighs/atom = 139.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188897802174, Press = 0.765787941333357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1139000 -9062.3722 -9062.3722 -9193.6631 -9193.6631 253.99124 253.99124 94041.777 94041.777 -906.00707 -906.00707 1140000 -9061.8718 -9061.8718 -9192.7654 -9192.7654 253.22242 253.22242 94109.644 94109.644 -1161.4898 -1161.4898 Loop time of 19.9405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 98.82 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 0.09 Comm | 0.044641 | 0.044641 | 0.044641 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.77 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556818 ave 556818 max 556818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556818 Ave neighs/atom = 139.204 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190259370741, Press = 0.76138552486348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1140000 -9061.8718 -9061.8718 -9192.7654 -9192.7654 253.22242 253.22242 94109.644 94109.644 -1161.4898 -1161.4898 1141000 -9067.3578 -9067.3578 -9196.0721 -9196.0721 249.00667 249.00667 94098.96 94098.96 1085.3779 1085.3779 Loop time of 19.8664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 98.84 Neigh | 0.013078 | 0.013078 | 0.013078 | 0.0 | 0.07 Comm | 0.04477 | 0.04477 | 0.04477 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.77 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555764 ave 555764 max 555764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555764 Ave neighs/atom = 138.941 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189617039534, Press = 0.800052791680716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1141000 -9067.3578 -9067.3578 -9196.0721 -9196.0721 249.00667 249.00667 94098.96 94098.96 1085.3779 1085.3779 1142000 -9062.7335 -9062.7335 -9194.2899 -9194.2899 254.5047 254.5047 94152.909 94152.909 -2269.6859 -2269.6859 Loop time of 20.1779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.959 | 19.959 | 19.959 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045139 | 0.045139 | 0.045139 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.76 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556502 ave 556502 max 556502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556502 Ave neighs/atom = 139.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18845250945, Press = 0.783330027717194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1142000 -9062.7335 -9062.7335 -9194.2899 -9194.2899 254.5047 254.5047 94152.909 94152.909 -2269.6859 -2269.6859 1143000 -9063.4323 -9063.4323 -9194.8335 -9194.8335 254.20456 254.20456 94088.535 94088.535 746.10465 746.10465 Loop time of 20.2353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.016 | 20.016 | 20.016 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.76 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556274 ave 556274 max 556274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556274 Ave neighs/atom = 139.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187603681022, Press = 0.761737658178295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1143000 -9063.4323 -9063.4323 -9194.8335 -9194.8335 254.20456 254.20456 94088.535 94088.535 746.10465 746.10465 1144000 -9063.3321 -9063.3321 -9192.8847 -9192.8847 250.62836 250.62836 94037.336 94037.336 3295.1375 3295.1375 Loop time of 20.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.252 ns/day, 5.645 hours/ns, 49.211 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048819 | 0.048819 | 0.048819 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.76 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556394 ave 556394 max 556394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556394 Ave neighs/atom = 139.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187592849688, Press = 0.776818262199013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1144000 -9063.3321 -9063.3321 -9192.8847 -9192.8847 250.62836 250.62836 94037.336 94037.336 3295.1375 3295.1375 1145000 -9064.39 -9064.39 -9196.4262 -9196.4262 255.43286 255.43286 94133.297 94133.297 -1810.7269 -1810.7269 Loop time of 20.052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 98.83 Neigh | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.08 Comm | 0.045214 | 0.045214 | 0.045214 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.77 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556184 ave 556184 max 556184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556184 Ave neighs/atom = 139.046 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187145891497, Press = 0.781261092548047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1145000 -9064.39 -9064.39 -9196.4262 -9196.4262 255.43286 255.43286 94133.297 94133.297 -1810.7269 -1810.7269 1146000 -9059.7263 -9059.7263 -9191.3858 -9191.3858 254.70413 254.70413 94167.647 94167.647 762.81034 762.81034 Loop time of 19.8664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.649 | 19.649 | 19.649 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045423 | 0.045423 | 0.045423 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.77 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556154 ave 556154 max 556154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556154 Ave neighs/atom = 139.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188570678359, Press = 0.7623437407658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1146000 -9059.7263 -9059.7263 -9191.3858 -9191.3858 254.70413 254.70413 94167.647 94167.647 762.81034 762.81034 1147000 -9064.5543 -9064.5543 -9196.0359 -9196.0359 254.36008 254.36008 94145.383 94145.383 -780.31746 -780.31746 Loop time of 20.3027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.640 hours/ns, 49.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.084 | 20.084 | 20.084 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045055 | 0.045055 | 0.045055 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.76 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555978 ave 555978 max 555978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555978 Ave neighs/atom = 138.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188730497108, Press = 0.770022252860944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1147000 -9064.5543 -9064.5543 -9196.0359 -9196.0359 254.36008 254.36008 94145.383 94145.383 -780.31746 -780.31746 1148000 -9062.0375 -9062.0375 -9192.8117 -9192.8117 252.99151 252.99151 94165.337 94165.337 -63.128262 -63.128262 Loop time of 20.0236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.805 | 19.805 | 19.805 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045011 | 0.045011 | 0.045011 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556100 ave 556100 max 556100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556100 Ave neighs/atom = 139.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189560206289, Press = 0.77232416755144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1148000 -9062.0375 -9062.0375 -9192.8117 -9192.8117 252.99151 252.99151 94165.337 94165.337 -63.128262 -63.128262 1149000 -9065.8843 -9065.8843 -9196.8538 -9196.8538 253.36932 253.36932 94188.581 94188.581 2481.5549 2481.5549 Loop time of 19.9176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.533 hours/ns, 50.207 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 98.85 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.07 Comm | 0.044772 | 0.044772 | 0.044772 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556506 ave 556506 max 556506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556506 Ave neighs/atom = 139.126 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189768632304, Press = 0.764292650583231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1149000 -9065.8843 -9065.8843 -9196.8538 -9196.8538 253.36932 253.36932 94188.581 94188.581 2481.5549 2481.5549 1150000 -9061.7928 -9061.7928 -9193.8598 -9193.8598 255.49255 255.49255 94109.717 94109.717 3285.735 3285.735 Loop time of 20.1833 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.946 | 19.946 | 19.946 | 0.0 | 98.82 Neigh | 0.018767 | 0.018767 | 0.018767 | 0.0 | 0.09 Comm | 0.045296 | 0.045296 | 0.045296 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.76 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556290 ave 556290 max 556290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556290 Ave neighs/atom = 139.072 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191198817316, Press = 0.756451074663009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1150000 -9061.7928 -9061.7928 -9193.8598 -9193.8598 255.49255 255.49255 94109.717 94109.717 3285.735 3285.735 1151000 -9066.1547 -9066.1547 -9196.8734 -9196.8734 252.88411 252.88411 94216.298 94216.298 -1704.1565 -1704.1565 Loop time of 20.307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.641 hours/ns, 49.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.087 | 20.087 | 20.087 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045676 | 0.045676 | 0.045676 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.77 Other | | 0.01929 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556486 ave 556486 max 556486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556486 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191741416391, Press = 0.775508628243158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1151000 -9066.1547 -9066.1547 -9196.8734 -9196.8734 252.88411 252.88411 94216.298 94216.298 -1704.1565 -1704.1565 1152000 -9068.1352 -9068.1352 -9197.5464 -9197.5464 250.35476 250.35476 94202.481 94202.481 -3308.6536 -3308.6536 Loop time of 20.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.599 hours/ns, 49.608 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.938 | 19.938 | 19.938 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045388 | 0.045388 | 0.045388 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555810 ave 555810 max 555810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555810 Ave neighs/atom = 138.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192415050255, Press = 0.736917375666747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1152000 -9068.1352 -9068.1352 -9197.5464 -9197.5464 250.35476 250.35476 94202.481 94202.481 -3308.6536 -3308.6536 1153000 -9064.3997 -9064.3997 -9194.921 -9194.921 252.5023 252.5023 94210.257 94210.257 135.01149 135.01149 Loop time of 20.6462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.185 ns/day, 5.735 hours/ns, 48.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.425 | 20.425 | 20.425 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045364 | 0.045364 | 0.045364 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.76 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555730 ave 555730 max 555730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555730 Ave neighs/atom = 138.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191506846004, Press = 0.770304294524217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1153000 -9064.3997 -9064.3997 -9194.921 -9194.921 252.5023 252.5023 94210.257 94210.257 135.01149 135.01149 1154000 -9064.295 -9064.295 -9195.6907 -9195.6907 254.19382 254.19382 94203.536 94203.536 -520.69585 -520.69585 Loop time of 20.16 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.603 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 98.85 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 0.06 Comm | 0.045317 | 0.045317 | 0.045317 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555870 ave 555870 max 555870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555870 Ave neighs/atom = 138.968 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191675193358, Press = 0.757885839669374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1154000 -9064.295 -9064.295 -9195.6907 -9195.6907 254.19382 254.19382 94203.536 94203.536 -520.69585 -520.69585 1155000 -9062.3186 -9062.3186 -9194.5832 -9194.5832 255.87497 255.87497 94206.417 94206.417 1381.987 1381.987 Loop time of 20.4712 on 1 procs for 1000 steps with 4000 atoms Performance: 4.221 ns/day, 5.686 hours/ns, 48.849 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.251 | 20.251 | 20.251 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045539 | 0.045539 | 0.045539 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15554 | 0.15554 | 0.15554 | 0.0 | 0.76 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555560 ave 555560 max 555560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555560 Ave neighs/atom = 138.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191600664553, Press = 0.771503889513083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1155000 -9062.3186 -9062.3186 -9194.5832 -9194.5832 255.87497 255.87497 94206.417 94206.417 1381.987 1381.987 1156000 -9068.613 -9068.613 -9199.0903 -9199.0903 252.41711 252.41711 94246.137 94246.137 -130.81053 -130.81053 Loop time of 20.1299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.911 | 19.911 | 19.911 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045057 | 0.045057 | 0.045057 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555996 ave 555996 max 555996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555996 Ave neighs/atom = 138.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192765297007, Press = 0.773111909616426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1156000 -9068.613 -9068.613 -9199.0903 -9199.0903 252.41711 252.41711 94246.137 94246.137 -130.81053 -130.81053 1157000 -9063.1691 -9063.1691 -9194.5409 -9194.5409 254.14764 254.14764 94269.755 94269.755 -1309.4762 -1309.4762 Loop time of 20.2917 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.637 hours/ns, 49.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.07 | 20.07 | 20.07 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.22 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.77 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555614 ave 555614 max 555614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555614 Ave neighs/atom = 138.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193045392865, Press = 0.739608211056772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1157000 -9063.1691 -9063.1691 -9194.5409 -9194.5409 254.14764 254.14764 94269.755 94269.755 -1309.4762 -1309.4762 1158000 -9069.254 -9069.254 -9199.5209 -9199.5209 252.01008 252.01008 94244.792 94244.792 -301.72929 -301.72929 Loop time of 19.8288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.612 | 19.612 | 19.612 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.77 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555214 ave 555214 max 555214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555214 Ave neighs/atom = 138.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193377470948, Press = 0.737396878748982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1158000 -9069.254 -9069.254 -9199.5209 -9199.5209 252.01008 252.01008 94244.792 94244.792 -301.72929 -301.72929 1159000 -9066.4919 -9066.4919 -9196.4411 -9196.4411 251.39547 251.39547 94271.748 94271.748 3160.9352 3160.9352 Loop time of 19.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044464 | 0.044464 | 0.044464 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.78 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555726 ave 555726 max 555726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555726 Ave neighs/atom = 138.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.19378703167, Press = 0.762850445896249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1159000 -9066.4919 -9066.4919 -9196.4411 -9196.4411 251.39547 251.39547 94271.748 94271.748 3160.9352 3160.9352 1160000 -9071.4995 -9071.4995 -9200.6355 -9200.6355 249.82238 249.82238 94376.188 94376.188 -1242.5645 -1242.5645 Loop time of 19.6996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045347 | 0.045347 | 0.045347 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.78 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555158 ave 555158 max 555158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555158 Ave neighs/atom = 138.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193588002043, Press = 0.749167179473316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1160000 -9071.4995 -9071.4995 -9200.6355 -9200.6355 249.82238 249.82238 94376.188 94376.188 -1242.5645 -1242.5645 1161000 -9068.9123 -9068.9123 -9200.161 -9200.161 253.9095 253.9095 94298.364 94298.364 380.26286 380.26286 Loop time of 20.1186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.705 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.9 | 19.9 | 19.9 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045067 | 0.045067 | 0.045067 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.77 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554960 ave 554960 max 554960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554960 Ave neighs/atom = 138.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192287655927, Press = 0.77225798905016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1161000 -9068.9123 -9068.9123 -9200.161 -9200.161 253.9095 253.9095 94298.364 94298.364 380.26286 380.26286 1162000 -9066.1341 -9066.1341 -9196.8172 -9196.8172 252.81547 252.81547 94265.68 94265.68 1838.5156 1838.5156 Loop time of 20.5327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.312 | 20.312 | 20.312 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045298 | 0.045298 | 0.045298 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.76 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555166 ave 555166 max 555166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555166 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1915478879, Press = 0.742581164502391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1162000 -9066.1341 -9066.1341 -9196.8172 -9196.8172 252.81547 252.81547 94265.68 94265.68 1838.5156 1838.5156 1163000 -9072.723 -9072.723 -9203.0357 -9203.0357 252.09871 252.09871 94372.34 94372.34 -735.71166 -735.71166 Loop time of 20.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.049 | 20.049 | 20.049 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044927 | 0.044927 | 0.044927 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.76 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555214 ave 555214 max 555214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555214 Ave neighs/atom = 138.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190597961907, Press = 0.76941560513346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1163000 -9072.723 -9072.723 -9203.0357 -9203.0357 252.09871 252.09871 94372.34 94372.34 -735.71166 -735.71166 1164000 -9070.5614 -9070.5614 -9200.1435 -9200.1435 250.68546 250.68546 94385.325 94385.325 -1679.1976 -1679.1976 Loop time of 19.8405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.77 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554898 ave 554898 max 554898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554898 Ave neighs/atom = 138.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190365128296, Press = 0.758703033168088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1164000 -9070.5614 -9070.5614 -9200.1435 -9200.1435 250.68546 250.68546 94385.325 94385.325 -1679.1976 -1679.1976 1165000 -9070.3665 -9070.3665 -9199.5367 -9199.5367 249.88852 249.88852 94358.128 94358.128 930.65509 930.65509 Loop time of 20.1425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.924 | 19.924 | 19.924 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045111 | 0.045111 | 0.045111 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.77 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554582 ave 554582 max 554582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554582 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189985836834, Press = 0.739582009166154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1165000 -9070.3665 -9070.3665 -9199.5367 -9199.5367 249.88852 249.88852 94358.128 94358.128 930.65509 930.65509 1166000 -9067.8202 -9067.8202 -9199.0378 -9199.0378 253.84934 253.84934 94296.151 94296.151 329.37556 329.37556 Loop time of 20.5093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.213 ns/day, 5.697 hours/ns, 48.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.271 | 20.271 | 20.271 | 0.0 | 98.84 Neigh | 0.018386 | 0.018386 | 0.018386 | 0.0 | 0.09 Comm | 0.045282 | 0.045282 | 0.045282 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.76 Other | | 0.01934 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554996 ave 554996 max 554996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554996 Ave neighs/atom = 138.749 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190612466113, Press = 0.731494616974433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1166000 -9067.8202 -9067.8202 -9199.0378 -9199.0378 253.84934 253.84934 94296.151 94296.151 329.37556 329.37556 1167000 -9066.3915 -9066.3915 -9199.5642 -9199.5642 257.63172 257.63172 94280.389 94280.389 1723.5642 1723.5642 Loop time of 20.0756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.577 hours/ns, 49.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.851 | 19.851 | 19.851 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046584 | 0.046584 | 0.046584 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.79 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555320 ave 555320 max 555320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555320 Ave neighs/atom = 138.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190383019966, Press = 0.755965131972225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1167000 -9066.3915 -9066.3915 -9199.5642 -9199.5642 257.63172 257.63172 94280.389 94280.389 1723.5642 1723.5642 1168000 -9070.0948 -9070.0948 -9201.4882 -9201.4882 254.18938 254.18938 94320.488 94320.488 -540.14363 -540.14363 Loop time of 20.468 on 1 procs for 1000 steps with 4000 atoms Performance: 4.221 ns/day, 5.686 hours/ns, 48.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.248 | 20.248 | 20.248 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045359 | 0.045359 | 0.045359 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.76 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555232 ave 555232 max 555232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555232 Ave neighs/atom = 138.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.19018065789, Press = 0.751267994498522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1168000 -9070.0948 -9070.0948 -9201.4882 -9201.4882 254.18938 254.18938 94320.488 94320.488 -540.14363 -540.14363 1169000 -9069.4363 -9069.4363 -9199.8892 -9199.8892 252.37014 252.37014 94256.174 94256.174 -591.95639 -591.95639 Loop time of 20.0816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.578 hours/ns, 49.797 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.845 | 19.845 | 19.845 | 0.0 | 98.82 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 0.09 Comm | 0.044887 | 0.044887 | 0.044887 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.77 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555616 ave 555616 max 555616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555616 Ave neighs/atom = 138.904 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189471311475, Press = 0.763183870637787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1169000 -9069.4363 -9069.4363 -9199.8892 -9199.8892 252.37014 252.37014 94256.174 94256.174 -591.95639 -591.95639 1170000 -9073.5465 -9073.5465 -9201.7108 -9201.7108 247.94258 247.94258 94258.894 94258.894 1172.5929 1172.5929 Loop time of 19.9928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.554 hours/ns, 50.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.775 | 19.775 | 19.775 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044878 | 0.044878 | 0.044878 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.77 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555396 ave 555396 max 555396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555396 Ave neighs/atom = 138.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188371746841, Press = 0.75605779683608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1170000 -9073.5465 -9073.5465 -9201.7108 -9201.7108 247.94258 247.94258 94258.894 94258.894 1172.5929 1172.5929 1171000 -9074.3137 -9074.3137 -9202.763 -9202.763 248.49387 248.49387 94286.666 94286.666 1227.4945 1227.4945 Loop time of 20.78 on 1 procs for 1000 steps with 4000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.541 | 20.541 | 20.541 | 0.0 | 98.85 Neigh | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.09 Comm | 0.045446 | 0.045446 | 0.045446 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.75 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555710 ave 555710 max 555710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555710 Ave neighs/atom = 138.928 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188193126507, Press = 0.746658608961095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1171000 -9074.3137 -9074.3137 -9202.763 -9202.763 248.49387 248.49387 94286.666 94286.666 1227.4945 1227.4945 1172000 -9070.1266 -9070.1266 -9201.1017 -9201.1017 253.3803 253.3803 94246.007 94246.007 -421.47307 -421.47307 Loop time of 20.3692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.242 ns/day, 5.658 hours/ns, 49.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.15 | 20.15 | 20.15 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.76 Other | | 0.01923 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555168 ave 555168 max 555168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555168 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187455705944, Press = 0.721479517889398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1172000 -9070.1266 -9070.1266 -9201.1017 -9201.1017 253.3803 253.3803 94246.007 94246.007 -421.47307 -421.47307 1173000 -9073.6452 -9073.6452 -9204.6793 -9204.6793 253.49454 253.49454 94358.922 94358.922 -4183.0136 -4183.0136 Loop time of 19.9857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.768 | 19.768 | 19.768 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555476 ave 555476 max 555476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555476 Ave neighs/atom = 138.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186229896861, Press = 0.732904797138252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1173000 -9073.6452 -9073.6452 -9204.6793 -9204.6793 253.49454 253.49454 94358.922 94358.922 -4183.0136 -4183.0136 1174000 -9072.3816 -9072.3816 -9202.2039 -9202.2039 251.14992 251.14992 94196.132 94196.132 2406.6557 2406.6557 Loop time of 20.076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.577 hours/ns, 49.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.858 | 19.858 | 19.858 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044735 | 0.044735 | 0.044735 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15384 | 0.15384 | 0.15384 | 0.0 | 0.77 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554516 ave 554516 max 554516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554516 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185718228014, Press = 0.759129342352098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1174000 -9072.3816 -9072.3816 -9202.2039 -9202.2039 251.14992 251.14992 94196.132 94196.132 2406.6557 2406.6557 1175000 -9071.9215 -9071.9215 -9202.2064 -9202.2064 252.04508 252.04508 94331.773 94331.773 109.96597 109.96597 Loop time of 20.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.620 hours/ns, 49.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.012 | 20.012 | 20.012 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.76 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555612 ave 555612 max 555612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555612 Ave neighs/atom = 138.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184801198344, Press = 0.760615811409021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1175000 -9071.9215 -9071.9215 -9202.2064 -9202.2064 252.04508 252.04508 94331.773 94331.773 109.96597 109.96597 1176000 -9073.4269 -9073.4269 -9202.6387 -9202.6387 249.96897 249.96897 94248.385 94248.385 669.90508 669.90508 Loop time of 20.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.570 hours/ns, 49.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.832 | 19.832 | 19.832 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044863 | 0.044863 | 0.044863 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.77 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555008 ave 555008 max 555008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555008 Ave neighs/atom = 138.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184461157123, Press = 0.746960731780134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1176000 -9073.4269 -9073.4269 -9202.6387 -9202.6387 249.96897 249.96897 94248.385 94248.385 669.90508 669.90508 1177000 -9068.1924 -9068.1924 -9200.3359 -9200.3359 255.64046 255.64046 94245.641 94245.641 1055.0589 1055.0589 Loop time of 20.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.086 | 20.086 | 20.086 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045319 | 0.045319 | 0.045319 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.76 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555296 ave 555296 max 555296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555296 Ave neighs/atom = 138.824 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184587398575, Press = 0.746976473539102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1177000 -9068.1924 -9068.1924 -9200.3359 -9200.3359 255.64046 255.64046 94245.641 94245.641 1055.0589 1055.0589 1178000 -9072.9145 -9072.9145 -9201.9863 -9201.9863 249.69808 249.69808 94285.01 94285.01 -1097.2169 -1097.2169 Loop time of 19.7977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.581 | 19.581 | 19.581 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044445 | 0.044445 | 0.044445 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.77 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555492 ave 555492 max 555492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555492 Ave neighs/atom = 138.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185617132178, Press = 0.749285025958797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1178000 -9072.9145 -9072.9145 -9201.9863 -9201.9863 249.69808 249.69808 94285.01 94285.01 -1097.2169 -1097.2169 1179000 -9067.0391 -9067.0391 -9200.7153 -9200.7153 258.6057 258.6057 94341.107 94341.107 -2077.233 -2077.233 Loop time of 19.8611 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.517 hours/ns, 50.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.644 | 19.644 | 19.644 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044528 | 0.044528 | 0.044528 | 0.0 | 0.22 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.77 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555142 ave 555142 max 555142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555142 Ave neighs/atom = 138.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186434538675, Press = 0.737432563153501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1179000 -9067.0391 -9067.0391 -9200.7153 -9200.7153 258.6057 258.6057 94341.107 94341.107 -2077.233 -2077.233 1180000 -9071.1008 -9071.1008 -9203.8342 -9203.8342 256.78179 256.78179 94239.581 94239.581 -3.9220849 -3.9220849 Loop time of 20.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044905 | 0.044905 | 0.044905 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.77 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554618 ave 554618 max 554618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554618 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187199519316, Press = 0.736356561022696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1180000 -9071.1008 -9071.1008 -9203.8342 -9203.8342 256.78179 256.78179 94239.581 94239.581 -3.9220849 -3.9220849 1181000 -9072.793 -9072.793 -9204.646 -9204.646 255.07855 255.07855 94256.859 94256.859 -2049.7419 -2049.7419 Loop time of 20.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.221 ns/day, 5.686 hours/ns, 48.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.25 | 20.25 | 20.25 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 0.76 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555244 ave 555244 max 555244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555244 Ave neighs/atom = 138.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187038153327, Press = 0.722680487454706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1181000 -9072.793 -9072.793 -9204.646 -9204.646 255.07855 255.07855 94256.859 94256.859 -2049.7419 -2049.7419 1182000 -9070.8523 -9070.8523 -9201.6647 -9201.6647 253.06555 253.06555 94267.343 94267.343 -316.14163 -316.14163 Loop time of 19.9793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.761 | 19.761 | 19.761 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045027 | 0.045027 | 0.045027 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555570 ave 555570 max 555570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555570 Ave neighs/atom = 138.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185868239622, Press = 0.749193182096433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1182000 -9070.8523 -9070.8523 -9201.6647 -9201.6647 253.06555 253.06555 94267.343 94267.343 -316.14163 -316.14163 1183000 -9075.2415 -9075.2415 -9206.1684 -9206.1684 253.28699 253.28699 94247.952 94247.952 -709.30804 -709.30804 Loop time of 19.3493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044102 | 0.044102 | 0.044102 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555094 ave 555094 max 555094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555094 Ave neighs/atom = 138.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18474649338, Press = 0.739437759756786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1183000 -9075.2415 -9075.2415 -9206.1684 -9206.1684 253.28699 253.28699 94247.952 94247.952 -709.30804 -709.30804 1184000 -9071.6589 -9071.6589 -9204.1365 -9204.1365 256.28697 256.28697 94280.379 94280.379 711.49184 711.49184 Loop time of 20.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.595 hours/ns, 49.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.922 | 19.922 | 19.922 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045239 | 0.045239 | 0.045239 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555234 ave 555234 max 555234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555234 Ave neighs/atom = 138.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183006003437, Press = 0.741861100409776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1184000 -9071.6589 -9071.6589 -9204.1365 -9204.1365 256.28697 256.28697 94280.379 94280.379 711.49184 711.49184 1185000 -9072.1879 -9072.1879 -9200.6795 -9200.6795 248.57571 248.57571 94294.292 94294.292 416.16263 416.16263 Loop time of 20.0795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.861 | 19.861 | 19.861 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.77 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555206 ave 555206 max 555206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555206 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182950111614, Press = 0.731517975624549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1185000 -9072.1879 -9072.1879 -9200.6795 -9200.6795 248.57571 248.57571 94294.292 94294.292 416.16263 416.16263 1186000 -9075.3427 -9075.3427 -9207.2648 -9207.2648 255.21235 255.21235 94295.337 94295.337 1292.4751 1292.4751 Loop time of 20.123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.590 hours/ns, 49.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.905 | 19.905 | 19.905 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044896 | 0.044896 | 0.044896 | 0.0 | 0.22 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.77 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555204 ave 555204 max 555204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555204 Ave neighs/atom = 138.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181470162828, Press = 0.742973537134718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1186000 -9075.3427 -9075.3427 -9207.2648 -9207.2648 255.21235 255.21235 94295.337 94295.337 1292.4751 1292.4751 1187000 -9071.1368 -9071.1368 -9202.4602 -9202.4602 254.05397 254.05397 94315.926 94315.926 -1500.7278 -1500.7278 Loop time of 19.9331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.335 ns/day, 5.537 hours/ns, 50.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044775 | 0.044775 | 0.044775 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.77 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554914 ave 554914 max 554914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554914 Ave neighs/atom = 138.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180709996686, Press = 0.739814072943972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1187000 -9071.1368 -9071.1368 -9202.4602 -9202.4602 254.05397 254.05397 94315.926 94315.926 -1500.7278 -1500.7278 1188000 -9072.2529 -9072.2529 -9201.8752 -9201.8752 250.76319 250.76319 94232.355 94232.355 55.027982 55.027982 Loop time of 19.9678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044826 | 0.044826 | 0.044826 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554678 ave 554678 max 554678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554678 Ave neighs/atom = 138.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180455265113, Press = 0.745378510278311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1188000 -9072.2529 -9072.2529 -9201.8752 -9201.8752 250.76319 250.76319 94232.355 94232.355 55.027982 55.027982 1189000 -9076.9565 -9076.9565 -9202.2565 -9202.2565 242.40138 242.40138 94323.433 94323.433 -3475.0495 -3475.0495 Loop time of 20.3611 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.141 | 20.141 | 20.141 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.76 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555536 ave 555536 max 555536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555536 Ave neighs/atom = 138.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179766714851, Press = 0.755085282468446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1189000 -9076.9565 -9076.9565 -9202.2565 -9202.2565 242.40138 242.40138 94323.433 94323.433 -3475.0495 -3475.0495 1190000 -9070.2874 -9070.2874 -9202.8712 -9202.8712 256.4925 256.4925 94258.773 94258.773 -982.11408 -982.11408 Loop time of 20.0905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.301 ns/day, 5.581 hours/ns, 49.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.871 | 19.871 | 19.871 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.77 Other | | 0.01904 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554632 ave 554632 max 554632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554632 Ave neighs/atom = 138.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178853964457, Press = 0.739044430085664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1190000 -9070.2874 -9070.2874 -9202.8712 -9202.8712 256.4925 256.4925 94258.773 94258.773 -982.11408 -982.11408 1191000 -9076.4995 -9076.4995 -9206.3166 -9206.3166 251.13992 251.13992 94331.885 94331.885 -262.39328 -262.39328 Loop time of 19.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.469 hours/ns, 50.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044451 | 0.044451 | 0.044451 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555174 ave 555174 max 555174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555174 Ave neighs/atom = 138.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17835898663, Press = 0.739344046511759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1191000 -9076.4995 -9076.4995 -9206.3166 -9206.3166 251.13992 251.13992 94331.885 94331.885 -262.39328 -262.39328 1192000 -9071.6995 -9071.6995 -9202.2697 -9202.2697 252.59686 252.59686 94210.188 94210.188 1188.5188 1188.5188 Loop time of 20.5137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.212 ns/day, 5.698 hours/ns, 48.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.276 | 20.276 | 20.276 | 0.0 | 98.84 Neigh | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.09 Comm | 0.04495 | 0.04495 | 0.04495 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.76 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555320 ave 555320 max 555320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555320 Ave neighs/atom = 138.83 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177207139497, Press = 0.738139102294013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1192000 -9071.6995 -9071.6995 -9202.2697 -9202.2697 252.59686 252.59686 94210.188 94210.188 1188.5188 1188.5188 1193000 -9079.3503 -9079.3503 -9206.7248 -9206.7248 246.41467 246.41467 94223.402 94223.402 859.29945 859.29945 Loop time of 20.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.062 | 20.062 | 20.062 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.76 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555518 ave 555518 max 555518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555518 Ave neighs/atom = 138.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176143152266, Press = 0.722062803364962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1193000 -9079.3503 -9079.3503 -9206.7248 -9206.7248 246.41467 246.41467 94223.402 94223.402 859.29945 859.29945 1194000 -9070.6801 -9070.6801 -9202.6248 -9202.6248 255.25604 255.25604 94296.253 94296.253 -2440.9262 -2440.9262 Loop time of 19.8018 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.500 hours/ns, 50.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.566 | 19.566 | 19.566 | 0.0 | 98.81 Neigh | 0.018331 | 0.018331 | 0.018331 | 0.0 | 0.09 Comm | 0.04494 | 0.04494 | 0.04494 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.77 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554880 ave 554880 max 554880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554880 Ave neighs/atom = 138.72 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175505833094, Press = 0.723648059044097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1194000 -9070.6801 -9070.6801 -9202.6248 -9202.6248 255.25604 255.25604 94296.253 94296.253 -2440.9262 -2440.9262 1195000 -9072.1335 -9072.1335 -9205.1824 -9205.1824 257.39221 257.39221 94332.679 94332.679 -263.53551 -263.53551 Loop time of 19.8066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.587 | 19.587 | 19.587 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15527 | 0.15527 | 0.15527 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554890 ave 554890 max 554890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554890 Ave neighs/atom = 138.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175692745849, Press = 0.718287601681786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1195000 -9072.1335 -9072.1335 -9205.1824 -9205.1824 257.39221 257.39221 94332.679 94332.679 -263.53551 -263.53551 1196000 -9074.7251 -9074.7251 -9205.9471 -9205.9471 253.85776 253.85776 94254.23 94254.23 900.41673 900.41673 Loop time of 20.3009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.08 | 20.08 | 20.08 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045252 | 0.045252 | 0.045252 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.77 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554808 ave 554808 max 554808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554808 Ave neighs/atom = 138.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177047866166, Press = 0.72817550431231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1196000 -9074.7251 -9074.7251 -9205.9471 -9205.9471 253.85776 253.85776 94254.23 94254.23 900.41673 900.41673 1197000 -9073.3783 -9073.3783 -9203.9792 -9203.9792 252.6564 252.6564 94382.635 94382.635 -328.32789 -328.32789 Loop time of 19.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044878 | 0.044878 | 0.044878 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.77 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555444 ave 555444 max 555444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555444 Ave neighs/atom = 138.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176367990234, Press = 0.727597757510731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1197000 -9073.3783 -9073.3783 -9203.9792 -9203.9792 252.6564 252.6564 94382.635 94382.635 -328.32789 -328.32789 1198000 -9077.1813 -9077.1813 -9205.5546 -9205.5546 248.34676 248.34676 94403.212 94403.212 -714.65673 -714.65673 Loop time of 20.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.284 ns/day, 5.602 hours/ns, 49.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.948 | 19.948 | 19.948 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.76 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554294 ave 554294 max 554294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554294 Ave neighs/atom = 138.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175015077561, Press = 0.750817860951344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1198000 -9077.1813 -9077.1813 -9205.5546 -9205.5546 248.34676 248.34676 94403.212 94403.212 -714.65673 -714.65673 1199000 -9074.757 -9074.757 -9205.7334 -9205.7334 253.38279 253.38279 94370.921 94370.921 774.55499 774.55499 Loop time of 20.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.396 | 20.396 | 20.396 | 0.0 | 98.78 Neigh | 0.031358 | 0.031358 | 0.031358 | 0.0 | 0.15 Comm | 0.045376 | 0.045376 | 0.045376 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 0.76 Other | | 0.01942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555056 ave 555056 max 555056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555056 Ave neighs/atom = 138.764 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17538125304, Press = 0.725095258925783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1199000 -9074.757 -9074.757 -9205.7334 -9205.7334 253.38279 253.38279 94370.921 94370.921 774.55499 774.55499 1200000 -9071.3357 -9071.3357 -9205.9447 -9205.9447 260.4102 260.4102 94302.717 94302.717 775.5386 775.5386 Loop time of 19.8774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.522 hours/ns, 50.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04467 | 0.04467 | 0.04467 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.77 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554578 ave 554578 max 554578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554578 Ave neighs/atom = 138.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176184286229, Press = 0.742270614175052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1200000 -9071.3357 -9071.3357 -9205.9447 -9205.9447 260.4102 260.4102 94302.717 94302.717 775.5386 775.5386 1201000 -9075.1392 -9075.1392 -9205.804 -9205.804 252.77989 252.77989 94284.43 94284.43 1574.4901 1574.4901 Loop time of 20.603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.382 | 20.382 | 20.382 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045446 | 0.045446 | 0.045446 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.76 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554974 ave 554974 max 554974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554974 Ave neighs/atom = 138.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176040464761, Press = 0.719073430690755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1201000 -9075.1392 -9075.1392 -9205.804 -9205.804 252.77989 252.77989 94284.43 94284.43 1574.4901 1574.4901 1202000 -9075.1353 -9075.1353 -9206.2122 -9206.2122 253.57712 253.57712 94349.307 94349.307 -2628.8318 -2628.8318 Loop time of 20.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.056 | 20.056 | 20.056 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555110 ave 555110 max 555110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555110 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175672013498, Press = 0.729493368652159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1202000 -9075.1353 -9075.1353 -9206.2122 -9206.2122 253.57712 253.57712 94349.307 94349.307 -2628.8318 -2628.8318 1203000 -9078.2564 -9078.2564 -9206.5275 -9206.5275 248.14918 248.14918 94261.635 94261.635 -1046.834 -1046.834 Loop time of 19.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.523 hours/ns, 50.297 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.664 | 19.664 | 19.664 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554644 ave 554644 max 554644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554644 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173902328387, Press = 0.723830453164312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1203000 -9078.2564 -9078.2564 -9206.5275 -9206.5275 248.14918 248.14918 94261.635 94261.635 -1046.834 -1046.834 1204000 -9075.2529 -9075.2529 -9206.7678 -9206.7678 254.42445 254.42445 94294.211 94294.211 975.96686 975.96686 Loop time of 19.98 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.745 | 19.745 | 19.745 | 0.0 | 98.82 Neigh | 0.018271 | 0.018271 | 0.018271 | 0.0 | 0.09 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555008 ave 555008 max 555008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555008 Ave neighs/atom = 138.752 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173372302017, Press = 0.726431965039382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1204000 -9075.2529 -9075.2529 -9206.7678 -9206.7678 254.42445 254.42445 94294.211 94294.211 975.96686 975.96686 1205000 -9075.8596 -9075.8596 -9206.1237 -9206.1237 252.00489 252.00489 94331.781 94331.781 -52.948937 -52.948937 Loop time of 19.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.358 ns/day, 5.508 hours/ns, 50.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.61 | 19.61 | 19.61 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044889 | 0.044889 | 0.044889 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555038 ave 555038 max 555038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555038 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172024128357, Press = 0.738814630331115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1205000 -9075.8596 -9075.8596 -9206.1237 -9206.1237 252.00489 252.00489 94331.781 94331.781 -52.948937 -52.948937 1206000 -9077.6637 -9077.6637 -9205.081 -9205.081 246.49737 246.49737 94301.352 94301.352 1161.9393 1161.9393 Loop time of 20.3559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.654 hours/ns, 49.126 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.136 | 20.136 | 20.136 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045103 | 0.045103 | 0.045103 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15485 | 0.15485 | 0.15485 | 0.0 | 0.76 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554744 ave 554744 max 554744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554744 Ave neighs/atom = 138.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171357001181, Press = 0.73668843284177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1206000 -9077.6637 -9077.6637 -9205.081 -9205.081 246.49737 246.49737 94301.352 94301.352 1161.9393 1161.9393 1207000 -9072.6811 -9072.6811 -9204.2162 -9204.2162 254.46359 254.46359 94341.377 94341.377 33.876475 33.876475 Loop time of 19.9987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044819 | 0.044819 | 0.044819 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554998 ave 554998 max 554998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554998 Ave neighs/atom = 138.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170485128684, Press = 0.713153036606722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1207000 -9072.6811 -9072.6811 -9204.2162 -9204.2162 254.46359 254.46359 94341.377 94341.377 33.876475 33.876475 1208000 -9076.1108 -9076.1108 -9206.9952 -9206.9952 253.20493 253.20493 94264.007 94264.007 534.4665 534.4665 Loop time of 20.0399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.311 ns/day, 5.567 hours/ns, 49.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.822 | 19.822 | 19.822 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.77 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554672 ave 554672 max 554672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554672 Ave neighs/atom = 138.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170588163921, Press = 0.746916685271364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1208000 -9076.1108 -9076.1108 -9206.9952 -9206.9952 253.20493 253.20493 94264.007 94264.007 534.4665 534.4665 1209000 -9076.3229 -9076.3229 -9206.0844 -9206.0844 251.03239 251.03239 94328.415 94328.415 -1200.7312 -1200.7312 Loop time of 20.339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.167 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0454 | 0.0454 | 0.0454 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.76 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555058 ave 555058 max 555058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555058 Ave neighs/atom = 138.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171752579425, Press = 0.706662401064679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1209000 -9076.3229 -9076.3229 -9206.0844 -9206.0844 251.03239 251.03239 94328.415 94328.415 -1200.7312 -1200.7312 1210000 -9074.4298 -9074.4298 -9206.7574 -9206.7574 255.99671 255.99671 94257.09 94257.09 -830.97337 -830.97337 Loop time of 20.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.241 ns/day, 5.659 hours/ns, 49.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.152 | 20.152 | 20.152 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045392 | 0.045392 | 0.045392 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15541 | 0.15541 | 0.15541 | 0.0 | 0.76 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554710 ave 554710 max 554710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554710 Ave neighs/atom = 138.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171738382914, Press = 0.710997206798037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1210000 -9074.4298 -9074.4298 -9206.7574 -9206.7574 255.99671 255.99671 94257.09 94257.09 -830.97337 -830.97337 1211000 -9075.8464 -9075.8464 -9205.3724 -9205.3724 250.57694 250.57694 94211.04 94211.04 1538.9373 1538.9373 Loop time of 19.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.301 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046779 | 0.046779 | 0.046779 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555536 ave 555536 max 555536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555536 Ave neighs/atom = 138.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171216188113, Press = 0.724387606904661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1211000 -9075.8464 -9075.8464 -9205.3724 -9205.3724 250.57694 250.57694 94211.04 94211.04 1538.9373 1538.9373 1212000 -9080.7616 -9080.7616 -9208.1134 -9208.1134 246.37084 246.37084 94332.958 94332.958 -1811.0822 -1811.0822 Loop time of 19.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.757 | 19.757 | 19.757 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04513 | 0.04513 | 0.04513 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.77 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555708 ave 555708 max 555708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555708 Ave neighs/atom = 138.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170619357772, Press = 0.705703533128962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1212000 -9080.7616 -9080.7616 -9208.1134 -9208.1134 246.37084 246.37084 94332.958 94332.958 -1811.0822 -1811.0822 1213000 -9071.3626 -9071.3626 -9201.704 -9201.704 252.15439 252.15439 94249.681 94249.681 -243.56865 -243.56865 Loop time of 20.2543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.035 | 20.035 | 20.035 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045241 | 0.045241 | 0.045241 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.76 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554634 ave 554634 max 554634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554634 Ave neighs/atom = 138.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169552749708, Press = 0.734424351129321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1213000 -9071.3626 -9071.3626 -9201.704 -9201.704 252.15439 252.15439 94249.681 94249.681 -243.56865 -243.56865 1214000 -9077.0275 -9077.0275 -9206.7408 -9206.7408 250.93932 250.93932 94223.836 94223.836 2431.8 2431.8 Loop time of 20.1454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555240 ave 555240 max 555240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555240 Ave neighs/atom = 138.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170283456811, Press = 0.724743668530405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1214000 -9077.0275 -9077.0275 -9206.7408 -9206.7408 250.93932 250.93932 94223.836 94223.836 2431.8 2431.8 1215000 -9070.0635 -9070.0635 -9202.4399 -9202.4399 256.09117 256.09117 94340.504 94340.504 -3578.7788 -3578.7788 Loop time of 19.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.335 ns/day, 5.536 hours/ns, 50.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044668 | 0.044668 | 0.044668 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15389 | 0.15389 | 0.15389 | 0.0 | 0.77 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555574 ave 555574 max 555574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555574 Ave neighs/atom = 138.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171317330155, Press = 0.705283791221195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1215000 -9070.0635 -9070.0635 -9202.4399 -9202.4399 256.09117 256.09117 94340.504 94340.504 -3578.7788 -3578.7788 1216000 -9075.4691 -9075.4691 -9207.4756 -9207.4756 255.37563 255.37563 94307.995 94307.995 1043.3548 1043.3548 Loop time of 19.968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045182 | 0.045182 | 0.045182 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554732 ave 554732 max 554732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554732 Ave neighs/atom = 138.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171924329883, Press = 0.734405499164296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1216000 -9075.4691 -9075.4691 -9207.4756 -9207.4756 255.37563 255.37563 94307.995 94307.995 1043.3548 1043.3548 1217000 -9076.5377 -9076.5377 -9206.4233 -9206.4233 251.27253 251.27253 94391.032 94391.032 -1489.8383 -1489.8383 Loop time of 19.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.611 | 19.611 | 19.611 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044797 | 0.044797 | 0.044797 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555166 ave 555166 max 555166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555166 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172511323101, Press = 0.692066437754977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1217000 -9076.5377 -9076.5377 -9206.4233 -9206.4233 251.27253 251.27253 94391.032 94391.032 -1489.8383 -1489.8383 1218000 -9075.1115 -9075.1115 -9204.9561 -9204.9561 251.19319 251.19319 94277.751 94277.751 593.42942 593.42942 Loop time of 20.2225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.272 ns/day, 5.617 hours/ns, 49.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.004 | 20.004 | 20.004 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044955 | 0.044955 | 0.044955 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.76 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554556 ave 554556 max 554556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554556 Ave neighs/atom = 138.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172443799043, Press = 0.703007902264212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1218000 -9075.1115 -9075.1115 -9204.9561 -9204.9561 251.19319 251.19319 94277.751 94277.751 593.42942 593.42942 1219000 -9071.9875 -9071.9875 -9203.1916 -9203.1916 253.82323 253.82323 94258.673 94258.673 -1317.7451 -1317.7451 Loop time of 20.118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.899 | 19.899 | 19.899 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.77 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555356 ave 555356 max 555356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555356 Ave neighs/atom = 138.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173894149562, Press = 0.694884405384833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1219000 -9071.9875 -9071.9875 -9203.1916 -9203.1916 253.82323 253.82323 94258.673 94258.673 -1317.7451 -1317.7451 1220000 -9072.535 -9072.535 -9205.8851 -9205.8851 257.97487 257.97487 94324.277 94324.277 1345.4061 1345.4061 Loop time of 20.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.813 | 19.813 | 19.813 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044912 | 0.044912 | 0.044912 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555334 ave 555334 max 555334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555334 Ave neighs/atom = 138.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174157243914, Press = 0.723291989408631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1220000 -9072.535 -9072.535 -9205.8851 -9205.8851 257.97487 257.97487 94324.277 94324.277 1345.4061 1345.4061 1221000 -9077.8121 -9077.8121 -9209.4078 -9209.4078 254.58081 254.58081 94309.698 94309.698 -2884.4206 -2884.4206 Loop time of 20.2274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.76 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555052 ave 555052 max 555052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555052 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173165280483, Press = 0.697934477573761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1221000 -9077.8121 -9077.8121 -9209.4078 -9209.4078 254.58081 254.58081 94309.698 94309.698 -2884.4206 -2884.4206 1222000 -9074.9686 -9074.9686 -9208.6036 -9208.6036 258.526 258.526 94326.098 94326.098 795.11552 795.11552 Loop time of 19.952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.734 | 19.734 | 19.734 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044715 | 0.044715 | 0.044715 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.77 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554782 ave 554782 max 554782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554782 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172561696941, Press = 0.695553570055583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1222000 -9074.9686 -9074.9686 -9208.6036 -9208.6036 258.526 258.526 94326.098 94326.098 795.11552 795.11552 1223000 -9076.6079 -9076.6079 -9205.8726 -9205.8726 250.07131 250.07131 94353.344 94353.344 806.63669 806.63669 Loop time of 19.9086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.77 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554700 ave 554700 max 554700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554700 Ave neighs/atom = 138.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172593502725, Press = 0.715756497842031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1223000 -9076.6079 -9076.6079 -9205.8726 -9205.8726 250.07131 250.07131 94353.344 94353.344 806.63669 806.63669 1224000 -9073.6844 -9073.6844 -9207.3875 -9207.3875 258.65781 258.65781 94326.147 94326.147 -43.928718 -43.928718 Loop time of 19.5855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.440 hours/ns, 51.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.356 | 19.356 | 19.356 | 0.0 | 98.83 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 0.07 Comm | 0.044272 | 0.044272 | 0.044272 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554764 ave 554764 max 554764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554764 Ave neighs/atom = 138.691 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173607867924, Press = 0.691738249217821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1224000 -9073.6844 -9073.6844 -9207.3875 -9207.3875 258.65781 258.65781 94326.147 94326.147 -43.928718 -43.928718 1225000 -9081.9943 -9081.9943 -9209.4568 -9209.4568 246.58488 246.58488 94370.707 94370.707 -119.19666 -119.19666 Loop time of 20.0994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.88 | 19.88 | 19.88 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04506 | 0.04506 | 0.04506 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.77 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555120 ave 555120 max 555120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555120 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173500463989, Press = 0.700950669678356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1225000 -9081.9943 -9081.9943 -9209.4568 -9209.4568 246.58488 246.58488 94370.707 94370.707 -119.19666 -119.19666 1226000 -9075.4466 -9075.4466 -9208.7755 -9208.7755 257.93376 257.93376 94307.662 94307.662 2396.6642 2396.6642 Loop time of 19.7366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.52 | 19.52 | 19.52 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044635 | 0.044635 | 0.044635 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15268 | 0.15268 | 0.15268 | 0.0 | 0.77 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554590 ave 554590 max 554590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554590 Ave neighs/atom = 138.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172322726217, Press = 0.71325146704148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1226000 -9075.4466 -9075.4466 -9208.7755 -9208.7755 257.93376 257.93376 94307.662 94307.662 2396.6642 2396.6642 1227000 -9081.218 -9081.218 -9211.0603 -9211.0603 251.18868 251.18868 94323.133 94323.133 -466.30903 -466.30903 Loop time of 20.1821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.963 | 19.963 | 19.963 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045264 | 0.045264 | 0.045264 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.77 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554990 ave 554990 max 554990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554990 Ave neighs/atom = 138.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171770743235, Press = 0.715677591487656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1227000 -9081.218 -9081.218 -9211.0603 -9211.0603 251.18868 251.18868 94323.133 94323.133 -466.30903 -466.30903 1228000 -9074.6169 -9074.6169 -9205.8789 -9205.8789 253.93524 253.93524 94387.392 94387.392 -2710.1901 -2710.1901 Loop time of 19.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.504 hours/ns, 50.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044471 | 0.044471 | 0.044471 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.77 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554896 ave 554896 max 554896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554896 Ave neighs/atom = 138.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171083241602, Press = 0.685627121322675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1228000 -9074.6169 -9074.6169 -9205.8789 -9205.8789 253.93524 253.93524 94387.392 94387.392 -2710.1901 -2710.1901 1229000 -9076.7158 -9076.7158 -9206.9807 -9206.9807 252.00642 252.00642 94356.651 94356.651 975.79449 975.79449 Loop time of 19.8164 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044413 | 0.044413 | 0.044413 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.77 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554556 ave 554556 max 554556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554556 Ave neighs/atom = 138.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169743435138, Press = 0.700456006611917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1229000 -9076.7158 -9076.7158 -9206.9807 -9206.9807 252.00642 252.00642 94356.651 94356.651 975.79449 975.79449 1230000 -9078.8017 -9078.8017 -9209.1684 -9209.1684 252.20316 252.20316 94407.447 94407.447 -2632.3456 -2632.3456 Loop time of 20.3862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.165 | 20.165 | 20.165 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045609 | 0.045609 | 0.045609 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.76 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554758 ave 554758 max 554758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554758 Ave neighs/atom = 138.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168182324616, Press = 0.692866227321251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1230000 -9078.8017 -9078.8017 -9209.1684 -9209.1684 252.20316 252.20316 94407.447 94407.447 -2632.3456 -2632.3456 1231000 -9079.3856 -9079.3856 -9207.9172 -9207.9172 248.65317 248.65317 94326.268 94326.268 1966.5528 1966.5528 Loop time of 20.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.722 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.894 | 19.894 | 19.894 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045222 | 0.045222 | 0.045222 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.76 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554506 ave 554506 max 554506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554506 Ave neighs/atom = 138.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168174938951, Press = 0.718838141916557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1231000 -9079.3856 -9079.3856 -9207.9172 -9207.9172 248.65317 248.65317 94326.268 94326.268 1966.5528 1966.5528 1232000 -9073.6891 -9073.6891 -9206.3669 -9206.3669 256.67425 256.67425 94411.422 94411.422 1108.4249 1108.4249 Loop time of 19.8333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.509 hours/ns, 50.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.616 | 19.616 | 19.616 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044703 | 0.044703 | 0.044703 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.77 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554826 ave 554826 max 554826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554826 Ave neighs/atom = 138.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167972548376, Press = 0.711960703937414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1232000 -9073.6891 -9073.6891 -9206.3669 -9206.3669 256.67425 256.67425 94411.422 94411.422 1108.4249 1108.4249 1233000 -9080.8059 -9080.8059 -9210.3649 -9210.3649 250.64067 250.64067 94364.01 94364.01 -217.16813 -217.16813 Loop time of 20.6135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.191 ns/day, 5.726 hours/ns, 48.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.392 | 20.392 | 20.392 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.76 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554550 ave 554550 max 554550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554550 Ave neighs/atom = 138.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167619256161, Press = 0.707145236955319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1233000 -9080.8059 -9080.8059 -9210.3649 -9210.3649 250.64067 250.64067 94364.01 94364.01 -217.16813 -217.16813 1234000 -9076.348 -9076.348 -9206.819 -9206.819 252.40509 252.40509 94432.512 94432.512 -2215.2023 -2215.2023 Loop time of 19.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.480 hours/ns, 50.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044707 | 0.044707 | 0.044707 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.77 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554502 ave 554502 max 554502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554502 Ave neighs/atom = 138.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.166961251728, Press = 0.700566694399115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1234000 -9076.348 -9076.348 -9206.819 -9206.819 252.40509 252.40509 94432.512 94432.512 -2215.2023 -2215.2023 1235000 -9078.5417 -9078.5417 -9206.7876 -9206.7876 248.10045 248.10045 94331.079 94331.079 1132.433 1132.433 Loop time of 20.2901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.258 ns/day, 5.636 hours/ns, 49.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.071 | 20.071 | 20.071 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044972 | 0.044972 | 0.044972 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 0.76 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554272 ave 554272 max 554272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554272 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167362042662, Press = 0.703050965967022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1235000 -9078.5417 -9078.5417 -9206.7876 -9206.7876 248.10045 248.10045 94331.079 94331.079 1132.433 1132.433 1236000 -9080.5304 -9080.5304 -9209.2772 -9209.2772 249.06946 249.06946 94365.774 94365.774 -519.90734 -519.90734 Loop time of 19.7407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.484 hours/ns, 50.657 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.524 | 19.524 | 19.524 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044794 | 0.044794 | 0.044794 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.77 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554434 ave 554434 max 554434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554434 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167333395869, Press = 0.720553923660352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1236000 -9080.5304 -9080.5304 -9209.2772 -9209.2772 249.06946 249.06946 94365.774 94365.774 -519.90734 -519.90734 1237000 -9076.298 -9076.298 -9208.1992 -9208.1992 255.17195 255.17195 94340.919 94340.919 630.1615 630.1615 Loop time of 19.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.77 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554600 ave 554600 max 554600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554600 Ave neighs/atom = 138.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167972103939, Press = 0.716553572813131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1237000 -9076.298 -9076.298 -9208.1992 -9208.1992 255.17195 255.17195 94340.919 94340.919 630.1615 630.1615 1238000 -9077.8794 -9077.8794 -9208.5014 -9208.5014 252.69714 252.69714 94406.587 94406.587 -1224.4611 -1224.4611 Loop time of 19.6346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554596 ave 554596 max 554596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554596 Ave neighs/atom = 138.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168216179059, Press = 0.696182972712157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1238000 -9077.8794 -9077.8794 -9208.5014 -9208.5014 252.69714 252.69714 94406.587 94406.587 -1224.4611 -1224.4611 1239000 -9076.558 -9076.558 -9208.0074 -9208.0074 254.29779 254.29779 94370.597 94370.597 1782.7487 1782.7487 Loop time of 20.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.4 | 20.4 | 20.4 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045647 | 0.045647 | 0.045647 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.76 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554408 ave 554408 max 554408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554408 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16813770391, Press = 0.698106460073941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1239000 -9076.558 -9076.558 -9208.0074 -9208.0074 254.29779 254.29779 94370.597 94370.597 1782.7487 1782.7487 1240000 -9072.9111 -9072.9111 -9207.6089 -9207.6089 260.58199 260.58199 94385.785 94385.785 41.653991 41.653991 Loop time of 19.8551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.638 | 19.638 | 19.638 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044508 | 0.044508 | 0.044508 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554570 ave 554570 max 554570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554570 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168489501899, Press = 0.68425245546086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1240000 -9072.9111 -9072.9111 -9207.6089 -9207.6089 260.58199 260.58199 94385.785 94385.785 41.653991 41.653991 1241000 -9077.9114 -9077.9114 -9209.3302 -9209.3302 254.2386 254.2386 94381.817 94381.817 -210.13455 -210.13455 Loop time of 19.7298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.513 | 19.513 | 19.513 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044503 | 0.044503 | 0.044503 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554446 ave 554446 max 554446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554446 Ave neighs/atom = 138.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169664066641, Press = 0.695232011836204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1241000 -9077.9114 -9077.9114 -9209.3302 -9209.3302 254.2386 254.2386 94381.817 94381.817 -210.13455 -210.13455 1242000 -9078.0046 -9078.0046 -9206.8697 -9206.8697 249.29828 249.29828 94328.136 94328.136 -1079.0455 -1079.0455 Loop time of 20.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.224 | 20.224 | 20.224 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045329 | 0.045329 | 0.045329 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15588 | 0.15588 | 0.15588 | 0.0 | 0.76 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554568 ave 554568 max 554568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554568 Ave neighs/atom = 138.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168877673755, Press = 0.706338205362849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1242000 -9078.0046 -9078.0046 -9206.8697 -9206.8697 249.29828 249.29828 94328.136 94328.136 -1079.0455 -1079.0455 1243000 -9077.3917 -9077.3917 -9205.9979 -9205.9979 248.79732 248.79732 94388.506 94388.506 559.72071 559.72071 Loop time of 19.9657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.327 ns/day, 5.546 hours/ns, 50.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044909 | 0.044909 | 0.044909 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.77 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554938 ave 554938 max 554938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554938 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168561679854, Press = 0.66895026729143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1243000 -9077.3917 -9077.3917 -9205.9979 -9205.9979 248.79732 248.79732 94388.506 94388.506 559.72071 559.72071 1244000 -9081.9252 -9081.9252 -9209.9864 -9209.9864 247.74295 247.74295 94264.169 94264.169 1889.0649 1889.0649 Loop time of 20.6393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045547 | 0.045547 | 0.045547 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.76 Other | | 0.01992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554414 ave 554414 max 554414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554414 Ave neighs/atom = 138.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167316386529, Press = 0.69254041249874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1244000 -9081.9252 -9081.9252 -9209.9864 -9209.9864 247.74295 247.74295 94264.169 94264.169 1889.0649 1889.0649 1245000 -9074.0564 -9074.0564 -9205.6169 -9205.6169 254.51268 254.51268 94385.359 94385.359 -442.33016 -442.33016 Loop time of 19.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.272 | 19.272 | 19.272 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044201 | 0.044201 | 0.044201 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.78 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555334 ave 555334 max 555334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555334 Ave neighs/atom = 138.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167123567988, Press = 0.69091559065456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1245000 -9074.0564 -9074.0564 -9205.6169 -9205.6169 254.51268 254.51268 94385.359 94385.359 -442.33016 -442.33016 1246000 -9079.4001 -9079.4001 -9210.7318 -9210.7318 254.06995 254.06995 94389.933 94389.933 450.8967 450.8967 Loop time of 18.5392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.329 | 18.329 | 18.329 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043047 | 0.043047 | 0.043047 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.80 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554574 ave 554574 max 554574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554574 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.166592754376, Press = 0.68925300502933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1246000 -9079.4001 -9079.4001 -9210.7318 -9210.7318 254.06995 254.06995 94389.933 94389.933 450.8967 450.8967 1247000 -9077.6548 -9077.6548 -9208.8283 -9208.8283 253.76402 253.76402 94378.227 94378.227 174.73178 174.73178 Loop time of 18.157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.95 | 17.95 | 17.95 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.81 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554590 ave 554590 max 554590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554590 Ave neighs/atom = 138.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165614472708, Press = 0.678898379063631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1247000 -9077.6548 -9077.6548 -9208.8283 -9208.8283 253.76402 253.76402 94378.227 94378.227 174.73178 174.73178 1248000 -9074.6571 -9074.6571 -9205.5766 -9205.5766 253.27269 253.27269 94382.002 94382.002 909.72621 909.72621 Loop time of 20.2848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.065 | 20.065 | 20.065 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045614 | 0.045614 | 0.045614 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.76 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554548 ave 554548 max 554548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554548 Ave neighs/atom = 138.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164858505298, Press = 0.688412441044622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1248000 -9074.6571 -9074.6571 -9205.5766 -9205.5766 253.27269 253.27269 94382.002 94382.002 909.72621 909.72621 1249000 -9074.7513 -9074.7513 -9205.7956 -9205.7956 253.514 253.514 94316.238 94316.238 2272.1998 2272.1998 Loop time of 19.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.418 | 19.418 | 19.418 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044338 | 0.044338 | 0.044338 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554808 ave 554808 max 554808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554808 Ave neighs/atom = 138.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164925347199, Press = 0.693222960336762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1249000 -9074.7513 -9074.7513 -9205.7956 -9205.7956 253.514 253.514 94316.238 94316.238 2272.1998 2272.1998 1250000 -9077.7017 -9077.7017 -9208.9171 -9208.9171 253.84525 253.84525 94352.276 94352.276 -1406.7003 -1406.7003 Loop time of 19.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043791 | 0.043791 | 0.043791 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554838 ave 554838 max 554838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554838 Ave neighs/atom = 138.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165099813573, Press = 0.700017411881811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1250000 -9077.7017 -9077.7017 -9208.9171 -9208.9171 253.84525 253.84525 94352.276 94352.276 -1406.7003 -1406.7003 1251000 -9077.4172 -9077.4172 -9209.9856 -9209.9856 256.46267 256.46267 94277.859 94277.859 -1654.8832 -1654.8832 Loop time of 19.112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043883 | 0.043883 | 0.043883 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555012 ave 555012 max 555012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555012 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.166556033505, Press = 0.686299198496158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1251000 -9077.4172 -9077.4172 -9209.9856 -9209.9856 256.46267 256.46267 94277.859 94277.859 -1654.8832 -1654.8832 1252000 -9077.9683 -9077.9683 -9210.0714 -9210.0714 255.56235 255.56235 94350.467 94350.467 -544.85541 -544.85541 Loop time of 18.7602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.211 hours/ns, 53.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.548 | 18.548 | 18.548 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043372 | 0.043372 | 0.043372 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.80 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555282 ave 555282 max 555282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555282 Ave neighs/atom = 138.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167014378753, Press = 0.674413976411154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1252000 -9077.9683 -9077.9683 -9210.0714 -9210.0714 255.56235 255.56235 94350.467 94350.467 -544.85541 -544.85541 1253000 -9079.6708 -9079.6708 -9208.7273 -9208.7273 249.66855 249.66855 94377.51 94377.51 -380.25625 -380.25625 Loop time of 18.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554634 ave 554634 max 554634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554634 Ave neighs/atom = 138.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167223727116, Press = 0.690916143346427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1253000 -9079.6708 -9079.6708 -9208.7273 -9208.7273 249.66855 249.66855 94377.51 94377.51 -380.25625 -380.25625 1254000 -9073.6514 -9073.6514 -9207.0155 -9207.0155 258.00194 258.00194 94405.042 94405.042 -1481.4118 -1481.4118 Loop time of 18.453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.243 | 18.243 | 18.243 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043271 | 0.043271 | 0.043271 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554720 ave 554720 max 554720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554720 Ave neighs/atom = 138.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167631051057, Press = 0.671532031418161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1254000 -9073.6514 -9073.6514 -9207.0155 -9207.0155 258.00194 258.00194 94405.042 94405.042 -1481.4118 -1481.4118 1255000 -9076.8364 -9076.8364 -9205.9821 -9205.9821 249.84105 249.84105 94408.421 94408.421 884.21567 884.21567 Loop time of 18.7194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043535 | 0.043535 | 0.043535 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554388 ave 554388 max 554388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554388 Ave neighs/atom = 138.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169379985308, Press = 0.684687882875301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1255000 -9076.8364 -9076.8364 -9205.9821 -9205.9821 249.84105 249.84105 94408.421 94408.421 884.21567 884.21567 1256000 -9079.9117 -9079.9117 -9212.8581 -9212.8581 257.19384 257.19384 94476.652 94476.652 2455.8093 2455.8093 Loop time of 18.5515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 98.76 Neigh | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.10 Comm | 0.043292 | 0.043292 | 0.043292 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554332 ave 554332 max 554332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554332 Ave neighs/atom = 138.583 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16958666865, Press = 0.684864020406015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1256000 -9079.9117 -9079.9117 -9212.8581 -9212.8581 257.19384 257.19384 94476.652 94476.652 2455.8093 2455.8093 1257000 -9079.5563 -9079.5563 -9209.724 -9209.724 251.8183 251.8183 94458.185 94458.185 483.51191 483.51191 Loop time of 18.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.125 | 18.125 | 18.125 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554004 ave 554004 max 554004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554004 Ave neighs/atom = 138.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170434316306, Press = 0.666598795436242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1257000 -9079.5563 -9079.5563 -9209.724 -9209.724 251.8183 251.8183 94458.185 94458.185 483.51191 483.51191 1258000 -9079.9483 -9079.9483 -9210.7615 -9210.7615 253.06691 253.06691 94460.908 94460.908 -2395.9228 -2395.9228 Loop time of 18.5514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.80 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553952 ave 553952 max 553952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553952 Ave neighs/atom = 138.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170904320918, Press = 0.665823645535495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1258000 -9079.9483 -9079.9483 -9210.7615 -9210.7615 253.06691 253.06691 94460.908 94460.908 -2395.9228 -2395.9228 1259000 -9079.7828 -9079.7828 -9210.3738 -9210.3738 252.63728 252.63728 94454.919 94454.919 -765.12768 -765.12768 Loop time of 19.5751 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.438 hours/ns, 51.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.36 | 19.36 | 19.36 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044174 | 0.044174 | 0.044174 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554146 ave 554146 max 554146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554146 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172169661344, Press = 0.668523651397343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1259000 -9079.7828 -9079.7828 -9210.3738 -9210.3738 252.63728 252.63728 94454.919 94454.919 -765.12768 -765.12768 1260000 -9077.8485 -9077.8485 -9207.5692 -9207.5692 250.95343 250.95343 94469.516 94469.516 -603.18814 -603.18814 Loop time of 18.676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043287 | 0.043287 | 0.043287 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554084 ave 554084 max 554084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554084 Ave neighs/atom = 138.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172484820779, Press = 0.678165047073838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1260000 -9077.8485 -9077.8485 -9207.5692 -9207.5692 250.95343 250.95343 94469.516 94469.516 -603.18814 -603.18814 1261000 -9086.5917 -9086.5917 -9215.3215 -9215.3215 249.03662 249.03662 94461.429 94461.429 110.46765 110.46765 Loop time of 19.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.837 | 18.837 | 18.837 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043922 | 0.043922 | 0.043922 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554188 ave 554188 max 554188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554188 Ave neighs/atom = 138.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171457719172, Press = 0.666208138040269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1261000 -9086.5917 -9086.5917 -9215.3215 -9215.3215 249.03662 249.03662 94461.429 94461.429 110.46765 110.46765 1262000 -9078.9149 -9078.9149 -9209.4576 -9209.4576 252.54384 252.54384 94358.601 94358.601 52.860627 52.860627 Loop time of 18.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.280 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.213 | 18.213 | 18.213 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.80 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554258 ave 554258 max 554258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554258 Ave neighs/atom = 138.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171321448074, Press = 0.675345489659613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1262000 -9078.9149 -9078.9149 -9209.4576 -9209.4576 252.54384 252.54384 94358.601 94358.601 52.860627 52.860627 1263000 -9078.8595 -9078.8595 -9212.1245 -9212.1245 257.81014 257.81014 94429.621 94429.621 -242.20887 -242.20887 Loop time of 18.7936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.220 hours/ns, 53.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.582 | 18.582 | 18.582 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043125 | 0.043125 | 0.043125 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.80 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554520 ave 554520 max 554520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554520 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170609682533, Press = 0.666786333023153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1263000 -9078.8595 -9078.8595 -9212.1245 -9212.1245 257.81014 257.81014 94429.621 94429.621 -242.20887 -242.20887 1264000 -9079.7146 -9079.7146 -9209.4865 -9209.4865 251.0526 251.0526 94381.378 94381.378 4022.4195 4022.4195 Loop time of 19.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.78 | 19.78 | 19.78 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044792 | 0.044792 | 0.044792 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.77 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554272 ave 554272 max 554272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554272 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171015099958, Press = 0.673501238273001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1264000 -9079.7146 -9079.7146 -9209.4865 -9209.4865 251.0526 251.0526 94381.378 94381.378 4022.4195 4022.4195 1265000 -9082.0245 -9082.0245 -9212.583 -9212.583 252.57437 252.57437 94508.592 94508.592 -2236.4029 -2236.4029 Loop time of 19.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.872 | 18.872 | 18.872 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043779 | 0.043779 | 0.043779 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.79 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554512 ave 554512 max 554512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554512 Ave neighs/atom = 138.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172065395397, Press = 0.661416850967561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1265000 -9082.0245 -9082.0245 -9212.583 -9212.583 252.57437 252.57437 94508.592 94508.592 -2236.4029 -2236.4029 1266000 -9083.9892 -9083.9892 -9212.8935 -9212.8935 249.37422 249.37422 94405.38 94405.38 -3734.9334 -3734.9334 Loop time of 18.3883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.166 | 18.166 | 18.166 | 0.0 | 98.79 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 0.07 Comm | 0.042739 | 0.042739 | 0.042739 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.81 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553808 ave 553808 max 553808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553808 Ave neighs/atom = 138.452 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17174461392, Press = 0.644684140637378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1266000 -9083.9892 -9083.9892 -9212.8935 -9212.8935 249.37422 249.37422 94405.38 94405.38 -3734.9334 -3734.9334 1267000 -9081.5019 -9081.5019 -9210.0771 -9210.0771 248.73736 248.73736 94450.468 94450.468 1022.9551 1022.9551 Loop time of 20.1472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.596 hours/ns, 49.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.77 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554166 ave 554166 max 554166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554166 Ave neighs/atom = 138.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171297057638, Press = 0.659878141662777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1267000 -9081.5019 -9081.5019 -9210.0771 -9210.0771 248.73736 248.73736 94450.468 94450.468 1022.9551 1022.9551 1268000 -9079.9793 -9079.9793 -9211.1132 -9211.1132 253.68733 253.68733 94468.331 94468.331 710.38464 710.38464 Loop time of 19.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043905 | 0.043905 | 0.043905 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554236 ave 554236 max 554236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554236 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171092025821, Press = 0.66349426623087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1268000 -9079.9793 -9079.9793 -9211.1132 -9211.1132 253.68733 253.68733 94468.331 94468.331 710.38464 710.38464 1269000 -9085.2198 -9085.2198 -9213.172 -9213.172 247.53213 247.53213 94341.317 94341.317 -483.07139 -483.07139 Loop time of 18.623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.173 hours/ns, 53.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.412 | 18.412 | 18.412 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043613 | 0.043613 | 0.043613 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554014 ave 554014 max 554014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554014 Ave neighs/atom = 138.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170071923489, Press = 0.663440130441562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1269000 -9085.2198 -9085.2198 -9213.172 -9213.172 247.53213 247.53213 94341.317 94341.317 -483.07139 -483.07139 1270000 -9081.7343 -9081.7343 -9212.1533 -9212.1533 252.30447 252.30447 94447.236 94447.236 1941.136 1941.136 Loop time of 18.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.627 | 18.627 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043507 | 0.043507 | 0.043507 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554756 ave 554756 max 554756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554756 Ave neighs/atom = 138.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17019418442, Press = 0.668035543624556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1270000 -9081.7343 -9081.7343 -9212.1533 -9212.1533 252.30447 252.30447 94447.236 94447.236 1941.136 1941.136 1271000 -9081.3696 -9081.3696 -9210.5966 -9210.5966 249.99854 249.99854 94482.325 94482.325 71.402528 71.402528 Loop time of 17.7939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.856 ns/day, 4.943 hours/ns, 56.199 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04223 | 0.04223 | 0.04223 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.82 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554058 ave 554058 max 554058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554058 Ave neighs/atom = 138.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170223180021, Press = 0.64663893366019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1271000 -9081.3696 -9081.3696 -9210.5966 -9210.5966 249.99854 249.99854 94482.325 94482.325 71.402528 71.402528 1272000 -9080.4382 -9080.4382 -9212.8293 -9212.8293 256.11963 256.11963 94495.379 94495.379 -305.76792 -305.76792 Loop time of 18.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.053 hours/ns, 54.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042705 | 0.042705 | 0.042705 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553892 ave 553892 max 553892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553892 Ave neighs/atom = 138.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17123349569, Press = 0.630029834660729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1272000 -9080.4382 -9080.4382 -9212.8293 -9212.8293 256.11963 256.11963 94495.379 94495.379 -305.76792 -305.76792 1273000 -9077.4276 -9077.4276 -9210.985 -9210.985 258.3759 258.3759 94439.489 94439.489 3106.9189 3106.9189 Loop time of 18.903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.902 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.69 | 18.69 | 18.69 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553876 ave 553876 max 553876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553876 Ave neighs/atom = 138.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1719116666, Press = 0.662648815876271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1273000 -9077.4276 -9077.4276 -9210.985 -9210.985 258.3759 258.3759 94439.489 94439.489 3106.9189 3106.9189 1274000 -9082.3633 -9082.3633 -9212.8769 -9212.8769 252.48743 252.48743 94508.158 94508.158 -64.539488 -64.539488 Loop time of 18.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.851 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043321 | 0.043321 | 0.043321 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554248 ave 554248 max 554248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554248 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172420810989, Press = 0.652616138281844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1274000 -9082.3633 -9082.3633 -9212.8769 -9212.8769 252.48743 252.48743 94508.158 94508.158 -64.539488 -64.539488 1275000 -9079.8394 -9079.8394 -9210.906 -9210.906 253.55707 253.55707 94429.279 94429.279 -611.07741 -611.07741 Loop time of 19.4224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.395 hours/ns, 51.487 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.208 | 19.208 | 19.208 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043853 | 0.043853 | 0.043853 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553892 ave 553892 max 553892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553892 Ave neighs/atom = 138.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171777091379, Press = 0.663245904746498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1275000 -9079.8394 -9079.8394 -9210.906 -9210.906 253.55707 253.55707 94429.279 94429.279 -611.07741 -611.07741 1276000 -9078.0675 -9078.0675 -9208.8351 -9208.8351 252.97881 252.97881 94416.169 94416.169 -952.95346 -952.95346 Loop time of 18.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043166 | 0.043166 | 0.043166 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554144 ave 554144 max 554144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554144 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171818412773, Press = 0.652938529147269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1276000 -9078.0675 -9078.0675 -9208.8351 -9208.8351 252.97881 252.97881 94416.169 94416.169 -952.95346 -952.95346 1277000 -9078.9255 -9078.9255 -9212.3603 -9212.3603 258.13879 258.13879 94445.532 94445.532 -2876.801 -2876.801 Loop time of 18.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.334 | 18.334 | 18.334 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04321 | 0.04321 | 0.04321 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554456 ave 554456 max 554456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554456 Ave neighs/atom = 138.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171323778906, Press = 0.6510959260904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1277000 -9078.9255 -9078.9255 -9212.3603 -9212.3603 258.13879 258.13879 94445.532 94445.532 -2876.801 -2876.801 1278000 -9084.9687 -9084.9687 -9214.8358 -9214.8358 251.23673 251.23673 94454.756 94454.756 -226.54975 -226.54975 Loop time of 19.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.938 | 18.938 | 18.938 | 0.0 | 98.82 Neigh | 0.01328 | 0.01328 | 0.01328 | 0.0 | 0.07 Comm | 0.044056 | 0.044056 | 0.044056 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554280 ave 554280 max 554280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554280 Ave neighs/atom = 138.57 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170260878904, Press = 0.660808407115246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1278000 -9084.9687 -9084.9687 -9214.8358 -9214.8358 251.23673 251.23673 94454.756 94454.756 -226.54975 -226.54975 1279000 -9081.6456 -9081.6456 -9213.9383 -9213.9383 255.92932 255.92932 94484.856 94484.856 141.51743 141.51743 Loop time of 18.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.551 | 18.551 | 18.551 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043691 | 0.043691 | 0.043691 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.79 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554174 ave 554174 max 554174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554174 Ave neighs/atom = 138.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168971113237, Press = 0.657784165431766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1279000 -9081.6456 -9081.6456 -9213.9383 -9213.9383 255.92932 255.92932 94484.856 94484.856 141.51743 141.51743 1280000 -9083.2652 -9083.2652 -9213.6628 -9213.6628 252.26293 252.26293 94431.508 94431.508 836.09741 836.09741 Loop time of 18.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.052 hours/ns, 54.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042574 | 0.042574 | 0.042574 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.81 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553938 ave 553938 max 553938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553938 Ave neighs/atom = 138.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168596948175, Press = 0.656794307761819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1280000 -9083.2652 -9083.2652 -9213.6628 -9213.6628 252.26293 252.26293 94431.508 94431.508 836.09741 836.09741 1281000 -9079.2288 -9079.2288 -9211.9573 -9211.9573 256.77227 256.77227 94443.224 94443.224 1677.0776 1677.0776 Loop time of 19.9245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.707 | 19.707 | 19.707 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044883 | 0.044883 | 0.044883 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554264 ave 554264 max 554264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554264 Ave neighs/atom = 138.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16722358462, Press = 0.658578362648257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1281000 -9079.2288 -9079.2288 -9211.9573 -9211.9573 256.77227 256.77227 94443.224 94443.224 1677.0776 1677.0776 1282000 -9082.6473 -9082.6473 -9214.5856 -9214.5856 255.2436 255.2436 94654.953 94654.953 -887.81762 -887.81762 Loop time of 18.822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.228 hours/ns, 53.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.591 | 18.591 | 18.591 | 0.0 | 98.77 Neigh | 0.018869 | 0.018869 | 0.018869 | 0.0 | 0.10 Comm | 0.043484 | 0.043484 | 0.043484 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553872 ave 553872 max 553872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553872 Ave neighs/atom = 138.468 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167189880073, Press = 0.644523022180209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1282000 -9082.6473 -9082.6473 -9214.5856 -9214.5856 255.2436 255.2436 94654.953 94654.953 -887.81762 -887.81762 1283000 -9081.8638 -9081.8638 -9211.0334 -9211.0334 249.88749 249.88749 94557.29 94557.29 1384.1117 1384.1117 Loop time of 19.5455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.429 hours/ns, 51.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.329 | 19.329 | 19.329 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.78 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553014 ave 553014 max 553014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553014 Ave neighs/atom = 138.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168357998936, Press = 0.661399809979527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1283000 -9081.8638 -9081.8638 -9211.0334 -9211.0334 249.88749 249.88749 94557.29 94557.29 1384.1117 1384.1117 1284000 -9079.75 -9079.75 -9211.159 -9211.159 254.21967 254.21967 94444.709 94444.709 3067.9161 3067.9161 Loop time of 18.3633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.155 | 18.155 | 18.155 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04276 | 0.04276 | 0.04276 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.80 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553534 ave 553534 max 553534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553534 Ave neighs/atom = 138.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168811621763, Press = 0.644248388328283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1284000 -9079.75 -9079.75 -9211.159 -9211.159 254.21967 254.21967 94444.709 94444.709 3067.9161 3067.9161 1285000 -9082.0817 -9082.0817 -9213.7714 -9213.7714 254.76267 254.76267 94611.56 94611.56 -504.67847 -504.67847 Loop time of 19.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.522 | 19.522 | 19.522 | 0.0 | 98.84 Neigh | 0.013662 | 0.013662 | 0.013662 | 0.0 | 0.07 Comm | 0.044396 | 0.044396 | 0.044396 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.77 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553314 ave 553314 max 553314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553314 Ave neighs/atom = 138.328 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168701523441, Press = 0.636651994839143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1285000 -9082.0817 -9082.0817 -9213.7714 -9213.7714 254.76267 254.76267 94611.56 94611.56 -504.67847 -504.67847 1286000 -9084.4333 -9084.4333 -9214.7869 -9214.7869 252.1778 252.1778 94535.007 94535.007 1656.6571 1656.6571 Loop time of 17.9502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.813 ns/day, 4.986 hours/ns, 55.710 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.743 | 17.743 | 17.743 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042867 | 0.042867 | 0.042867 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14637 | 0.14637 | 0.14637 | 0.0 | 0.82 Other | | 0.01806 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553572 ave 553572 max 553572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553572 Ave neighs/atom = 138.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169013511423, Press = 0.66112592717682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1286000 -9084.4333 -9084.4333 -9214.7869 -9214.7869 252.1778 252.1778 94535.007 94535.007 1656.6571 1656.6571 1287000 -9082.3858 -9082.3858 -9214.2515 -9214.2515 255.10318 255.10318 94537.585 94537.585 1293.9276 1293.9276 Loop time of 19.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.953 | 18.953 | 18.953 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043746 | 0.043746 | 0.043746 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553584 ave 553584 max 553584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553584 Ave neighs/atom = 138.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167890889531, Press = 0.654467445961794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1287000 -9082.3858 -9082.3858 -9214.2515 -9214.2515 255.10318 255.10318 94537.585 94537.585 1293.9276 1293.9276 1288000 -9086.9697 -9086.9697 -9214.6769 -9214.6769 247.05826 247.05826 94536.067 94536.067 -788.51515 -788.51515 Loop time of 19.2662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.052 | 19.052 | 19.052 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554038 ave 554038 max 554038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554038 Ave neighs/atom = 138.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167139765241, Press = 0.660119936878833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1288000 -9086.9697 -9086.9697 -9214.6769 -9214.6769 247.05826 247.05826 94536.067 94536.067 -788.51515 -788.51515 1289000 -9082.2391 -9082.2391 -9216.3816 -9216.3816 259.50795 259.50795 94590.427 94590.427 -1156.4274 -1156.4274 Loop time of 18.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.678 | 18.678 | 18.678 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.79 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554046 ave 554046 max 554046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554046 Ave neighs/atom = 138.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.166881456622, Press = 0.63943524496086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1289000 -9082.2391 -9082.2391 -9216.3816 -9216.3816 259.50795 259.50795 94590.427 94590.427 -1156.4274 -1156.4274 1290000 -9085.3622 -9085.3622 -9216.5994 -9216.5994 253.88721 253.88721 94594.721 94594.721 -936.58333 -936.58333 Loop time of 18.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.597 | 18.597 | 18.597 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 0.23 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553226 ave 553226 max 553226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553226 Ave neighs/atom = 138.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165741981391, Press = 0.662395488212911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1290000 -9085.3622 -9085.3622 -9216.5994 -9216.5994 253.88721 253.88721 94594.721 94594.721 -936.58333 -936.58333 1291000 -9081.7387 -9081.7387 -9212.4316 -9212.4316 252.83444 252.83444 94444.161 94444.161 1589.1082 1589.1082 Loop time of 18.6491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043291 | 0.043291 | 0.043291 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553494 ave 553494 max 553494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553494 Ave neighs/atom = 138.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164986645399, Press = 0.644595890417911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1291000 -9081.7387 -9081.7387 -9212.4316 -9212.4316 252.83444 252.83444 94444.161 94444.161 1589.1082 1589.1082 1292000 -9084.8466 -9084.8466 -9214.8833 -9214.8833 251.56481 251.56481 94530.335 94530.335 1542.4049 1542.4049 Loop time of 18.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.949 | 17.949 | 17.949 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042627 | 0.042627 | 0.042627 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.81 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554410 ave 554410 max 554410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554410 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164815315044, Press = 0.65072604980182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1292000 -9084.8466 -9084.8466 -9214.8833 -9214.8833 251.56481 251.56481 94530.335 94530.335 1542.4049 1542.4049 1293000 -9085.8097 -9085.8097 -9215.2647 -9215.2647 250.43937 250.43937 94514.614 94514.614 -2685.163 -2685.163 Loop time of 19.227 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.013 | 19.013 | 19.013 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04383 | 0.04383 | 0.04383 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553748 ave 553748 max 553748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553748 Ave neighs/atom = 138.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165809584726, Press = 0.65135281893529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1293000 -9085.8097 -9085.8097 -9215.2647 -9215.2647 250.43937 250.43937 94514.614 94514.614 -2685.163 -2685.163 1294000 -9083.427 -9083.427 -9212.6596 -9212.6596 250.00913 250.00913 94478.106 94478.106 -77.346258 -77.346258 Loop time of 19.2303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043729 | 0.043729 | 0.043729 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.79 Other | | 0.02039 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554104 ave 554104 max 554104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554104 Ave neighs/atom = 138.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165516287678, Press = 0.643358426237313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1294000 -9083.427 -9083.427 -9212.6596 -9212.6596 250.00913 250.00913 94478.106 94478.106 -77.346258 -77.346258 1295000 -9086.5264 -9086.5264 -9216.1575 -9216.1575 250.78025 250.78025 94537.136 94537.136 -1865.7711 -1865.7711 Loop time of 18.775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.262 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.563 | 18.563 | 18.563 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043477 | 0.043477 | 0.043477 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554326 ave 554326 max 554326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554326 Ave neighs/atom = 138.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164190487782, Press = 0.641396068008811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1295000 -9086.5264 -9086.5264 -9216.1575 -9216.1575 250.78025 250.78025 94537.136 94537.136 -1865.7711 -1865.7711 1296000 -9086.2904 -9086.2904 -9214.9203 -9214.9203 248.84308 248.84308 94464.699 94464.699 558.32815 558.32815 Loop time of 19.6169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.4 | 19.4 | 19.4 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045237 | 0.045237 | 0.045237 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553514 ave 553514 max 553514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553514 Ave neighs/atom = 138.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16434236236, Press = 0.657429442928826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1296000 -9086.2904 -9086.2904 -9214.9203 -9214.9203 248.84308 248.84308 94464.699 94464.699 558.32815 558.32815 1297000 -9082.0262 -9082.0262 -9213.9715 -9213.9715 255.25723 255.25723 94618.19 94618.19 -1320.3163 -1320.3163 Loop time of 19.1589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.946 | 18.946 | 18.946 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043896 | 0.043896 | 0.043896 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.78 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554018 ave 554018 max 554018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554018 Ave neighs/atom = 138.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165122714763, Press = 0.647393864503682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1297000 -9082.0262 -9082.0262 -9213.9715 -9213.9715 255.25723 255.25723 94618.19 94618.19 -1320.3163 -1320.3163 1298000 -9081.0603 -9081.0603 -9215.3021 -9215.3021 259.69983 259.69983 94566.187 94566.187 -1706.6443 -1706.6443 Loop time of 19.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.304 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553104 ave 553104 max 553104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553104 Ave neighs/atom = 138.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165316385636, Press = 0.625194967374249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1298000 -9081.0603 -9081.0603 -9215.3021 -9215.3021 259.69983 259.69983 94566.187 94566.187 -1706.6443 -1706.6443 1299000 -9088.4685 -9088.4685 -9218.3491 -9218.3491 251.26294 251.26294 94613.908 94613.908 -1423.5718 -1423.5718 Loop time of 18.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.751 | 18.751 | 18.751 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04388 | 0.04388 | 0.04388 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553440 ave 553440 max 553440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553440 Ave neighs/atom = 138.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164717265208, Press = 0.641390730864951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1299000 -9088.4685 -9088.4685 -9218.3491 -9218.3491 251.26294 251.26294 94613.908 94613.908 -1423.5718 -1423.5718 1300000 -9083.1195 -9083.1195 -9215.2844 -9215.2844 255.68206 255.68206 94604.775 94604.775 -2925.1409 -2925.1409 Loop time of 18.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.071 | 18.071 | 18.071 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043116 | 0.043116 | 0.043116 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553194 ave 553194 max 553194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553194 Ave neighs/atom = 138.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164030892895, Press = 0.645352123032856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1300000 -9083.1195 -9083.1195 -9215.2844 -9215.2844 255.68206 255.68206 94604.775 94604.775 -2925.1409 -2925.1409 1301000 -9083.0813 -9083.0813 -9214.932 -9214.932 255.07422 255.07422 94648.525 94648.525 738.49807 738.49807 Loop time of 19.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04431 | 0.04431 | 0.04431 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553392 ave 553392 max 553392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553392 Ave neighs/atom = 138.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.163551761048, Press = 0.658431547861845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1301000 -9083.0813 -9083.0813 -9214.932 -9214.932 255.07422 255.07422 94648.525 94648.525 738.49807 738.49807 1302000 -9081.1383 -9081.1383 -9211.6825 -9211.6825 252.54659 252.54659 94574.963 94574.963 13.871922 13.871922 Loop time of 19.097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.883 | 18.883 | 18.883 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043499 | 0.043499 | 0.043499 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552938 ave 552938 max 552938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552938 Ave neighs/atom = 138.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164497329419, Press = 0.632028957040355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1302000 -9081.1383 -9081.1383 -9211.6825 -9211.6825 252.54659 252.54659 94574.963 94574.963 13.871922 13.871922 1303000 -9082.7002 -9082.7002 -9214.1692 -9214.1692 254.3356 254.3356 94611.144 94611.144 -1131.3441 -1131.3441 Loop time of 19.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.852 | 18.852 | 18.852 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553582 ave 553582 max 553582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553582 Ave neighs/atom = 138.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.163816984725, Press = 0.646451977937651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1303000 -9082.7002 -9082.7002 -9214.1692 -9214.1692 254.3356 254.3356 94611.144 94611.144 -1131.3441 -1131.3441 1304000 -9085.5527 -9085.5527 -9218.0864 -9218.0864 256.39546 256.39546 94642.3 94642.3 -613.25186 -613.25186 Loop time of 17.9773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.771 | 17.771 | 17.771 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042289 | 0.042289 | 0.042289 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.81 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553260 ave 553260 max 553260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553260 Ave neighs/atom = 138.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.163140373198, Press = 0.644567613160398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1304000 -9085.5527 -9085.5527 -9218.0864 -9218.0864 256.39546 256.39546 94642.3 94642.3 -613.25186 -613.25186 1305000 -9084.5675 -9084.5675 -9213.5999 -9213.5999 249.62182 249.62182 94498.636 94498.636 2054.5359 2054.5359 Loop time of 19.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.706 | 19.706 | 19.706 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044784 | 0.044784 | 0.044784 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.77 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553138 ave 553138 max 553138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553138 Ave neighs/atom = 138.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.163176527558, Press = 0.640903131253259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1305000 -9084.5675 -9084.5675 -9213.5999 -9213.5999 249.62182 249.62182 94498.636 94498.636 2054.5359 2054.5359 1306000 -9081.0529 -9081.0529 -9213.4414 -9213.4414 256.11463 256.11463 94537.863 94537.863 1619.4207 1619.4207 Loop time of 18.1139 on 1 procs for 1000 steps with 4000 atoms Performance: 4.770 ns/day, 5.032 hours/ns, 55.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042719 | 0.042719 | 0.042719 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 0.81 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553926 ave 553926 max 553926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553926 Ave neighs/atom = 138.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.163127372259, Press = 0.631687719300807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1306000 -9081.0529 -9081.0529 -9213.4414 -9213.4414 256.11463 256.11463 94537.863 94537.863 1619.4207 1619.4207 1307000 -9089.651 -9089.651 -9218.1629 -9218.1629 248.61498 248.61498 94574.522 94574.522 -1578.4525 -1578.4525 Loop time of 18.3639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.81 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553800 ave 553800 max 553800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553800 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16252392565, Press = 0.629208976566066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1307000 -9089.651 -9089.651 -9218.1629 -9218.1629 248.61498 248.61498 94574.522 94574.522 -1578.4525 -1578.4525 1308000 -9083.7209 -9083.7209 -9215.7516 -9215.7516 255.42237 255.42237 94534.73 94534.73 914.56634 914.56634 Loop time of 18.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.7 | 18.7 | 18.7 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043741 | 0.043741 | 0.043741 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553512 ave 553512 max 553512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553512 Ave neighs/atom = 138.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161539985891, Press = 0.632088388524654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1308000 -9083.7209 -9083.7209 -9215.7516 -9215.7516 255.42237 255.42237 94534.73 94534.73 914.56634 914.56634 1309000 -9081.9426 -9081.9426 -9213.5298 -9213.5298 254.56432 254.56432 94593.649 94593.649 -419.31049 -419.31049 Loop time of 19.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.418 | 19.418 | 19.418 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044265 | 0.044265 | 0.044265 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553788 ave 553788 max 553788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553788 Ave neighs/atom = 138.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.162390891178, Press = 0.618367216490663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1309000 -9081.9426 -9081.9426 -9213.5298 -9213.5298 254.56432 254.56432 94593.649 94593.649 -419.31049 -419.31049 1310000 -9082.2751 -9082.2751 -9212.5722 -9212.5722 252.06871 252.06871 94501.632 94501.632 1896.7112 1896.7112 Loop time of 19.0337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.287 hours/ns, 52.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553652 ave 553652 max 553652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553652 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.162823037776, Press = 0.632089657232053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1310000 -9082.2751 -9082.2751 -9212.5722 -9212.5722 252.06871 252.06871 94501.632 94501.632 1896.7112 1896.7112 1311000 -9083.081 -9083.081 -9214.7845 -9214.7845 254.78927 254.78927 94574.98 94574.98 -310.27162 -310.27162 Loop time of 19.4529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554042 ave 554042 max 554042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554042 Ave neighs/atom = 138.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.162747970285, Press = 0.63154459361258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1311000 -9083.081 -9083.081 -9214.7845 -9214.7845 254.78927 254.78927 94574.98 94574.98 -310.27162 -310.27162 1312000 -9087.0821 -9087.0821 -9214.7115 -9214.7115 246.90771 246.90771 94569.812 94569.812 -382.81367 -382.81367 Loop time of 19.4341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.456 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044297 | 0.044297 | 0.044297 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.79 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553500 ave 553500 max 553500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553500 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161914733888, Press = 0.649302031069964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1312000 -9087.0821 -9087.0821 -9214.7115 -9214.7115 246.90771 246.90771 94569.812 94569.812 -382.81367 -382.81367 1313000 -9082.7197 -9082.7197 -9213.587 -9213.587 253.17157 253.17157 94453.843 94453.843 1643.5772 1643.5772 Loop time of 18.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.72 | 18.72 | 18.72 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043671 | 0.043671 | 0.043671 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.79 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553656 ave 553656 max 553656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553656 Ave neighs/atom = 138.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161756665556, Press = 0.623052976178553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1313000 -9082.7197 -9082.7197 -9213.587 -9213.587 253.17157 253.17157 94453.843 94453.843 1643.5772 1643.5772 1314000 -9080.2215 -9080.2215 -9213.6396 -9213.6396 258.10633 258.10633 94622.191 94622.191 -1891.4116 -1891.4116 Loop time of 19.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.089 | 19.089 | 19.089 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043986 | 0.043986 | 0.043986 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554396 ave 554396 max 554396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554396 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161756934509, Press = 0.629168552139103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1314000 -9080.2215 -9080.2215 -9213.6396 -9213.6396 258.10633 258.10633 94622.191 94622.191 -1891.4116 -1891.4116 1315000 -9089.5661 -9089.5661 -9218.9342 -9218.9342 250.27133 250.27133 94558.522 94558.522 1933.6542 1933.6542 Loop time of 18.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.212 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043003 | 0.043003 | 0.043003 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.80 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553334 ave 553334 max 553334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553334 Ave neighs/atom = 138.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.16158321384, Press = 0.628354877193466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1315000 -9089.5661 -9089.5661 -9218.9342 -9218.9342 250.27133 250.27133 94558.522 94558.522 1933.6542 1933.6542 1316000 -9082.594 -9082.594 -9215.128 -9215.128 256.39601 256.39601 94468.699 94468.699 -59.828577 -59.828577 Loop time of 18.4707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.131 hours/ns, 54.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.80 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553574 ave 553574 max 553574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553574 Ave neighs/atom = 138.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160296708643, Press = 0.636362164524867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1316000 -9082.594 -9082.594 -9215.128 -9215.128 256.39601 256.39601 94468.699 94468.699 -59.828577 -59.828577 1317000 -9085.6982 -9085.6982 -9216.7591 -9216.7591 253.54616 253.54616 94579.519 94579.519 1592.2416 1592.2416 Loop time of 19.612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.382 | 19.382 | 19.382 | 0.0 | 98.83 Neigh | 0.013146 | 0.013146 | 0.013146 | 0.0 | 0.07 Comm | 0.044435 | 0.044435 | 0.044435 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.78 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553918 ave 553918 max 553918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553918 Ave neighs/atom = 138.48 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159794904508, Press = 0.635346935323954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1317000 -9085.6982 -9085.6982 -9216.7591 -9216.7591 253.54616 253.54616 94579.519 94579.519 1592.2416 1592.2416 1318000 -9081.1149 -9081.1149 -9213.4801 -9213.4801 256.06939 256.06939 94498.86 94498.86 1925.378 1925.378 Loop time of 19.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.072 | 19.072 | 19.072 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044121 | 0.044121 | 0.044121 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553686 ave 553686 max 553686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553686 Ave neighs/atom = 138.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161154519652, Press = 0.632924552322681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1318000 -9081.1149 -9081.1149 -9213.4801 -9213.4801 256.06939 256.06939 94498.86 94498.86 1925.378 1925.378 1319000 -9084.2662 -9084.2662 -9214.8571 -9214.8571 252.63707 252.63707 94584.273 94584.273 -174.23277 -174.23277 Loop time of 19.4434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.229 | 19.229 | 19.229 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04392 | 0.04392 | 0.04392 | 0.0 | 0.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.78 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553620 ave 553620 max 553620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553620 Ave neighs/atom = 138.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161437672262, Press = 0.625350846439226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1319000 -9084.2662 -9084.2662 -9214.8571 -9214.8571 252.63707 252.63707 94584.273 94584.273 -174.23277 -174.23277 1320000 -9081.5524 -9081.5524 -9213.6623 -9213.6623 255.57559 255.57559 94530.321 94530.321 -1645.0662 -1645.0662 Loop time of 18.3167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042623 | 0.042623 | 0.042623 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.81 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553250 ave 553250 max 553250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553250 Ave neighs/atom = 138.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162755808388, Press = 0.615519831302713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1320000 -9081.5524 -9081.5524 -9213.6623 -9213.6623 255.57559 255.57559 94530.321 94530.321 -1645.0662 -1645.0662 1321000 -9085.455 -9085.455 -9215.7603 -9215.7603 252.08445 252.08445 94569.544 94569.544 -1235.3332 -1235.3332 Loop time of 19.5177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.422 hours/ns, 51.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553584 ave 553584 max 553584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553584 Ave neighs/atom = 138.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.163141073287, Press = 0.608844266173384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1321000 -9085.455 -9085.455 -9215.7603 -9215.7603 252.08445 252.08445 94569.544 94569.544 -1235.3332 -1235.3332 1322000 -9079.3615 -9079.3615 -9214.2313 -9214.2313 260.91483 260.91483 94588.391 94588.391 -969.46104 -969.46104 Loop time of 19.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04414 | 0.04414 | 0.04414 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15094 | 0.15094 | 0.15094 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553682 ave 553682 max 553682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553682 Ave neighs/atom = 138.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.164517296004, Press = 0.608389550685919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1322000 -9079.3615 -9079.3615 -9214.2313 -9214.2313 260.91483 260.91483 94588.391 94588.391 -969.46104 -969.46104 1323000 -9085.4306 -9085.4306 -9216.5474 -9216.5474 253.65433 253.65433 94506.286 94506.286 600.11632 600.11632 Loop time of 19.1287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.914 | 18.914 | 18.914 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0441 | 0.0441 | 0.0441 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553372 ave 553372 max 553372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553372 Ave neighs/atom = 138.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164715168962, Press = 0.59943959737142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1323000 -9085.4306 -9085.4306 -9216.5474 -9216.5474 253.65433 253.65433 94506.286 94506.286 600.11632 600.11632 1324000 -9079.9376 -9079.9376 -9213.4374 -9213.4374 258.2644 258.2644 94517.778 94517.778 1923.4526 1923.4526 Loop time of 19.1318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553866 ave 553866 max 553866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553866 Ave neighs/atom = 138.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.165663356164, Press = 0.616079878515395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1324000 -9079.9376 -9079.9376 -9213.4374 -9213.4374 258.2644 258.2644 94517.778 94517.778 1923.4526 1923.4526 1325000 -9085.555 -9085.555 -9216.428 -9216.428 253.18268 253.18268 94592.345 94592.345 954.18128 954.18128 Loop time of 19.4335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.458 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.79 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553756 ave 553756 max 553756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553756 Ave neighs/atom = 138.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.166544972782, Press = 0.625224195135291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1325000 -9085.555 -9085.555 -9216.428 -9216.428 253.18268 253.18268 94592.345 94592.345 954.18128 954.18128 1326000 -9086.3528 -9086.3528 -9216.7601 -9216.7601 252.28168 252.28168 94543.113 94543.113 732.83338 732.83338 Loop time of 18.5087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.029 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.299 | 18.299 | 18.299 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553402 ave 553402 max 553402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553402 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.167325634615, Press = 0.616975466661916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1326000 -9086.3528 -9086.3528 -9216.7601 -9216.7601 252.28168 252.28168 94543.113 94543.113 732.83338 732.83338 1327000 -9083.7978 -9083.7978 -9212.5895 -9212.5895 249.15631 249.15631 94501.91 94501.91 -797.29071 -797.29071 Loop time of 18.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043178 | 0.043178 | 0.043178 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.80 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553874 ave 553874 max 553874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553874 Ave neighs/atom = 138.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16732023115, Press = 0.63077933539838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1327000 -9083.7978 -9083.7978 -9212.5895 -9212.5895 249.15631 249.15631 94501.91 94501.91 -797.29071 -797.29071 1328000 -9086.6202 -9086.6202 -9214.8895 -9214.8895 248.14559 248.14559 94616.061 94616.061 -89.130522 -89.130522 Loop time of 18.326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.091 hours/ns, 54.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.117 | 18.117 | 18.117 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.81 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553762 ave 553762 max 553762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553762 Ave neighs/atom = 138.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.167029950582, Press = 0.60780529894648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1328000 -9086.6202 -9086.6202 -9214.8895 -9214.8895 248.14559 248.14559 94616.061 94616.061 -89.130522 -89.130522 1329000 -9081.3785 -9081.3785 -9213.676 -9213.676 255.93837 255.93837 94608.953 94608.953 -862.73172 -862.73172 Loop time of 19.0464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.503 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 98.81 Neigh | 0.013162 | 0.013162 | 0.013162 | 0.0 | 0.07 Comm | 0.043696 | 0.043696 | 0.043696 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553650 ave 553650 max 553650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553650 Ave neighs/atom = 138.412 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168387499627, Press = 0.624745001047635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1329000 -9081.3785 -9081.3785 -9213.676 -9213.676 255.93837 255.93837 94608.953 94608.953 -862.73172 -862.73172 1330000 -9085.5151 -9085.5151 -9215.8966 -9215.8966 252.23198 252.23198 94519.978 94519.978 978.02886 978.02886 Loop time of 18.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.875 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.351 | 18.351 | 18.351 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043126 | 0.043126 | 0.043126 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553434 ave 553434 max 553434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553434 Ave neighs/atom = 138.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168975677675, Press = 0.611540773655922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1330000 -9085.5151 -9085.5151 -9215.8966 -9215.8966 252.23198 252.23198 94519.978 94519.978 978.02886 978.02886 1331000 -9084.6293 -9084.6293 -9215.9868 -9215.9868 254.12001 254.12001 94584.478 94584.478 563.39649 563.39649 Loop time of 18.6786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.189 hours/ns, 53.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043634 | 0.043634 | 0.043634 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553798 ave 553798 max 553798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553798 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170106139054, Press = 0.619374561280668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1331000 -9084.6293 -9084.6293 -9215.9868 -9215.9868 254.12001 254.12001 94584.478 94584.478 563.39649 563.39649 1332000 -9084.4529 -9084.4529 -9215.438 -9215.438 253.39945 253.39945 94610.995 94610.995 -755.24032 -755.24032 Loop time of 19.1714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.956 | 18.956 | 18.956 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553422 ave 553422 max 553422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553422 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169656342697, Press = 0.621185834370633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1332000 -9084.4529 -9084.4529 -9215.438 -9215.438 253.39945 253.39945 94610.995 94610.995 -755.24032 -755.24032 1333000 -9087.5916 -9087.5916 -9217.8441 -9217.8441 251.98242 251.98242 94515.226 94515.226 -1100.7344 -1100.7344 Loop time of 19.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.286 hours/ns, 52.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553382 ave 553382 max 553382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553382 Ave neighs/atom = 138.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169728990651, Press = 0.621267932453162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1333000 -9087.5916 -9087.5916 -9217.8441 -9217.8441 251.98242 251.98242 94515.226 94515.226 -1100.7344 -1100.7344 1334000 -9084.1949 -9084.1949 -9214.5105 -9214.5105 252.10433 252.10433 94503.034 94503.034 3082.6488 3082.6488 Loop time of 19.4847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.412 hours/ns, 51.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.27 | 19.27 | 19.27 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044162 | 0.044162 | 0.044162 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553816 ave 553816 max 553816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553816 Ave neighs/atom = 138.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169652727119, Press = 0.636466830872362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1334000 -9084.1949 -9084.1949 -9214.5105 -9214.5105 252.10433 252.10433 94503.034 94503.034 3082.6488 3082.6488 1335000 -9079.2227 -9079.2227 -9213.8574 -9213.8574 260.46004 260.46004 94612.682 94612.682 1396.7923 1396.7923 Loop time of 18.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042839 | 0.042839 | 0.042839 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.80 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554044 ave 554044 max 554044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554044 Ave neighs/atom = 138.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169641835533, Press = 0.604569097688569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1335000 -9079.2227 -9079.2227 -9213.8574 -9213.8574 260.46004 260.46004 94612.682 94612.682 1396.7923 1396.7923 1336000 -9085.4828 -9085.4828 -9215.1464 -9215.1464 250.84306 250.84306 94619.259 94619.259 922.78487 922.78487 Loop time of 19.1853 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.329 hours/ns, 52.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.971 | 18.971 | 18.971 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043746 | 0.043746 | 0.043746 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553220 ave 553220 max 553220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553220 Ave neighs/atom = 138.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170123821223, Press = 0.612838063824527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1336000 -9085.4828 -9085.4828 -9215.1464 -9215.1464 250.84306 250.84306 94619.259 94619.259 922.78487 922.78487 1337000 -9082.6272 -9082.6272 -9214.3747 -9214.3747 254.87447 254.87447 94543.823 94543.823 4527.8458 4527.8458 Loop time of 18.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04309 | 0.04309 | 0.04309 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.80 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553024 ave 553024 max 553024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553024 Ave neighs/atom = 138.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171034905773, Press = 0.623214171973454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1337000 -9082.6272 -9082.6272 -9214.3747 -9214.3747 254.87447 254.87447 94543.823 94543.823 4527.8458 4527.8458 1338000 -9084.5873 -9084.5873 -9216.7009 -9216.7009 255.5827 255.5827 94572.827 94572.827 3215.9738 3215.9738 Loop time of 18.039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.790 ns/day, 5.011 hours/ns, 55.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.832 | 17.832 | 17.832 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042618 | 0.042618 | 0.042618 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.81 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553938 ave 553938 max 553938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553938 Ave neighs/atom = 138.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17064400889, Press = 0.615088779061811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1338000 -9084.5873 -9084.5873 -9216.7009 -9216.7009 255.5827 255.5827 94572.827 94572.827 3215.9738 3215.9738 1339000 -9084.0812 -9084.0812 -9215.2513 -9215.2513 253.75749 253.75749 94576.968 94576.968 1381.8166 1381.8166 Loop time of 19.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.098 | 19.098 | 19.098 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044364 | 0.044364 | 0.044364 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553334 ave 553334 max 553334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553334 Ave neighs/atom = 138.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170951091461, Press = 0.60594491356303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1339000 -9084.0812 -9084.0812 -9215.2513 -9215.2513 253.75749 253.75749 94576.968 94576.968 1381.8166 1381.8166 1340000 -9086.4231 -9086.4231 -9216.919 -9216.919 252.45313 252.45313 94517.36 94517.36 706.52844 706.52844 Loop time of 18.8339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043708 | 0.043708 | 0.043708 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553356 ave 553356 max 553356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553356 Ave neighs/atom = 138.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170259654108, Press = 0.619955944926934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1340000 -9086.4231 -9086.4231 -9216.919 -9216.919 252.45313 252.45313 94517.36 94517.36 706.52844 706.52844 1341000 -9080.0067 -9080.0067 -9214.7147 -9214.7147 260.60185 260.60185 94524.354 94524.354 1425.3108 1425.3108 Loop time of 19.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.045 | 19.045 | 19.045 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553932 ave 553932 max 553932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553932 Ave neighs/atom = 138.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170947228246, Press = 0.612220911399183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1341000 -9080.0067 -9080.0067 -9214.7147 -9214.7147 260.60185 260.60185 94524.354 94524.354 1425.3108 1425.3108 1342000 -9086.2839 -9086.2839 -9217.2349 -9217.2349 253.33375 253.33375 94524.083 94524.083 1649.4094 1649.4094 Loop time of 18.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.79 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553806 ave 553806 max 553806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553806 Ave neighs/atom = 138.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17173702032, Press = 0.590485603609577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1342000 -9086.2839 -9086.2839 -9217.2349 -9217.2349 253.33375 253.33375 94524.083 94524.083 1649.4094 1649.4094 1343000 -9083.2757 -9083.2757 -9215.9952 -9215.9952 256.75491 256.75491 94587.426 94587.426 127.60923 127.60923 Loop time of 19.1025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.889 | 18.889 | 18.889 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044024 | 0.044024 | 0.044024 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553944 ave 553944 max 553944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553944 Ave neighs/atom = 138.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17135288509, Press = 0.609865197077274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1343000 -9083.2757 -9083.2757 -9215.9952 -9215.9952 256.75491 256.75491 94587.426 94587.426 127.60923 127.60923 1344000 -9089.6055 -9089.6055 -9219.4039 -9219.4039 251.10394 251.10394 94578.202 94578.202 634.88729 634.88729 Loop time of 19.3045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.09 | 19.09 | 19.09 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.78 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553602 ave 553602 max 553602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553602 Ave neighs/atom = 138.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170239717269, Press = 0.614984083841891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1344000 -9089.6055 -9089.6055 -9219.4039 -9219.4039 251.10394 251.10394 94578.202 94578.202 634.88729 634.88729 1345000 -9084.4599 -9084.4599 -9214.0315 -9214.0315 250.66507 250.66507 94570.153 94570.153 1211.5723 1211.5723 Loop time of 18.8717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.66 | 18.66 | 18.66 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553868 ave 553868 max 553868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553868 Ave neighs/atom = 138.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169806390702, Press = 0.607986210698853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1345000 -9084.4599 -9084.4599 -9214.0315 -9214.0315 250.66507 250.66507 94570.153 94570.153 1211.5723 1211.5723 1346000 -9087.3426 -9087.3426 -9215.8717 -9215.8717 248.64826 248.64826 94555.148 94555.148 1204.2688 1204.2688 Loop time of 18.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.984 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043287 | 0.043287 | 0.043287 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.80 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553526 ave 553526 max 553526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553526 Ave neighs/atom = 138.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168425646837, Press = 0.625637662428202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1346000 -9087.3426 -9087.3426 -9215.8717 -9215.8717 248.64826 248.64826 94555.148 94555.148 1204.2688 1204.2688 1347000 -9082.4736 -9082.4736 -9211.0098 -9211.0098 248.66205 248.66205 94563.041 94563.041 -753.69089 -753.69089 Loop time of 19.5258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.309 | 19.309 | 19.309 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553722 ave 553722 max 553722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553722 Ave neighs/atom = 138.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168150302458, Press = 0.614639199776052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1347000 -9082.4736 -9082.4736 -9211.0098 -9211.0098 248.66205 248.66205 94563.041 94563.041 -753.69089 -753.69089 1348000 -9085.7697 -9085.7697 -9214.5197 -9214.5197 249.07551 249.07551 94546.518 94546.518 232.81348 232.81348 Loop time of 18.7798 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.569 | 18.569 | 18.569 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043285 | 0.043285 | 0.043285 | 0.0 | 0.23 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.79 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553788 ave 553788 max 553788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553788 Ave neighs/atom = 138.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168153701375, Press = 0.612710317570129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1348000 -9085.7697 -9085.7697 -9214.5197 -9214.5197 249.07551 249.07551 94546.518 94546.518 232.81348 232.81348 1349000 -9085.0754 -9085.0754 -9216.2291 -9216.2291 253.72569 253.72569 94639.933 94639.933 -3202.2768 -3202.2768 Loop time of 18.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.800 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553812 ave 553812 max 553812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553812 Ave neighs/atom = 138.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168625199181, Press = 0.605622841886523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1349000 -9085.0754 -9085.0754 -9216.2291 -9216.2291 253.72569 253.72569 94639.933 94639.933 -3202.2768 -3202.2768 1350000 -9085.8112 -9085.8112 -9216.0312 -9216.0312 251.91944 251.91944 94509.738 94509.738 1147.3529 1147.3529 Loop time of 18.7215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.509 | 18.509 | 18.509 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553122 ave 553122 max 553122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553122 Ave neighs/atom = 138.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168440030681, Press = 0.619651035693731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1350000 -9085.8112 -9085.8112 -9216.0312 -9216.0312 251.91944 251.91944 94509.738 94509.738 1147.3529 1147.3529 1351000 -9082.7414 -9082.7414 -9214.1232 -9214.1232 254.16708 254.16708 94648.927 94648.927 -50.370469 -50.370469 Loop time of 18.7421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044337 | 0.044337 | 0.044337 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.80 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554200 ave 554200 max 554200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554200 Ave neighs/atom = 138.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.169173704734, Press = 0.612076776502038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1351000 -9082.7414 -9082.7414 -9214.1232 -9214.1232 254.16708 254.16708 94648.927 94648.927 -50.370469 -50.370469 1352000 -9087.7272 -9087.7272 -9219.1664 -9219.1664 254.27801 254.27801 94593.348 94593.348 -564.65472 -564.65472 Loop time of 18.2556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552676 ave 552676 max 552676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552676 Ave neighs/atom = 138.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169090935072, Press = 0.605805302294234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1352000 -9087.7272 -9087.7272 -9219.1664 -9219.1664 254.27801 254.27801 94593.348 94593.348 -564.65472 -564.65472 1353000 -9085.6322 -9085.6322 -9216.5815 -9216.5815 253.33041 253.33041 94555.941 94555.941 691.86488 691.86488 Loop time of 18.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.315 | 18.315 | 18.315 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.80 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553514 ave 553514 max 553514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553514 Ave neighs/atom = 138.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169947513005, Press = 0.612552207268856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1353000 -9085.6322 -9085.6322 -9216.5815 -9216.5815 253.33041 253.33041 94555.941 94555.941 691.86488 691.86488 1354000 -9085.5028 -9085.5028 -9217.3652 -9217.3652 255.09676 255.09676 94505.149 94505.149 1461.5871 1461.5871 Loop time of 18.7047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553740 ave 553740 max 553740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553740 Ave neighs/atom = 138.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171013654559, Press = 0.600875236657507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1354000 -9085.5028 -9085.5028 -9217.3652 -9217.3652 255.09676 255.09676 94505.149 94505.149 1461.5871 1461.5871 1355000 -9082.4775 -9082.4775 -9215.5118 -9215.5118 257.36385 257.36385 94555.175 94555.175 -598.71105 -598.71105 Loop time of 18.9363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 98.81 Neigh | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.07 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553514 ave 553514 max 553514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553514 Ave neighs/atom = 138.379 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171053034874, Press = 0.592994532095157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1355000 -9082.4775 -9082.4775 -9215.5118 -9215.5118 257.36385 257.36385 94555.175 94555.175 -598.71105 -598.71105 1356000 -9086.5356 -9086.5356 -9217.3733 -9217.3733 253.11438 253.11438 94569.177 94569.177 2648.1985 2648.1985 Loop time of 19.0775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.299 hours/ns, 52.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.864 | 18.864 | 18.864 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553726 ave 553726 max 553726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553726 Ave neighs/atom = 138.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169953966967, Press = 0.613333546268415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1356000 -9086.5356 -9086.5356 -9217.3733 -9217.3733 253.11438 253.11438 94569.177 94569.177 2648.1985 2648.1985 1357000 -9081.62 -9081.62 -9215.5023 -9215.5023 259.00428 259.00428 94639.808 94639.808 -2229.379 -2229.379 Loop time of 19.0046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.791 | 18.791 | 18.791 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043742 | 0.043742 | 0.043742 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553662 ave 553662 max 553662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553662 Ave neighs/atom = 138.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170372890135, Press = 0.609657585304025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1357000 -9081.62 -9081.62 -9215.5023 -9215.5023 259.00428 259.00428 94639.808 94639.808 -2229.379 -2229.379 1358000 -9088.2367 -9088.2367 -9218.355 -9218.355 251.7228 251.7228 94607.886 94607.886 -1157.6255 -1157.6255 Loop time of 18.8847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553196 ave 553196 max 553196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553196 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.170087208926, Press = 0.592445370529441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1358000 -9088.2367 -9088.2367 -9218.355 -9218.355 251.7228 251.7228 94607.886 94607.886 -1157.6255 -1157.6255 1359000 -9086.2014 -9086.2014 -9214.1942 -9214.1942 247.61082 247.61082 94587.344 94587.344 -3078.0823 -3078.0823 Loop time of 18.7327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.383 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553500 ave 553500 max 553500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553500 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170471294653, Press = 0.59972462412639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1359000 -9086.2014 -9086.2014 -9214.1942 -9214.1942 247.61082 247.61082 94587.344 94587.344 -3078.0823 -3078.0823 1360000 -9083.6429 -9083.6429 -9216.464 -9216.464 256.95137 256.95137 94621.742 94621.742 -28.935949 -28.935949 Loop time of 18.9536 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043296 | 0.043296 | 0.043296 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553446 ave 553446 max 553446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553446 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171198356837, Press = 0.612816996320943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1360000 -9083.6429 -9083.6429 -9216.464 -9216.464 256.95137 256.95137 94621.742 94621.742 -28.935949 -28.935949 1361000 -9085.457 -9085.457 -9216.1408 -9216.1408 252.81668 252.81668 94605.603 94605.603 -3479.4987 -3479.4987 Loop time of 18.7717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.272 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.79 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553414 ave 553414 max 553414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553414 Ave neighs/atom = 138.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171038829039, Press = 0.57802980422921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1361000 -9085.457 -9085.457 -9216.1408 -9216.1408 252.81668 252.81668 94605.603 94605.603 -3479.4987 -3479.4987 1362000 -9084.4791 -9084.4791 -9213.9028 -9213.9028 250.37887 250.37887 94566.378 94566.378 570.83894 570.83894 Loop time of 18.5999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.764 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.388 | 18.388 | 18.388 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043586 | 0.043586 | 0.043586 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553290 ave 553290 max 553290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553290 Ave neighs/atom = 138.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171072140892, Press = 0.599118254981979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1362000 -9084.4791 -9084.4791 -9213.9028 -9213.9028 250.37887 250.37887 94566.378 94566.378 570.83894 570.83894 1363000 -9081.3017 -9081.3017 -9214.577 -9214.577 257.83013 257.83013 94571.125 94571.125 572.90838 572.90838 Loop time of 18.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043742 | 0.043742 | 0.043742 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553622 ave 553622 max 553622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553622 Ave neighs/atom = 138.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171123059073, Press = 0.601192857572319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1363000 -9081.3017 -9081.3017 -9214.577 -9214.577 257.83013 257.83013 94571.125 94571.125 572.90838 572.90838 1364000 -9084.9775 -9084.9775 -9217.1397 -9217.1397 255.67676 255.67676 94580.986 94580.986 4718.4194 4718.4194 Loop time of 19.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.792 | 18.792 | 18.792 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04359 | 0.04359 | 0.04359 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.79 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553616 ave 553616 max 553616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553616 Ave neighs/atom = 138.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172269786578, Press = 0.603723022747867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1364000 -9084.9775 -9084.9775 -9217.1397 -9217.1397 255.67676 255.67676 94580.986 94580.986 4718.4194 4718.4194 1365000 -9082.8907 -9082.8907 -9214.4201 -9214.4201 254.45252 254.45252 94604.596 94604.596 -1137.8617 -1137.8617 Loop time of 19.3271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.094 | 19.094 | 19.094 | 0.0 | 98.80 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 0.10 Comm | 0.044313 | 0.044313 | 0.044313 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.78 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553064 ave 553064 max 553064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553064 Ave neighs/atom = 138.266 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172413744389, Press = 0.595401297752035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1365000 -9082.8907 -9082.8907 -9214.4201 -9214.4201 254.45252 254.45252 94604.596 94604.596 -1137.8617 -1137.8617 1366000 -9090.4955 -9090.4955 -9219.5816 -9219.5816 249.72584 249.72584 94535.766 94535.766 -77.50676 -77.50676 Loop time of 18.9905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.777 | 18.777 | 18.777 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043337 | 0.043337 | 0.043337 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553296 ave 553296 max 553296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553296 Ave neighs/atom = 138.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17266494497, Press = 0.588362807694246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1366000 -9090.4955 -9090.4955 -9219.5816 -9219.5816 249.72584 249.72584 94535.766 94535.766 -77.50676 -77.50676 1367000 -9084.7011 -9084.7011 -9213.221 -9213.221 248.63041 248.63041 94605.664 94605.664 -1222.171 -1222.171 Loop time of 19.4878 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.78 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553766 ave 553766 max 553766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553766 Ave neighs/atom = 138.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172078878266, Press = 0.593944803535006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1367000 -9084.7011 -9084.7011 -9213.221 -9213.221 248.63041 248.63041 94605.664 94605.664 -1222.171 -1222.171 1368000 -9086.7859 -9086.7859 -9218.0217 -9218.0217 253.88461 253.88461 94550.739 94550.739 41.359874 41.359874 Loop time of 18.9263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553272 ave 553272 max 553272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553272 Ave neighs/atom = 138.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171257548293, Press = 0.577445318191096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1368000 -9086.7859 -9086.7859 -9218.0217 -9218.0217 253.88461 253.88461 94550.739 94550.739 41.359874 41.359874 1369000 -9081.8757 -9081.8757 -9214.8411 -9214.8411 257.23059 257.23059 94522.262 94522.262 448.84076 448.84076 Loop time of 18.1389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.93 | 17.93 | 17.93 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042543 | 0.042543 | 0.042543 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.82 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553724 ave 553724 max 553724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553724 Ave neighs/atom = 138.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171641945637, Press = 0.58727813329641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1369000 -9081.8757 -9081.8757 -9214.8411 -9214.8411 257.23059 257.23059 94522.262 94522.262 448.84076 448.84076 1370000 -9087.4415 -9087.4415 -9216.7918 -9216.7918 250.23685 250.23685 94673.714 94673.714 -2623.7185 -2623.7185 Loop time of 19.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.433 hours/ns, 51.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.342 | 19.342 | 19.342 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044078 | 0.044078 | 0.044078 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.78 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553800 ave 553800 max 553800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553800 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172651668251, Press = 0.586112034422681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1370000 -9087.4415 -9087.4415 -9216.7918 -9216.7918 250.23685 250.23685 94673.714 94673.714 -2623.7185 -2623.7185 1371000 -9086.734 -9086.734 -9219.5504 -9219.5504 256.94227 256.94227 94667.69 94667.69 -2216.027 -2216.027 Loop time of 18.815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.604 | 18.604 | 18.604 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.79 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552862 ave 552862 max 552862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552862 Ave neighs/atom = 138.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173296669709, Press = 0.57964464069952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1371000 -9086.734 -9086.734 -9219.5504 -9219.5504 256.94227 256.94227 94667.69 94667.69 -2216.027 -2216.027 1372000 -9082.511 -9082.511 -9212.6782 -9212.6782 251.81727 251.81727 94531.89 94531.89 2440.9606 2440.9606 Loop time of 19.4335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044148 | 0.044148 | 0.044148 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552786 ave 552786 max 552786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552786 Ave neighs/atom = 138.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172928402459, Press = 0.591600697142715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1372000 -9082.511 -9082.511 -9212.6782 -9212.6782 251.81727 251.81727 94531.89 94531.89 2440.9606 2440.9606 1373000 -9083.9909 -9083.9909 -9215.2381 -9215.2381 253.90647 253.90647 94648.627 94648.627 -1565.0701 -1565.0701 Loop time of 19.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.804 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.467 | 19.467 | 19.467 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044472 | 0.044472 | 0.044472 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553800 ave 553800 max 553800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553800 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173527535634, Press = 0.591852530130265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1373000 -9083.9909 -9083.9909 -9215.2381 -9215.2381 253.90647 253.90647 94648.627 94648.627 -1565.0701 -1565.0701 1374000 -9084.257 -9084.257 -9215.9245 -9215.9245 254.71962 254.71962 94554.866 94554.866 762.02716 762.02716 Loop time of 18.6473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043454 | 0.043454 | 0.043454 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553118 ave 553118 max 553118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553118 Ave neighs/atom = 138.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173973933124, Press = 0.595037973947114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1374000 -9084.257 -9084.257 -9215.9245 -9215.9245 254.71962 254.71962 94554.866 94554.866 762.02716 762.02716 1375000 -9089.0413 -9089.0413 -9217.7493 -9217.7493 248.99432 248.99432 94585.109 94585.109 2437.2092 2437.2092 Loop time of 19.3027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.088 | 19.088 | 19.088 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043978 | 0.043978 | 0.043978 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553628 ave 553628 max 553628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553628 Ave neighs/atom = 138.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173617102777, Press = 0.597809352522126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1375000 -9089.0413 -9089.0413 -9217.7493 -9217.7493 248.99432 248.99432 94585.109 94585.109 2437.2092 2437.2092 1376000 -9083.737 -9083.737 -9217.0331 -9217.0331 257.87026 257.87026 94603.895 94603.895 -257.86452 -257.86452 Loop time of 18.795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04358 | 0.04358 | 0.04358 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553552 ave 553552 max 553552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553552 Ave neighs/atom = 138.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173046585588, Press = 0.579765503903307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1376000 -9083.737 -9083.737 -9217.0331 -9217.0331 257.87026 257.87026 94603.895 94603.895 -257.86452 -257.86452 1377000 -9087.0982 -9087.0982 -9218.1782 -9218.1782 253.583 253.583 94645.237 94645.237 -261.85891 -261.85891 Loop time of 19.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.241 | 19.241 | 19.241 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.23 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553170 ave 553170 max 553170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553170 Ave neighs/atom = 138.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172854285444, Press = 0.59665321158589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1377000 -9087.0982 -9087.0982 -9218.1782 -9218.1782 253.583 253.583 94645.237 94645.237 -261.85891 -261.85891 1378000 -9080.3524 -9080.3524 -9216.093 -9216.093 262.59937 262.59937 94672.999 94672.999 -1761.5154 -1761.5154 Loop time of 19.2575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.043 | 19.043 | 19.043 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043773 | 0.043773 | 0.043773 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552920 ave 552920 max 552920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552920 Ave neighs/atom = 138.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173821696154, Press = 0.570537014003775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1378000 -9080.3524 -9080.3524 -9216.093 -9216.093 262.59937 262.59937 94672.999 94672.999 -1761.5154 -1761.5154 1379000 -9086.2513 -9086.2513 -9217.0473 -9217.0473 253.03373 253.03373 94591.315 94591.315 -3752.4872 -3752.4872 Loop time of 18.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.852 | 17.852 | 17.852 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 0.82 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552862 ave 552862 max 552862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552862 Ave neighs/atom = 138.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174009481574, Press = 0.569994805331432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1379000 -9086.2513 -9086.2513 -9217.0473 -9217.0473 253.03373 253.03373 94591.315 94591.315 -3752.4872 -3752.4872 1380000 -9084.573 -9084.573 -9216.8894 -9216.8894 255.97508 255.97508 94587.859 94587.859 -1922.4659 -1922.4659 Loop time of 20.058 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.572 hours/ns, 49.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.841 | 19.841 | 19.841 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044667 | 0.044667 | 0.044667 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.77 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553404 ave 553404 max 553404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553404 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174578868934, Press = 0.576514273041194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1380000 -9084.573 -9084.573 -9216.8894 -9216.8894 255.97508 255.97508 94587.859 94587.859 -1922.4659 -1922.4659 1381000 -9086.9443 -9086.9443 -9217.2424 -9217.2424 252.0705 252.0705 94558 94558 1011.2128 1011.2128 Loop time of 18.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553462 ave 553462 max 553462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553462 Ave neighs/atom = 138.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174547887196, Press = 0.59765946842252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1381000 -9086.9443 -9086.9443 -9217.2424 -9217.2424 252.0705 252.0705 94558 94558 1011.2128 1011.2128 1382000 -9082.4809 -9082.4809 -9215.5671 -9215.5671 257.46443 257.46443 94596.133 94596.133 622.19078 622.19078 Loop time of 18.9348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.723 | 18.723 | 18.723 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553688 ave 553688 max 553688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553688 Ave neighs/atom = 138.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17551583898, Press = 0.588511515596919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1382000 -9082.4809 -9082.4809 -9215.5671 -9215.5671 257.46443 257.46443 94596.133 94596.133 622.19078 622.19078 1383000 -9088.3043 -9088.3043 -9217.3006 -9217.3006 249.55199 249.55199 94530.269 94530.269 -132.57457 -132.57457 Loop time of 18.7606 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.211 hours/ns, 53.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.549 | 18.549 | 18.549 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.80 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553452 ave 553452 max 553452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553452 Ave neighs/atom = 138.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176087308203, Press = 0.582283134730903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1383000 -9088.3043 -9088.3043 -9217.3006 -9217.3006 249.55199 249.55199 94530.269 94530.269 -132.57457 -132.57457 1384000 -9085.8868 -9085.8868 -9218.0554 -9218.0554 255.68908 255.68908 94539.436 94539.436 1331.027 1331.027 Loop time of 18.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042757 | 0.042757 | 0.042757 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.80 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553744 ave 553744 max 553744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553744 Ave neighs/atom = 138.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174994459538, Press = 0.582818972648062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1384000 -9085.8868 -9085.8868 -9218.0554 -9218.0554 255.68908 255.68908 94539.436 94539.436 1331.027 1331.027 1385000 -9083.6679 -9083.6679 -9214.6019 -9214.6019 253.3006 253.3006 94556.561 94556.561 2686.1407 2686.1407 Loop time of 19.5165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.3 | 19.3 | 19.3 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.78 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553510 ave 553510 max 553510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553510 Ave neighs/atom = 138.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176040934384, Press = 0.593155281937933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1385000 -9083.6679 -9083.6679 -9214.6019 -9214.6019 253.3006 253.3006 94556.561 94556.561 2686.1407 2686.1407 1386000 -9087.2422 -9087.2422 -9215.906 -9215.906 248.9089 248.9089 94584.019 94584.019 931.54436 931.54436 Loop time of 18.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.010 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043484 | 0.043484 | 0.043484 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553556 ave 553556 max 553556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553556 Ave neighs/atom = 138.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176071236458, Press = 0.594327223442839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1386000 -9087.2422 -9087.2422 -9215.906 -9215.906 248.9089 248.9089 94584.019 94584.019 931.54436 931.54436 1387000 -9083.6396 -9083.6396 -9216.9826 -9216.9826 257.96093 257.96093 94615.629 94615.629 -1025.2572 -1025.2572 Loop time of 18.2686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.059 | 18.059 | 18.059 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043069 | 0.043069 | 0.043069 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.81 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553546 ave 553546 max 553546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553546 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177000917716, Press = 0.573329955728487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1387000 -9083.6396 -9083.6396 -9216.9826 -9216.9826 257.96093 257.96093 94615.629 94615.629 -1025.2572 -1025.2572 1388000 -9086.7026 -9086.7026 -9217.1069 -9217.1069 252.27609 252.27609 94685.01 94685.01 -705.91483 -705.91483 Loop time of 18.7475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.208 hours/ns, 53.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.536 | 18.536 | 18.536 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043521 | 0.043521 | 0.043521 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553138 ave 553138 max 553138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553138 Ave neighs/atom = 138.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177698745398, Press = 0.568799064852857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1388000 -9086.7026 -9086.7026 -9217.1069 -9217.1069 252.27609 252.27609 94685.01 94685.01 -705.91483 -705.91483 1389000 -9080.0158 -9080.0158 -9213.5347 -9213.5347 258.3014 258.3014 94567.298 94567.298 -578.71264 -578.71264 Loop time of 18.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14745 | 0.14745 | 0.14745 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552880 ave 552880 max 552880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552880 Ave neighs/atom = 138.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178352510262, Press = 0.584196958847741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1389000 -9080.0158 -9080.0158 -9213.5347 -9213.5347 258.3014 258.3014 94567.298 94567.298 -578.71264 -578.71264 1390000 -9087.2507 -9087.2507 -9217.9188 -9217.9188 252.78625 252.78625 94556.444 94556.444 -352.93073 -352.93073 Loop time of 19.1769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.962 | 18.962 | 18.962 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043879 | 0.043879 | 0.043879 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15187 | 0.15187 | 0.15187 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553626 ave 553626 max 553626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553626 Ave neighs/atom = 138.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179127852394, Press = 0.593150574710521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1390000 -9087.2507 -9087.2507 -9217.9188 -9217.9188 252.78625 252.78625 94556.444 94556.444 -352.93073 -352.93073 1391000 -9085.1534 -9085.1534 -9216.3974 -9216.3974 253.90036 253.90036 94637.055 94637.055 -89.343647 -89.343647 Loop time of 18.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043662 | 0.043662 | 0.043662 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553746 ave 553746 max 553746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553746 Ave neighs/atom = 138.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178972728502, Press = 0.580375005096091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1391000 -9085.1534 -9085.1534 -9216.3974 -9216.3974 253.90036 253.90036 94637.055 94637.055 -89.343647 -89.343647 1392000 -9087.0255 -9087.0255 -9215.9086 -9215.9086 249.33306 249.33306 94567.816 94567.816 255.32748 255.32748 Loop time of 18.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043442 | 0.043442 | 0.043442 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553322 ave 553322 max 553322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553322 Ave neighs/atom = 138.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179498276219, Press = 0.57106164832523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1392000 -9087.0255 -9087.0255 -9215.9086 -9215.9086 249.33306 249.33306 94567.816 94567.816 255.32748 255.32748 1393000 -9083.3089 -9083.3089 -9217.3785 -9217.3785 259.36665 259.36665 94583.835 94583.835 176.79675 176.79675 Loop time of 18.5877 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.80 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553592 ave 553592 max 553592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553592 Ave neighs/atom = 138.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180192719751, Press = 0.568628114385588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1393000 -9083.3089 -9083.3089 -9217.3785 -9217.3785 259.36665 259.36665 94583.835 94583.835 176.79675 176.79675 1394000 -9092.2942 -9092.2942 -9221.4626 -9221.4626 249.88508 249.88508 94519.975 94519.975 -1098.2744 -1098.2744 Loop time of 18.1013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.893 | 17.893 | 17.893 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.81 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553810 ave 553810 max 553810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553810 Ave neighs/atom = 138.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179770277814, Press = 0.580051741592413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1394000 -9092.2942 -9092.2942 -9221.4626 -9221.4626 249.88508 249.88508 94519.975 94519.975 -1098.2744 -1098.2744 1395000 -9082.8974 -9082.8974 -9214.2054 -9214.2054 254.02427 254.02427 94626.426 94626.426 -980.09473 -980.09473 Loop time of 18.6841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.474 | 18.474 | 18.474 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043205 | 0.043205 | 0.043205 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.80 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553926 ave 553926 max 553926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553926 Ave neighs/atom = 138.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178948330214, Press = 0.57016673740359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1395000 -9082.8974 -9082.8974 -9214.2054 -9214.2054 254.02427 254.02427 94626.426 94626.426 -980.09473 -980.09473 1396000 -9085.646 -9085.646 -9214.949 -9214.949 250.14549 250.14549 94660.738 94660.738 -2117.7893 -2117.7893 Loop time of 19.1343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.315 hours/ns, 52.262 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043724 | 0.043724 | 0.043724 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553194 ave 553194 max 553194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553194 Ave neighs/atom = 138.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179083564683, Press = 0.571088234308693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1396000 -9085.646 -9085.646 -9214.949 -9214.949 250.14549 250.14549 94660.738 94660.738 -2117.7893 -2117.7893 1397000 -9086.6547 -9086.6547 -9218.1062 -9218.1062 254.30182 254.30182 94625.765 94625.765 -910.42513 -910.42513 Loop time of 18.4102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.201 | 18.201 | 18.201 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043004 | 0.043004 | 0.043004 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.80 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553162 ave 553162 max 553162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553162 Ave neighs/atom = 138.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179549340144, Press = 0.553365423484791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1397000 -9086.6547 -9086.6547 -9218.1062 -9218.1062 254.30182 254.30182 94625.765 94625.765 -910.42513 -910.42513 1398000 -9084.3891 -9084.3891 -9217.6093 -9217.6093 257.72345 257.72345 94592.137 94592.137 -1004.9042 -1004.9042 Loop time of 19.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044387 | 0.044387 | 0.044387 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.78 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553192 ave 553192 max 553192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553192 Ave neighs/atom = 138.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17964951225, Press = 0.560992443714798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1398000 -9084.3891 -9084.3891 -9217.6093 -9217.6093 257.72345 257.72345 94592.137 94592.137 -1004.9042 -1004.9042 1399000 -9088.9383 -9088.9383 -9217.5365 -9217.5365 248.78183 248.78183 94645.407 94645.407 2542.1715 2542.1715 Loop time of 18.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043481 | 0.043481 | 0.043481 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553638 ave 553638 max 553638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553638 Ave neighs/atom = 138.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179362217988, Press = 0.580096661265616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1399000 -9088.9383 -9088.9383 -9217.5365 -9217.5365 248.78183 248.78183 94645.407 94645.407 2542.1715 2542.1715 1400000 -9084.2872 -9084.2872 -9215.0091 -9215.0091 252.89029 252.89029 94640.624 94640.624 -1290.9057 -1290.9057 Loop time of 18.9691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.757 | 18.757 | 18.757 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0436 | 0.0436 | 0.0436 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553288 ave 553288 max 553288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553288 Ave neighs/atom = 138.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180305646032, Press = 0.564861793358385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1400000 -9084.2872 -9084.2872 -9215.0091 -9215.0091 252.89029 252.89029 94640.624 94640.624 -1290.9057 -1290.9057 1401000 -9085.5162 -9085.5162 -9218.5411 -9218.5411 257.34581 257.34581 94619.401 94619.401 662.11703 662.11703 Loop time of 19.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.093 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.357 | 19.357 | 19.357 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.78 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553098 ave 553098 max 553098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553098 Ave neighs/atom = 138.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181384794308, Press = 0.57259222180969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1401000 -9085.5162 -9085.5162 -9218.5411 -9218.5411 257.34581 257.34581 94619.401 94619.401 662.11703 662.11703 1402000 -9087.1345 -9087.1345 -9216.6959 -9216.6959 250.64536 250.64536 94581.007 94581.007 31.742792 31.742792 Loop time of 18.8409 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.234 hours/ns, 53.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.628 | 18.628 | 18.628 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04378 | 0.04378 | 0.04378 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553068 ave 553068 max 553068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553068 Ave neighs/atom = 138.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18167456612, Press = 0.584488486343449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1402000 -9087.1345 -9087.1345 -9216.6959 -9216.6959 250.64536 250.64536 94581.007 94581.007 31.742792 31.742792 1403000 -9087.5631 -9087.5631 -9217.654 -9217.654 251.66955 251.66955 94642.784 94642.784 -2625.8782 -2625.8782 Loop time of 18.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.854 | 17.854 | 17.854 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.81 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553368 ave 553368 max 553368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553368 Ave neighs/atom = 138.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182125786378, Press = 0.578917935162168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1403000 -9087.5631 -9087.5631 -9217.654 -9217.654 251.66955 251.66955 94642.784 94642.784 -2625.8782 -2625.8782 1404000 -9083.9978 -9083.9978 -9214.1111 -9214.1111 251.71313 251.71313 94713.155 94713.155 -367.10913 -367.10913 Loop time of 19.5973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.444 hours/ns, 51.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552942 ave 552942 max 552942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552942 Ave neighs/atom = 138.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18204443945, Press = 0.57399912598794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1404000 -9083.9978 -9083.9978 -9214.1111 -9214.1111 251.71313 251.71313 94713.155 94713.155 -367.10913 -367.10913 1405000 -9088.8303 -9088.8303 -9220.0305 -9220.0305 253.81563 253.81563 94627.723 94627.723 714.23057 714.23057 Loop time of 18.7682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043338 | 0.043338 | 0.043338 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.80 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552820 ave 552820 max 552820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552820 Ave neighs/atom = 138.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18108420953, Press = 0.577540105326939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1405000 -9088.8303 -9088.8303 -9220.0305 -9220.0305 253.81563 253.81563 94627.723 94627.723 714.23057 714.23057 1406000 -9084.7969 -9084.7969 -9216.6071 -9216.6071 254.99561 254.99561 94674.552 94674.552 -300.06922 -300.06922 Loop time of 19.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.673 | 19.673 | 19.673 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044924 | 0.044924 | 0.044924 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.77 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553184 ave 553184 max 553184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553184 Ave neighs/atom = 138.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180397069758, Press = 0.558115671061286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1406000 -9084.7969 -9084.7969 -9216.6071 -9216.6071 254.99561 254.99561 94674.552 94674.552 -300.06922 -300.06922 1407000 -9086.735 -9086.735 -9217.3576 -9217.3576 252.69826 252.69826 94653.167 94653.167 -631.8211 -631.8211 Loop time of 19.3112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.098 | 19.098 | 19.098 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043633 | 0.043633 | 0.043633 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.78 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552974 ave 552974 max 552974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552974 Ave neighs/atom = 138.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180448031404, Press = 0.577673203319936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1407000 -9086.735 -9086.735 -9217.3576 -9217.3576 252.69826 252.69826 94653.167 94653.167 -631.8211 -631.8211 1408000 -9082.5841 -9082.5841 -9215.6974 -9215.6974 257.51674 257.51674 94596.803 94596.803 167.84874 167.84874 Loop time of 18.1857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.977 | 17.977 | 17.977 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042828 | 0.042828 | 0.042828 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.81 Other | | 0.01819 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553076 ave 553076 max 553076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553076 Ave neighs/atom = 138.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180858725324, Press = 0.57836315467807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1408000 -9082.5841 -9082.5841 -9215.6974 -9215.6974 257.51674 257.51674 94596.803 94596.803 167.84874 167.84874 1409000 -9086.7711 -9086.7711 -9218.6905 -9218.6905 255.20706 255.20706 94594.326 94594.326 -2152.5894 -2152.5894 Loop time of 18.7951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.584 | 18.584 | 18.584 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.79 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553534 ave 553534 max 553534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553534 Ave neighs/atom = 138.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18180585449, Press = 0.572784480093246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1409000 -9086.7711 -9086.7711 -9218.6905 -9218.6905 255.20706 255.20706 94594.326 94594.326 -2152.5894 -2152.5894 1410000 -9082.8457 -9082.8457 -9213.815 -9213.815 253.36903 253.36903 94553.974 94553.974 485.9694 485.9694 Loop time of 18.6894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.191 hours/ns, 53.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043289 | 0.043289 | 0.043289 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553498 ave 553498 max 553498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553498 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181353805665, Press = 0.57121156583277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1410000 -9082.8457 -9082.8457 -9213.815 -9213.815 253.36903 253.36903 94553.974 94553.974 485.9694 485.9694 1411000 -9082.5609 -9082.5609 -9216.0915 -9216.0915 258.32402 258.32402 94639.86 94639.86 -567.81096 -567.81096 Loop time of 19.6883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044207 | 0.044207 | 0.044207 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553860 ave 553860 max 553860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553860 Ave neighs/atom = 138.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181916130089, Press = 0.560955708531746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1411000 -9082.5609 -9082.5609 -9216.0915 -9216.0915 258.32402 258.32402 94639.86 94639.86 -567.81096 -567.81096 1412000 -9087.6285 -9087.6285 -9217.1652 -9217.1652 250.59749 250.59749 94545.692 94545.692 1801.564 1801.564 Loop time of 19.332 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043733 | 0.043733 | 0.043733 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553118 ave 553118 max 553118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553118 Ave neighs/atom = 138.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182432711809, Press = 0.575377642633759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1412000 -9087.6285 -9087.6285 -9217.1652 -9217.1652 250.59749 250.59749 94545.692 94545.692 1801.564 1801.564 1413000 -9081.6354 -9081.6354 -9216.0916 -9216.0916 260.11462 260.11462 94528.246 94528.246 2682.1292 2682.1292 Loop time of 19.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.423 hours/ns, 51.226 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.306 | 19.306 | 19.306 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044509 | 0.044509 | 0.044509 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15221 | 0.15221 | 0.15221 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553624 ave 553624 max 553624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553624 Ave neighs/atom = 138.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183458948273, Press = 0.577445804947686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1413000 -9081.6354 -9081.6354 -9216.0916 -9216.0916 260.11462 260.11462 94528.246 94528.246 2682.1292 2682.1292 1414000 -9084.3721 -9084.3721 -9216.4287 -9216.4287 255.47252 255.47252 94598.213 94598.213 4118.5703 4118.5703 Loop time of 18.088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.88 | 17.88 | 17.88 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042688 | 0.042688 | 0.042688 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553976 ave 553976 max 553976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553976 Ave neighs/atom = 138.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183329900113, Press = 0.571986737509631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1414000 -9084.3721 -9084.3721 -9216.4287 -9216.4287 255.47252 255.47252 94598.213 94598.213 4118.5703 4118.5703 1415000 -9084.1575 -9084.1575 -9216.8281 -9216.8281 256.66018 256.66018 94616.169 94616.169 -1958.9725 -1958.9725 Loop time of 19.0832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553368 ave 553368 max 553368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553368 Ave neighs/atom = 138.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182134979829, Press = 0.585279545417349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1415000 -9084.1575 -9084.1575 -9216.8281 -9216.8281 256.66018 256.66018 94616.169 94616.169 -1958.9725 -1958.9725 1416000 -9087.7488 -9087.7488 -9216.397 -9216.397 248.87862 248.87862 94616.257 94616.257 -362.15098 -362.15098 Loop time of 18.5101 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.142 hours/ns, 54.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.3 | 18.3 | 18.3 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043156 | 0.043156 | 0.043156 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.80 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553354 ave 553354 max 553354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553354 Ave neighs/atom = 138.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181095079689, Press = 0.572668908389811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1416000 -9087.7488 -9087.7488 -9216.397 -9216.397 248.87862 248.87862 94616.257 94616.257 -362.15098 -362.15098 1417000 -9083.764 -9083.764 -9213.6521 -9213.6521 251.27731 251.27731 94651.718 94651.718 425.52456 425.52456 Loop time of 18.9288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.829 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.715 | 18.715 | 18.715 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043503 | 0.043503 | 0.043503 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553310 ave 553310 max 553310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553310 Ave neighs/atom = 138.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180979750203, Press = 0.570471579996708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1417000 -9083.764 -9083.764 -9213.6521 -9213.6521 251.27731 251.27731 94651.718 94651.718 425.52456 425.52456 1418000 -9087.7459 -9087.7459 -9219.2505 -9219.2505 254.40452 254.40452 94584.434 94584.434 -788.09403 -788.09403 Loop time of 18.8358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.090 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043528 | 0.043528 | 0.043528 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553134 ave 553134 max 553134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553134 Ave neighs/atom = 138.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180683049036, Press = 0.562949316066704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1418000 -9087.7459 -9087.7459 -9219.2505 -9219.2505 254.40452 254.40452 94584.434 94584.434 -788.09403 -788.09403 1419000 -9086.1086 -9086.1086 -9218.4991 -9218.4991 256.11847 256.11847 94635.211 94635.211 311.0059 311.0059 Loop time of 18.2107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.002 | 18.002 | 18.002 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042912 | 0.042912 | 0.042912 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.81 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553578 ave 553578 max 553578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553578 Ave neighs/atom = 138.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180683250722, Press = 0.573034818972762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1419000 -9086.1086 -9086.1086 -9218.4991 -9218.4991 256.11847 256.11847 94635.211 94635.211 311.0059 311.0059 1420000 -9086.7611 -9086.7611 -9215.5832 -9215.5832 249.21524 249.21524 94713.663 94713.663 -4053.4377 -4053.4377 Loop time of 18.4543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043598 | 0.043598 | 0.043598 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553144 ave 553144 max 553144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553144 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179325194015, Press = 0.538104778262781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1420000 -9086.7611 -9086.7611 -9215.5832 -9215.5832 249.21524 249.21524 94713.663 94713.663 -4053.4377 -4053.4377 1421000 -9086.0666 -9086.0666 -9215.5879 -9215.5879 250.56767 250.56767 94604.007 94604.007 -1294.2869 -1294.2869 Loop time of 19.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.064 | 19.064 | 19.064 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044233 | 0.044233 | 0.044233 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553210 ave 553210 max 553210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553210 Ave neighs/atom = 138.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178997282704, Press = 0.570619129321516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1421000 -9086.0666 -9086.0666 -9215.5879 -9215.5879 250.56767 250.56767 94604.007 94604.007 -1294.2869 -1294.2869 1422000 -9086.8987 -9086.8987 -9219.2288 -9219.2288 256.00157 256.00157 94693.88 94693.88 534.50337 534.50337 Loop time of 18.1131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.209 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042581 | 0.042581 | 0.042581 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.82 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553518 ave 553518 max 553518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553518 Ave neighs/atom = 138.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17808648114, Press = 0.589891650255062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1422000 -9086.8987 -9086.8987 -9219.2288 -9219.2288 256.00157 256.00157 94693.88 94693.88 534.50337 534.50337 1423000 -9086.3476 -9086.3476 -9215.77 -9215.77 250.37633 250.37633 94627.907 94627.907 331.31015 331.31015 Loop time of 19.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.139 | 19.139 | 19.139 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044036 | 0.044036 | 0.044036 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552758 ave 552758 max 552758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552758 Ave neighs/atom = 138.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177779832718, Press = 0.557241051335887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1423000 -9086.3476 -9086.3476 -9215.77 -9215.77 250.37633 250.37633 94627.907 94627.907 331.31015 331.31015 1424000 -9085.0753 -9085.0753 -9215.1352 -9215.1352 251.60955 251.60955 94745.415 94745.415 -4493.1351 -4493.1351 Loop time of 19.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.316 | 19.316 | 19.316 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044417 | 0.044417 | 0.044417 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553310 ave 553310 max 553310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553310 Ave neighs/atom = 138.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176798474478, Press = 0.564819659524796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1424000 -9085.0753 -9085.0753 -9215.1352 -9215.1352 251.60955 251.60955 94745.415 94745.415 -4493.1351 -4493.1351 1425000 -9086.7273 -9086.7273 -9218.0856 -9218.0856 254.12157 254.12157 94679.861 94679.861 -2734.7599 -2734.7599 Loop time of 18.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.80 Other | | 0.02057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552558 ave 552558 max 552558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552558 Ave neighs/atom = 138.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176190591642, Press = 0.557254179691812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1425000 -9086.7273 -9086.7273 -9218.0856 -9218.0856 254.12157 254.12157 94679.861 94679.861 -2734.7599 -2734.7599 1426000 -9087.2781 -9087.2781 -9217.3771 -9217.3771 251.68528 251.68528 94602.361 94602.361 -1862.4712 -1862.4712 Loop time of 18.3231 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042835 | 0.042835 | 0.042835 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553202 ave 553202 max 553202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553202 Ave neighs/atom = 138.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17502933364, Press = 0.572593108039239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1426000 -9087.2781 -9087.2781 -9217.3771 -9217.3771 251.68528 251.68528 94602.361 94602.361 -1862.4712 -1862.4712 1427000 -9088.7139 -9088.7139 -9218.6746 -9218.6746 251.41775 251.41775 94607.513 94607.513 495.42486 495.42486 Loop time of 18.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.678 | 18.678 | 18.678 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043508 | 0.043508 | 0.043508 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553522 ave 553522 max 553522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553522 Ave neighs/atom = 138.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174569917196, Press = 0.587704011737897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1427000 -9088.7139 -9088.7139 -9218.6746 -9218.6746 251.41775 251.41775 94607.513 94607.513 495.42486 495.42486 1428000 -9085.5172 -9085.5172 -9216.6472 -9216.6472 253.67978 253.67978 94722.166 94722.166 -2553.1807 -2553.1807 Loop time of 19.2233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.340 hours/ns, 52.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.01 | 19.01 | 19.01 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.79 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553360 ave 553360 max 553360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553360 Ave neighs/atom = 138.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174852978199, Press = 0.586146065920375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1428000 -9085.5172 -9085.5172 -9216.6472 -9216.6472 253.67978 253.67978 94722.166 94722.166 -2553.1807 -2553.1807 1429000 -9085.7247 -9085.7247 -9217.2815 -9217.2815 254.50561 254.50561 94665.593 94665.593 -788.75562 -788.75562 Loop time of 19.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.86 | 18.86 | 18.86 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04373 | 0.04373 | 0.04373 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552580 ave 552580 max 552580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552580 Ave neighs/atom = 138.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173860045317, Press = 0.582197501597236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1429000 -9085.7247 -9085.7247 -9217.2815 -9217.2815 254.50561 254.50561 94665.593 94665.593 -788.75562 -788.75562 1430000 -9086.9887 -9086.9887 -9218.0068 -9218.0068 253.4635 253.4635 94658.652 94658.652 -1084.3647 -1084.3647 Loop time of 19.3037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.088 | 19.088 | 19.088 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04422 | 0.04422 | 0.04422 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553052 ave 553052 max 553052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553052 Ave neighs/atom = 138.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173586240416, Press = 0.559715208838232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1430000 -9086.9887 -9086.9887 -9218.0068 -9218.0068 253.4635 253.4635 94658.652 94658.652 -1084.3647 -1084.3647 1431000 -9087.0469 -9087.0469 -9217.8688 -9217.8688 253.08378 253.08378 94524.014 94524.014 2767.0032 2767.0032 Loop time of 18.2509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.04 | 18.04 | 18.04 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042886 | 0.042886 | 0.042886 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.82 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553242 ave 553242 max 553242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553242 Ave neighs/atom = 138.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17353550802, Press = 0.580353838991204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1431000 -9087.0469 -9087.0469 -9217.8688 -9217.8688 253.08378 253.08378 94524.014 94524.014 2767.0032 2767.0032 1432000 -9085.2538 -9085.2538 -9215.8107 -9215.8107 252.57112 252.57112 94582.887 94582.887 1131.2674 1131.2674 Loop time of 19.2073 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.335 hours/ns, 52.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553694 ave 553694 max 553694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553694 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173238226158, Press = 0.581924664373885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1432000 -9085.2538 -9085.2538 -9215.8107 -9215.8107 252.57112 252.57112 94582.887 94582.887 1131.2674 1131.2674 1433000 -9087.7586 -9087.7586 -9216.45 -9216.45 248.96229 248.96229 94640.045 94640.045 1031.4387 1031.4387 Loop time of 18.8169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.605 | 18.605 | 18.605 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043309 | 0.043309 | 0.043309 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553546 ave 553546 max 553546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553546 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172036647503, Press = 0.57523976942392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1433000 -9087.7586 -9087.7586 -9216.45 -9216.45 248.96229 248.96229 94640.045 94640.045 1031.4387 1031.4387 1434000 -9084.829 -9084.829 -9217.782 -9217.782 257.2066 257.2066 94729.756 94729.756 -1902.7459 -1902.7459 Loop time of 18.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.038 hours/ns, 55.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.928 | 17.928 | 17.928 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042262 | 0.042262 | 0.042262 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.82 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553008 ave 553008 max 553008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553008 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172112193022, Press = 0.5576946254166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1434000 -9084.829 -9084.829 -9217.782 -9217.782 257.2066 257.2066 94729.756 94729.756 -1902.7459 -1902.7459 1435000 -9087.1435 -9087.1435 -9217.0026 -9217.0026 251.22124 251.22124 94606.123 94606.123 5828.2212 5828.2212 Loop time of 18.9863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.773 | 18.773 | 18.773 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044016 | 0.044016 | 0.044016 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552580 ave 552580 max 552580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552580 Ave neighs/atom = 138.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172305436996, Press = 0.574561344663321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1435000 -9087.1435 -9087.1435 -9217.0026 -9217.0026 251.22124 251.22124 94606.123 94606.123 5828.2212 5828.2212 1436000 -9082.7026 -9082.7026 -9214.7996 -9214.7996 255.55073 255.55073 94636.794 94636.794 1470.6044 1470.6044 Loop time of 19.5344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.306 | 19.306 | 19.306 | 0.0 | 98.83 Neigh | 0.013114 | 0.013114 | 0.013114 | 0.0 | 0.07 Comm | 0.044233 | 0.044233 | 0.044233 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 0.78 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553416 ave 553416 max 553416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553416 Ave neighs/atom = 138.354 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17326914415, Press = 0.554105481820372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1436000 -9082.7026 -9082.7026 -9214.7996 -9214.7996 255.55073 255.55073 94636.794 94636.794 1470.6044 1470.6044 1437000 -9088.9018 -9088.9018 -9218.0807 -9218.0807 249.9053 249.9053 94680.129 94680.129 -2630.6981 -2630.6981 Loop time of 18.9309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.824 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.718 | 18.718 | 18.718 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043638 | 0.043638 | 0.043638 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553298 ave 553298 max 553298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553298 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173540771788, Press = 0.574628308462382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1437000 -9088.9018 -9088.9018 -9218.0807 -9218.0807 249.9053 249.9053 94680.129 94680.129 -2630.6981 -2630.6981 1438000 -9086.1885 -9086.1885 -9218.4932 -9218.4932 255.95237 255.95237 94612.453 94612.453 1097.1993 1097.1993 Loop time of 18.9086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.252 hours/ns, 52.886 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.79 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553050 ave 553050 max 553050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553050 Ave neighs/atom = 138.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174769120026, Press = 0.571597115198888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1438000 -9086.1885 -9086.1885 -9218.4932 -9218.4932 255.95237 255.95237 94612.453 94612.453 1097.1993 1097.1993 1439000 -9085.7416 -9085.7416 -9220.254 -9220.254 260.22334 260.22334 94628.265 94628.265 139.66944 139.66944 Loop time of 18.2586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.769 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.05 | 18.05 | 18.05 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042772 | 0.042772 | 0.042772 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553486 ave 553486 max 553486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553486 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174712595545, Press = 0.559071130104747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1439000 -9085.7416 -9085.7416 -9220.254 -9220.254 260.22334 260.22334 94628.265 94628.265 139.66944 139.66944 1440000 -9084.2254 -9084.2254 -9214.5418 -9214.5418 252.10584 252.10584 94561.58 94561.58 1682.1667 1682.1667 Loop time of 18.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044154 | 0.044154 | 0.044154 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553310 ave 553310 max 553310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553310 Ave neighs/atom = 138.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175810200013, Press = 0.570409500530962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1440000 -9084.2254 -9084.2254 -9214.5418 -9214.5418 252.10584 252.10584 94561.58 94561.58 1682.1667 1682.1667 1441000 -9088.8267 -9088.8267 -9219.7163 -9219.7163 253.21479 253.21479 94593.144 94593.144 4735.1551 4735.1551 Loop time of 18.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.584 ns/day, 5.235 hours/ns, 53.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.635 | 18.635 | 18.635 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553914 ave 553914 max 553914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553914 Ave neighs/atom = 138.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17554962862, Press = 0.578403646849845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1441000 -9088.8267 -9088.8267 -9219.7163 -9219.7163 253.21479 253.21479 94593.144 94593.144 4735.1551 4735.1551 1442000 -9084.5424 -9084.5424 -9217.6612 -9217.6612 257.52746 257.52746 94608.547 94608.547 243.50918 243.50918 Loop time of 18.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.419 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043451 | 0.043451 | 0.043451 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553728 ave 553728 max 553728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553728 Ave neighs/atom = 138.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175597842978, Press = 0.562011040157595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1442000 -9084.5424 -9084.5424 -9217.6612 -9217.6612 257.52746 257.52746 94608.547 94608.547 243.50918 243.50918 1443000 -9089.7024 -9089.7024 -9217.8246 -9217.8246 247.86111 247.86111 94657.088 94657.088 1689.1244 1689.1244 Loop time of 18.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.237 hours/ns, 53.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.642 | 18.642 | 18.642 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043626 | 0.043626 | 0.043626 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553414 ave 553414 max 553414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553414 Ave neighs/atom = 138.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174413061256, Press = 0.572486390146555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1443000 -9089.7024 -9089.7024 -9217.8246 -9217.8246 247.86111 247.86111 94657.088 94657.088 1689.1244 1689.1244 1444000 -9086.1895 -9086.1895 -9218.5577 -9218.5577 256.07529 256.07529 94637.788 94637.788 -43.162148 -43.162148 Loop time of 19.102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.889 | 18.889 | 18.889 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043685 | 0.043685 | 0.043685 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553070 ave 553070 max 553070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553070 Ave neighs/atom = 138.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17394972437, Press = 0.554270368520937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1444000 -9086.1895 -9086.1895 -9218.5577 -9218.5577 256.07529 256.07529 94637.788 94637.788 -43.162148 -43.162148 1445000 -9085.5181 -9085.5181 -9219.2054 -9219.2054 258.62724 258.62724 94690.709 94690.709 -2328.8455 -2328.8455 Loop time of 19.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043501 | 0.043501 | 0.043501 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553312 ave 553312 max 553312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553312 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172938749148, Press = 0.567060271786367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1445000 -9085.5181 -9085.5181 -9219.2054 -9219.2054 258.62724 258.62724 94690.709 94690.709 -2328.8455 -2328.8455 1446000 -9089.1814 -9089.1814 -9217.7984 -9217.7984 248.81823 248.81823 94675.048 94675.048 161.76767 161.76767 Loop time of 19.1406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.926 | 18.926 | 18.926 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043958 | 0.043958 | 0.043958 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552832 ave 552832 max 552832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552832 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17281370488, Press = 0.561107905206925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1446000 -9089.1814 -9089.1814 -9217.7984 -9217.7984 248.81823 248.81823 94675.048 94675.048 161.76767 161.76767 1447000 -9085.7789 -9085.7789 -9215.314 -9215.314 250.59457 250.59457 94696.087 94696.087 -625.41878 -625.41878 Loop time of 18.1279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042374 | 0.042374 | 0.042374 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.81 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553142 ave 553142 max 553142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553142 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173866526238, Press = 0.561055328478388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1447000 -9085.7789 -9085.7789 -9215.314 -9215.314 250.59457 250.59457 94696.087 94696.087 -625.41878 -625.41878 1448000 -9084.5718 -9084.5718 -9216.1915 -9216.1915 254.62724 254.62724 94641.282 94641.282 1228.4733 1228.4733 Loop time of 19.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.502 | 19.502 | 19.502 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044658 | 0.044658 | 0.044658 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552878 ave 552878 max 552878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552878 Ave neighs/atom = 138.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174444900281, Press = 0.559868182251987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1448000 -9084.5718 -9084.5718 -9216.1915 -9216.1915 254.62724 254.62724 94641.282 94641.282 1228.4733 1228.4733 1449000 -9089.3469 -9089.3469 -9219.5032 -9219.5032 251.79618 251.79618 94536.669 94536.669 958.48138 958.48138 Loop time of 18.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04314 | 0.04314 | 0.04314 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.80 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553440 ave 553440 max 553440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553440 Ave neighs/atom = 138.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175490419258, Press = 0.562516295199862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1449000 -9089.3469 -9089.3469 -9219.5032 -9219.5032 251.79618 251.79618 94536.669 94536.669 958.48138 958.48138 1450000 -9088.3961 -9088.3961 -9217.4137 -9217.4137 249.59332 249.59332 94577.207 94577.207 335.03404 335.03404 Loop time of 19.0388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.524 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.826 | 18.826 | 18.826 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043417 | 0.043417 | 0.043417 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553604 ave 553604 max 553604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553604 Ave neighs/atom = 138.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176272017928, Press = 0.547752706437463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1450000 -9088.3961 -9088.3961 -9217.4137 -9217.4137 249.59332 249.59332 94577.207 94577.207 335.03404 335.03404 1451000 -9084.1426 -9084.1426 -9215.5205 -9215.5205 254.15945 254.15945 94629.922 94629.922 175.19454 175.19454 Loop time of 18.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.084 hours/ns, 54.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.095 | 18.095 | 18.095 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042959 | 0.042959 | 0.042959 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.81 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553672 ave 553672 max 553672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553672 Ave neighs/atom = 138.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177192199331, Press = 0.570149818203812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1451000 -9084.1426 -9084.1426 -9215.5205 -9215.5205 254.15945 254.15945 94629.922 94629.922 175.19454 175.19454 1452000 -9088.761 -9088.761 -9219.2303 -9219.2303 252.40171 252.40171 94634.042 94634.042 -918.4094 -918.4094 Loop time of 18.7106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.499 | 18.499 | 18.499 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553298 ave 553298 max 553298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553298 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177469631454, Press = 0.562537252370282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1452000 -9088.761 -9088.761 -9219.2303 -9219.2303 252.40171 252.40171 94634.042 94634.042 -918.4094 -918.4094 1453000 -9090.0265 -9090.0265 -9221.4916 -9221.4916 254.32814 254.32814 94595.193 94595.193 -2084.5934 -2084.5934 Loop time of 18.9419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.793 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.73 | 18.73 | 18.73 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043573 | 0.043573 | 0.043573 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553178 ave 553178 max 553178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553178 Ave neighs/atom = 138.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177694880286, Press = 0.562183218188204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1453000 -9090.0265 -9090.0265 -9221.4916 -9221.4916 254.32814 254.32814 94595.193 94595.193 -2084.5934 -2084.5934 1454000 -9087.0924 -9087.0924 -9217.5325 -9217.5325 252.34516 252.34516 94675.681 94675.681 18.997857 18.997857 Loop time of 18.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.142 hours/ns, 54.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043232 | 0.043232 | 0.043232 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.80 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553678 ave 553678 max 553678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553678 Ave neighs/atom = 138.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176590907118, Press = 0.560938615247475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1454000 -9087.0924 -9087.0924 -9217.5325 -9217.5325 252.34516 252.34516 94675.681 94675.681 18.997857 18.997857 1455000 -9086.2516 -9086.2516 -9216.7946 -9216.7946 252.54428 252.54428 94728.213 94728.213 -2630.6679 -2630.6679 Loop time of 19.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.344 hours/ns, 51.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553088 ave 553088 max 553088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553088 Ave neighs/atom = 138.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177153710793, Press = 0.561315355227824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1455000 -9086.2516 -9086.2516 -9216.7946 -9216.7946 252.54428 252.54428 94728.213 94728.213 -2630.6679 -2630.6679 1456000 -9081.4939 -9081.4939 -9214.397 -9214.397 257.11008 257.11008 94631.493 94631.493 -1534.5058 -1534.5058 Loop time of 19.3546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.14 | 19.14 | 19.14 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044057 | 0.044057 | 0.044057 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.79 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552592 ave 552592 max 552592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552592 Ave neighs/atom = 138.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177868597803, Press = 0.558636247481948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1456000 -9081.4939 -9081.4939 -9214.397 -9214.397 257.11008 257.11008 94631.493 94631.493 -1534.5058 -1534.5058 1457000 -9083.0907 -9083.0907 -9216.8039 -9216.8039 258.67734 258.67734 94618.767 94618.767 2435.5106 2435.5106 Loop time of 18.7678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043252 | 0.043252 | 0.043252 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.79 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553454 ave 553454 max 553454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553454 Ave neighs/atom = 138.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178257263684, Press = 0.559721783258571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1457000 -9083.0907 -9083.0907 -9216.8039 -9216.8039 258.67734 258.67734 94618.767 94618.767 2435.5106 2435.5106 1458000 -9086.1418 -9086.1418 -9216.6185 -9216.6185 252.41595 252.41595 94597.149 94597.149 -474.57731 -474.57731 Loop time of 19.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.132 | 19.132 | 19.132 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.78 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553410 ave 553410 max 553410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553410 Ave neighs/atom = 138.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178069091946, Press = 0.564924972713481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1458000 -9086.1418 -9086.1418 -9216.6185 -9216.6185 252.41595 252.41595 94597.149 94597.149 -474.57731 -474.57731 1459000 -9090.8649 -9090.8649 -9219.8163 -9219.8163 249.46538 249.46538 94609.311 94609.311 -830.09429 -830.09429 Loop time of 18.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.949 | 17.949 | 17.949 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042727 | 0.042727 | 0.042727 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553448 ave 553448 max 553448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553448 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177924457749, Press = 0.554036295040589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1459000 -9090.8649 -9090.8649 -9219.8163 -9219.8163 249.46538 249.46538 94609.311 94609.311 -830.09429 -830.09429 1460000 -9085.0626 -9085.0626 -9217.4292 -9217.4292 256.07232 256.07232 94593.621 94593.621 -2905.0894 -2905.0894 Loop time of 18.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553234 ave 553234 max 553234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553234 Ave neighs/atom = 138.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176942504582, Press = 0.541845692133901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1460000 -9085.0626 -9085.0626 -9217.4292 -9217.4292 256.07232 256.07232 94593.621 94593.621 -2905.0894 -2905.0894 1461000 -9094.6359 -9094.6359 -9220.0458 -9220.0458 242.61384 242.61384 94640.324 94640.324 113.28925 113.28925 Loop time of 19.2317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 51.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045799 | 0.045799 | 0.045799 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553302 ave 553302 max 553302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553302 Ave neighs/atom = 138.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176225631298, Press = 0.55751362522534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1461000 -9094.6359 -9094.6359 -9220.0458 -9220.0458 242.61384 242.61384 94640.324 94640.324 113.28925 113.28925 1462000 -9085.1308 -9085.1308 -9217.125 -9217.125 255.35171 255.35171 94618.179 94618.179 550.0693 550.0693 Loop time of 19.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.798 | 18.798 | 18.798 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043758 | 0.043758 | 0.043758 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553196 ave 553196 max 553196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553196 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175607720383, Press = 0.572030878588603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1462000 -9085.1308 -9085.1308 -9217.125 -9217.125 255.35171 255.35171 94618.179 94618.179 550.0693 550.0693 1463000 -9087.0677 -9087.0677 -9217.0569 -9217.0569 251.4728 251.4728 94659.107 94659.107 263.49552 263.49552 Loop time of 18.832 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.101 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553248 ave 553248 max 553248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553248 Ave neighs/atom = 138.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175630262407, Press = 0.561970211691285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1463000 -9087.0677 -9087.0677 -9217.0569 -9217.0569 251.4728 251.4728 94659.107 94659.107 263.49552 263.49552 1464000 -9090.4323 -9090.4323 -9220.6118 -9220.6118 251.84117 251.84117 94694.359 94694.359 -1867.7843 -1867.7843 Loop time of 18.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.668 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.774 | 18.774 | 18.774 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043671 | 0.043671 | 0.043671 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552932 ave 552932 max 552932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552932 Ave neighs/atom = 138.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175406866366, Press = 0.553799721575314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1464000 -9090.4323 -9090.4323 -9220.6118 -9220.6118 251.84117 251.84117 94694.359 94694.359 -1867.7843 -1867.7843 1465000 -9089.2605 -9089.2605 -9218.1484 -9218.1484 249.34235 249.34235 94610.101 94610.101 1178.8567 1178.8567 Loop time of 18.3472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.138 | 18.138 | 18.138 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042931 | 0.042931 | 0.042931 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.81 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552830 ave 552830 max 552830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552830 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17548332496, Press = 0.561011323462282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1465000 -9089.2605 -9089.2605 -9218.1484 -9218.1484 249.34235 249.34235 94610.101 94610.101 1178.8567 1178.8567 1466000 -9086.4073 -9086.4073 -9217.4754 -9217.4754 253.56012 253.56012 94673.267 94673.267 1574.7151 1574.7151 Loop time of 18.8403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.627 | 18.627 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044351 | 0.044351 | 0.044351 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553398 ave 553398 max 553398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553398 Ave neighs/atom = 138.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175956408641, Press = 0.549242529509768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1466000 -9086.4073 -9086.4073 -9217.4754 -9217.4754 253.56012 253.56012 94673.267 94673.267 1574.7151 1574.7151 1467000 -9088.0692 -9088.0692 -9218.3204 -9218.3204 251.97984 251.97984 94649.837 94649.837 628.40262 628.40262 Loop time of 19.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.322 | 19.322 | 19.322 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.78 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552922 ave 552922 max 552922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552922 Ave neighs/atom = 138.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175010703726, Press = 0.556669905672898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1467000 -9088.0692 -9088.0692 -9218.3204 -9218.3204 251.97984 251.97984 94649.837 94649.837 628.40262 628.40262 1468000 -9084.6461 -9084.6461 -9215.165 -9215.165 252.4975 252.4975 94622.738 94622.738 834.74369 834.74369 Loop time of 18.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.046 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.639 | 18.639 | 18.639 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043577 | 0.043577 | 0.043577 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553058 ave 553058 max 553058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553058 Ave neighs/atom = 138.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174337363043, Press = 0.552983295346712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1468000 -9084.6461 -9084.6461 -9215.165 -9215.165 252.4975 252.4975 94622.738 94622.738 834.74369 834.74369 1469000 -9091.7612 -9091.7612 -9218.7494 -9218.7494 245.66716 245.66716 94697.164 94697.164 1036.7257 1036.7257 Loop time of 18.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.246 | 18.246 | 18.246 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553358 ave 553358 max 553358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553358 Ave neighs/atom = 138.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173254752946, Press = 0.549224416404938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1469000 -9091.7612 -9091.7612 -9218.7494 -9218.7494 245.66716 245.66716 94697.164 94697.164 1036.7257 1036.7257 1470000 -9085.9087 -9085.9087 -9218.7704 -9218.7704 257.02991 257.02991 94631.414 94631.414 2843.3696 2843.3696 Loop time of 19.1783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.79 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552846 ave 552846 max 552846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552846 Ave neighs/atom = 138.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173103422408, Press = 0.553114489089875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1470000 -9085.9087 -9085.9087 -9218.7704 -9218.7704 257.02991 257.02991 94631.414 94631.414 2843.3696 2843.3696 1471000 -9086.829 -9086.829 -9216.1334 -9216.1334 250.14816 250.14816 94699.037 94699.037 322.19106 322.19106 Loop time of 19.0947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553112 ave 553112 max 553112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553112 Ave neighs/atom = 138.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172870124179, Press = 0.554538079644723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1471000 -9086.829 -9086.829 -9216.1334 -9216.1334 250.14816 250.14816 94699.037 94699.037 322.19106 322.19106 1472000 -9087.1995 -9087.1995 -9216.7102 -9216.7102 250.54711 250.54711 94665.257 94665.257 -519.71092 -519.71092 Loop time of 18.881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043545 | 0.043545 | 0.043545 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552834 ave 552834 max 552834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552834 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172520672458, Press = 0.557902059047508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1472000 -9087.1995 -9087.1995 -9216.7102 -9216.7102 250.54711 250.54711 94665.257 94665.257 -519.71092 -519.71092 1473000 -9088.4859 -9088.4859 -9217.0534 -9217.0534 248.72246 248.72246 94650.673 94650.673 892.41182 892.41182 Loop time of 18.8093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553142 ave 553142 max 553142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553142 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17124115098, Press = 0.551733738188605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1473000 -9088.4859 -9088.4859 -9217.0534 -9217.0534 248.72246 248.72246 94650.673 94650.673 892.41182 892.41182 1474000 -9085.4646 -9085.4646 -9216.7727 -9216.7727 254.02438 254.02438 94636.539 94636.539 732.88483 732.88483 Loop time of 18.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.221 hours/ns, 53.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043499 | 0.043499 | 0.043499 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553140 ave 553140 max 553140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553140 Ave neighs/atom = 138.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171251285459, Press = 0.560134506376742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1474000 -9085.4646 -9085.4646 -9216.7727 -9216.7727 254.02438 254.02438 94636.539 94636.539 732.88483 732.88483 1475000 -9088.566 -9088.566 -9218.2179 -9218.2179 250.82036 250.82036 94609.473 94609.473 756.75379 756.75379 Loop time of 18.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.226 | 18.226 | 18.226 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043103 | 0.043103 | 0.043103 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553376 ave 553376 max 553376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553376 Ave neighs/atom = 138.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171907570306, Press = 0.538202460180545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1475000 -9088.566 -9088.566 -9218.2179 -9218.2179 250.82036 250.82036 94609.473 94609.473 756.75379 756.75379 1476000 -9089.7606 -9089.7606 -9219.3611 -9219.3611 250.72088 250.72088 94662.542 94662.542 -1635.0213 -1635.0213 Loop time of 19.4434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.228 | 19.228 | 19.228 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044123 | 0.044123 | 0.044123 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553388 ave 553388 max 553388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553388 Ave neighs/atom = 138.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172424405716, Press = 0.546066189733888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1476000 -9089.7606 -9089.7606 -9219.3611 -9219.3611 250.72088 250.72088 94662.542 94662.542 -1635.0213 -1635.0213 1477000 -9085.7384 -9085.7384 -9219.2017 -9219.2017 258.19375 258.19375 94641.653 94641.653 -1173.8687 -1173.8687 Loop time of 19.3897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043963 | 0.043963 | 0.043963 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553120 ave 553120 max 553120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553120 Ave neighs/atom = 138.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.171983487543, Press = 0.543640860725487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1477000 -9085.7384 -9085.7384 -9219.2017 -9219.2017 258.19375 258.19375 94641.653 94641.653 -1173.8687 -1173.8687 1478000 -9086.4315 -9086.4315 -9216.6533 -9216.6533 251.92281 251.92281 94673.338 94673.338 -2467.7399 -2467.7399 Loop time of 18.4628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.129 hours/ns, 54.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043262 | 0.043262 | 0.043262 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553130 ave 553130 max 553130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553130 Ave neighs/atom = 138.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171888176041, Press = 0.540452632420893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1478000 -9086.4315 -9086.4315 -9216.6533 -9216.6533 251.92281 251.92281 94673.338 94673.338 -2467.7399 -2467.7399 1479000 -9089.3636 -9089.3636 -9220.8426 -9220.8426 254.35495 254.35495 94704.908 94704.908 -704.75041 -704.75041 Loop time of 18.3899 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.181 | 18.181 | 18.181 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.80 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552860 ave 552860 max 552860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552860 Ave neighs/atom = 138.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.171869152954, Press = 0.538688009063066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1479000 -9089.3636 -9089.3636 -9220.8426 -9220.8426 254.35495 254.35495 94704.908 94704.908 -704.75041 -704.75041 1480000 -9088.3622 -9088.3622 -9221.0206 -9221.0206 256.63663 256.63663 94600.167 94600.167 733.36987 733.36987 Loop time of 19.1817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.133 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043912 | 0.043912 | 0.043912 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15287 | 0.15287 | 0.15287 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552826 ave 552826 max 552826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552826 Ave neighs/atom = 138.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.172736773549, Press = 0.529777367652694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1480000 -9088.3622 -9088.3622 -9221.0206 -9221.0206 256.63663 256.63663 94600.167 94600.167 733.36987 733.36987 1481000 -9084.649 -9084.649 -9216.315 -9216.315 254.71679 254.71679 94674.844 94674.844 -913.869 -913.869 Loop time of 19.0134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.8 | 18.8 | 18.8 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043852 | 0.043852 | 0.043852 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553586 ave 553586 max 553586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553586 Ave neighs/atom = 138.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173443779319, Press = 0.547860756519479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1481000 -9084.649 -9084.649 -9216.315 -9216.315 254.71679 254.71679 94674.844 94674.844 -913.869 -913.869 1482000 -9083.1263 -9083.1263 -9215.2504 -9215.2504 255.60315 255.60315 94641.894 94641.894 812.04419 812.04419 Loop time of 18.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.81 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553066 ave 553066 max 553066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553066 Ave neighs/atom = 138.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173698253024, Press = 0.544317237962184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1482000 -9083.1263 -9083.1263 -9215.2504 -9215.2504 255.60315 255.60315 94641.894 94641.894 812.04419 812.04419 1483000 -9088.3201 -9088.3201 -9218.9107 -9218.9107 252.63649 252.63649 94607.747 94607.747 -181.28094 -181.28094 Loop time of 18.474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.130 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043277 | 0.043277 | 0.043277 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552926 ave 552926 max 552926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552926 Ave neighs/atom = 138.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174742640778, Press = 0.521257529959606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1483000 -9088.3201 -9088.3201 -9218.9107 -9218.9107 252.63649 252.63649 94607.747 94607.747 -181.28094 -181.28094 1484000 -9083.7464 -9083.7464 -9216.5222 -9216.5222 256.86384 256.86384 94670.708 94670.708 -2959.5008 -2959.5008 Loop time of 18.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.053 hours/ns, 54.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.985 | 17.985 | 17.985 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042467 | 0.042467 | 0.042467 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.81 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553414 ave 553414 max 553414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553414 Ave neighs/atom = 138.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175283442444, Press = 0.544672520099069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1484000 -9083.7464 -9083.7464 -9216.5222 -9216.5222 256.86384 256.86384 94670.708 94670.708 -2959.5008 -2959.5008 1485000 -9090.3538 -9090.3538 -9218.8804 -9218.8804 248.64341 248.64341 94665.749 94665.749 -3365.5843 -3365.5843 Loop time of 17.6774 on 1 procs for 1000 steps with 4000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.569 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042367 | 0.042367 | 0.042367 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.83 Other | | 0.01816 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552764 ave 552764 max 552764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552764 Ave neighs/atom = 138.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175195953408, Press = 0.514033442896438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1485000 -9090.3538 -9090.3538 -9218.8804 -9218.8804 248.64341 248.64341 94665.749 94665.749 -3365.5843 -3365.5843 1486000 -9085.4936 -9085.4936 -9217.6892 -9217.6892 255.74134 255.74134 94683.654 94683.654 119.82765 119.82765 Loop time of 18.5837 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.373 | 18.373 | 18.373 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043265 | 0.043265 | 0.043265 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553048 ave 553048 max 553048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553048 Ave neighs/atom = 138.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175197877517, Press = 0.519097491971108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1486000 -9085.4936 -9085.4936 -9217.6892 -9217.6892 255.74134 255.74134 94683.654 94683.654 119.82765 119.82765 1487000 -9089.013 -9089.013 -9218.2865 -9218.2865 250.08833 250.08833 94618.133 94618.133 833.13708 833.13708 Loop time of 18.495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.285 | 18.285 | 18.285 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.80 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552944 ave 552944 max 552944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552944 Ave neighs/atom = 138.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175581749037, Press = 0.540230990966073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1487000 -9089.013 -9089.013 -9218.2865 -9218.2865 250.08833 250.08833 94618.133 94618.133 833.13708 833.13708 1488000 -9091.8112 -9091.8112 -9219.916 -9219.916 247.82751 247.82751 94600.475 94600.475 1529.3913 1529.3913 Loop time of 19.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.826 | 18.826 | 18.826 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043626 | 0.043626 | 0.043626 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.79 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553492 ave 553492 max 553492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553492 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175691505867, Press = 0.525475717629772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1488000 -9091.8112 -9091.8112 -9219.916 -9219.916 247.82751 247.82751 94600.475 94600.475 1529.3913 1529.3913 1489000 -9085.8195 -9085.8195 -9215.6321 -9215.6321 251.13123 251.13123 94600.927 94600.927 -453.58012 -453.58012 Loop time of 18.8415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.234 hours/ns, 53.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.63 | 18.63 | 18.63 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043376 | 0.043376 | 0.043376 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553356 ave 553356 max 553356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553356 Ave neighs/atom = 138.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174793162558, Press = 0.540317541534297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1489000 -9085.8195 -9085.8195 -9215.6321 -9215.6321 251.13123 251.13123 94600.927 94600.927 -453.58012 -453.58012 1490000 -9087.1042 -9087.1042 -9218.4657 -9218.4657 254.12784 254.12784 94678.606 94678.606 -171.38253 -171.38253 Loop time of 19.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553452 ave 553452 max 553452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553452 Ave neighs/atom = 138.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174503288471, Press = 0.53694735261748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1490000 -9087.1042 -9087.1042 -9218.4657 -9218.4657 254.12784 254.12784 94678.606 94678.606 -171.38253 -171.38253 1491000 -9084.6239 -9084.6239 -9217.0912 -9217.0912 256.26705 256.26705 94697.827 94697.827 280.56967 280.56967 Loop time of 18.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.746 | 18.746 | 18.746 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553070 ave 553070 max 553070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553070 Ave neighs/atom = 138.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.174837581615, Press = 0.529567823184345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1491000 -9084.6239 -9084.6239 -9217.0912 -9217.0912 256.26705 256.26705 94697.827 94697.827 280.56967 280.56967 1492000 -9085.5613 -9085.5613 -9217.3172 -9217.3172 254.89065 254.89065 94747.132 94747.132 -3789.7592 -3789.7592 Loop time of 17.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.992 hours/ns, 55.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.764 | 17.764 | 17.764 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 0.82 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552782 ave 552782 max 552782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552782 Ave neighs/atom = 138.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175370780281, Press = 0.533851560932053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1492000 -9085.5613 -9085.5613 -9217.3172 -9217.3172 254.89065 254.89065 94747.132 94747.132 -3789.7592 -3789.7592 1493000 -9087.8823 -9087.8823 -9217.7797 -9217.7797 251.29536 251.29536 94653.928 94653.928 994.40987 994.40987 Loop time of 19.21 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.996 | 18.996 | 18.996 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043905 | 0.043905 | 0.043905 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552450 ave 552450 max 552450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552450 Ave neighs/atom = 138.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176203231146, Press = 0.528841622840142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1493000 -9087.8823 -9087.8823 -9217.7797 -9217.7797 251.29536 251.29536 94653.928 94653.928 994.40987 994.40987 1494000 -9087.9217 -9087.9217 -9219.535 -9219.535 254.61491 254.61491 94646.949 94646.949 805.8507 805.8507 Loop time of 18.2509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.041 | 18.041 | 18.041 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043006 | 0.043006 | 0.043006 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553312 ave 553312 max 553312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553312 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176448071728, Press = 0.519420838029336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1494000 -9087.9217 -9087.9217 -9219.535 -9219.535 254.61491 254.61491 94646.949 94646.949 805.8507 805.8507 1495000 -9082.7941 -9082.7941 -9215.3424 -9215.3424 256.42381 256.42381 94632.232 94632.232 620.22269 620.22269 Loop time of 18.9046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.251 hours/ns, 52.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.692 | 18.692 | 18.692 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043502 | 0.043502 | 0.043502 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553098 ave 553098 max 553098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553098 Ave neighs/atom = 138.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177445116576, Press = 0.518795189461039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1495000 -9082.7941 -9082.7941 -9215.3424 -9215.3424 256.42381 256.42381 94632.232 94632.232 620.22269 620.22269 1496000 -9088.9832 -9088.9832 -9218.925 -9218.925 251.38127 251.38127 94593.201 94593.201 1282.8754 1282.8754 Loop time of 18.7776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553300 ave 553300 max 553300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553300 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177906450784, Press = 0.527055934776576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1496000 -9088.9832 -9088.9832 -9218.925 -9218.925 251.38127 251.38127 94593.201 94593.201 1282.8754 1282.8754 1497000 -9088.4126 -9088.4126 -9219.4675 -9219.4675 253.53473 253.53473 94651.059 94651.059 909.98643 909.98643 Loop time of 19.3845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.155 | 19.155 | 19.155 | 0.0 | 98.82 Neigh | 0.014775 | 0.014775 | 0.014775 | 0.0 | 0.08 Comm | 0.044097 | 0.044097 | 0.044097 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.78 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552564 ave 552564 max 552564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552564 Ave neighs/atom = 138.141 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178386234298, Press = 0.527912457151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1497000 -9088.4126 -9088.4126 -9219.4675 -9219.4675 253.53473 253.53473 94651.059 94651.059 909.98643 909.98643 1498000 -9086.6125 -9086.6125 -9215.1005 -9215.1005 248.56884 248.56884 94644.436 94644.436 315.37943 315.37943 Loop time of 19.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553030 ave 553030 max 553030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553030 Ave neighs/atom = 138.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177325989447, Press = 0.536122387757366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1498000 -9086.6125 -9086.6125 -9215.1005 -9215.1005 248.56884 248.56884 94644.436 94644.436 315.37943 315.37943 1499000 -9089.063 -9089.063 -9217.4413 -9217.4413 248.35648 248.35648 94677.366 94677.366 186.94676 186.94676 Loop time of 18.5378 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043214 | 0.043214 | 0.043214 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.80 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553134 ave 553134 max 553134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553134 Ave neighs/atom = 138.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176715344331, Press = 0.526892865631619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1499000 -9089.063 -9089.063 -9217.4413 -9217.4413 248.35648 248.35648 94677.366 94677.366 186.94676 186.94676 1500000 -9086.6338 -9086.6338 -9217.6419 -9217.6419 253.44412 253.44412 94700.037 94700.037 -829.94784 -829.94784 Loop time of 18.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.246 | 18.246 | 18.246 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553364 ave 553364 max 553364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553364 Ave neighs/atom = 138.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177681475505, Press = 0.528343332590708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1500000 -9086.6338 -9086.6338 -9217.6419 -9217.6419 253.44412 253.44412 94700.037 94700.037 -829.94784 -829.94784 1501000 -9090.9971 -9090.9971 -9221.3953 -9221.3953 252.26412 252.26412 94654.416 94654.416 645.40165 645.40165 Loop time of 19.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 4.367 ns/day, 5.496 hours/ns, 50.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.57 | 19.57 | 19.57 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044505 | 0.044505 | 0.044505 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.77 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552826 ave 552826 max 552826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552826 Ave neighs/atom = 138.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176688960587, Press = 0.523140483993788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1501000 -9090.9971 -9090.9971 -9221.3953 -9221.3953 252.26412 252.26412 94654.416 94654.416 645.40165 645.40165 1502000 -9087.9722 -9087.9722 -9218.7936 -9218.7936 253.08284 253.08284 94631.679 94631.679 1713.9224 1713.9224 Loop time of 19.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.882 | 18.882 | 18.882 | 0.0 | 98.79 Neigh | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.10 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553126 ave 553126 max 553126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553126 Ave neighs/atom = 138.281 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17730261513, Press = 0.531603449405691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1502000 -9087.9722 -9087.9722 -9218.7936 -9218.7936 253.08284 253.08284 94631.679 94631.679 1713.9224 1713.9224 1503000 -9081.7255 -9081.7255 -9214.2965 -9214.2965 256.46747 256.46747 94672.207 94672.207 -569.72877 -569.72877 Loop time of 18.6934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.482 | 18.482 | 18.482 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043302 | 0.043302 | 0.043302 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.80 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553370 ave 553370 max 553370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553370 Ave neighs/atom = 138.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177808010922, Press = 0.531776742029662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1503000 -9081.7255 -9081.7255 -9214.2965 -9214.2965 256.46747 256.46747 94672.207 94672.207 -569.72877 -569.72877 1504000 -9089.1609 -9089.1609 -9217.7172 -9217.7172 248.70077 248.70077 94625.278 94625.278 2561.7984 2561.7984 Loop time of 18.677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553366 ave 553366 max 553366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553366 Ave neighs/atom = 138.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178624506219, Press = 0.535237470468242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1504000 -9089.1609 -9089.1609 -9217.7172 -9217.7172 248.70077 248.70077 94625.278 94625.278 2561.7984 2561.7984 1505000 -9088.6614 -9088.6614 -9218.5809 -9218.5809 251.3382 251.3382 94628.532 94628.532 -1163.0885 -1163.0885 Loop time of 18.4019 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.192 | 18.192 | 18.192 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.81 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552972 ave 552972 max 552972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552972 Ave neighs/atom = 138.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178461421141, Press = 0.525071392446301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1505000 -9088.6614 -9088.6614 -9218.5809 -9218.5809 251.3382 251.3382 94628.532 94628.532 -1163.0885 -1163.0885 1506000 -9088.3764 -9088.3764 -9219.1312 -9219.1312 252.95403 252.95403 94663.541 94663.541 -184.31596 -184.31596 Loop time of 18.2295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.021 | 18.021 | 18.021 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553080 ave 553080 max 553080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553080 Ave neighs/atom = 138.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177647651311, Press = 0.534224916146998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1506000 -9088.3764 -9088.3764 -9219.1312 -9219.1312 252.95403 252.95403 94663.541 94663.541 -184.31596 -184.31596 1507000 -9092.1836 -9092.1836 -9220.3786 -9220.3786 248.00176 248.00176 94570.205 94570.205 830.97704 830.97704 Loop time of 19.687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.469 hours/ns, 50.795 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.47 | 19.47 | 19.47 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044673 | 0.044673 | 0.044673 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553100 ave 553100 max 553100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553100 Ave neighs/atom = 138.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177253487304, Press = 0.540457825590369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1507000 -9092.1836 -9092.1836 -9220.3786 -9220.3786 248.00176 248.00176 94570.205 94570.205 830.97704 830.97704 1508000 -9085.429 -9085.429 -9215.6092 -9215.6092 251.8424 251.8424 94605.653 94605.653 -1241.3381 -1241.3381 Loop time of 17.9852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.777 | 17.777 | 17.777 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.82 Other | | 0.01815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553544 ave 553544 max 553544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553544 Ave neighs/atom = 138.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176195050713, Press = 0.528057209011386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1508000 -9085.429 -9085.429 -9215.6092 -9215.6092 251.8424 251.8424 94605.653 94605.653 -1241.3381 -1241.3381 1509000 -9087.461 -9087.461 -9218.4444 -9218.4444 253.3962 253.3962 94641.212 94641.212 -1632.9675 -1632.9675 Loop time of 19.5756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.438 hours/ns, 51.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.359 | 19.359 | 19.359 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044693 | 0.044693 | 0.044693 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.78 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553484 ave 553484 max 553484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553484 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176216753857, Press = 0.515359163751938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1509000 -9087.461 -9087.461 -9218.4444 -9218.4444 253.3962 253.3962 94641.212 94641.212 -1632.9675 -1632.9675 1510000 -9082.2279 -9082.2279 -9214.455 -9214.455 255.80228 255.80228 94625.863 94625.863 931.14601 931.14601 Loop time of 18.6931 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.482 | 18.482 | 18.482 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.23 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553232 ave 553232 max 553232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553232 Ave neighs/atom = 138.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176540981736, Press = 0.537006827542309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1510000 -9082.2279 -9082.2279 -9214.455 -9214.455 255.80228 255.80228 94625.863 94625.863 931.14601 931.14601 1511000 -9089.6542 -9089.6542 -9220.5997 -9220.5997 253.32305 253.32305 94640.808 94640.808 1495.426 1495.426 Loop time of 19.7484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.637 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.531 | 19.531 | 19.531 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044955 | 0.044955 | 0.044955 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.78 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553212 ave 553212 max 553212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553212 Ave neighs/atom = 138.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177425504357, Press = 0.544369350902169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1511000 -9089.6542 -9089.6542 -9220.5997 -9220.5997 253.32305 253.32305 94640.808 94640.808 1495.426 1495.426 1512000 -9088.384 -9088.384 -9219.777 -9219.777 254.18867 254.18867 94680.978 94680.978 564.00777 564.00777 Loop time of 18.4638 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14881 | 0.14881 | 0.14881 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553214 ave 553214 max 553214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553214 Ave neighs/atom = 138.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178625742341, Press = 0.538467229691502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1512000 -9088.384 -9088.384 -9219.777 -9219.777 254.18867 254.18867 94680.978 94680.978 564.00777 564.00777 1513000 -9085.0445 -9085.0445 -9218.1576 -9218.1576 257.51645 257.51645 94655.899 94655.899 -829.29457 -829.29457 Loop time of 18.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.746 | 18.746 | 18.746 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552950 ave 552950 max 552950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552950 Ave neighs/atom = 138.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179024498696, Press = 0.531155092497021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1513000 -9085.0445 -9085.0445 -9218.1576 -9218.1576 257.51645 257.51645 94655.899 94655.899 -829.29457 -829.29457 1514000 -9088.2794 -9088.2794 -9218.1397 -9218.1397 251.22369 251.22369 94729.162 94729.162 -1370.7362 -1370.7362 Loop time of 19.208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.994 | 18.994 | 18.994 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044185 | 0.044185 | 0.044185 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553164 ave 553164 max 553164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553164 Ave neighs/atom = 138.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17916464945, Press = 0.521520950925641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1514000 -9088.2794 -9088.2794 -9218.1397 -9218.1397 251.22369 251.22369 94729.162 94729.162 -1370.7362 -1370.7362 1515000 -9087.3743 -9087.3743 -9217.788 -9217.788 252.29418 252.29418 94695.262 94695.262 910.61873 910.61873 Loop time of 19.2905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.075 | 19.075 | 19.075 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044359 | 0.044359 | 0.044359 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552618 ave 552618 max 552618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552618 Ave neighs/atom = 138.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179321237853, Press = 0.5240447093104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1515000 -9087.3743 -9087.3743 -9217.788 -9217.788 252.29418 252.29418 94695.262 94695.262 910.61873 910.61873 1516000 -9083.8975 -9083.8975 -9217.3911 -9217.3911 258.25245 258.25245 94644.422 94644.422 -1997.0092 -1997.0092 Loop time of 19.4156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.505 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.201 | 19.201 | 19.201 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552948 ave 552948 max 552948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552948 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179313436117, Press = 0.510536735187077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1516000 -9083.8975 -9083.8975 -9217.3911 -9217.3911 258.25245 258.25245 94644.422 94644.422 -1997.0092 -1997.0092 1517000 -9088.3608 -9088.3608 -9222.2882 -9222.2882 259.09171 259.09171 94693.616 94693.616 -2723.9547 -2723.9547 Loop time of 19.3388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.372 hours/ns, 51.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.124 | 19.124 | 19.124 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044333 | 0.044333 | 0.044333 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.78 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553198 ave 553198 max 553198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553198 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179042589319, Press = 0.517269947446139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1517000 -9088.3608 -9088.3608 -9222.2882 -9222.2882 259.09171 259.09171 94693.616 94693.616 -2723.9547 -2723.9547 1518000 -9086.4775 -9086.4775 -9216.5374 -9216.5374 251.60963 251.60963 94652.944 94652.944 -2251.5606 -2251.5606 Loop time of 19.0018 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.788 | 18.788 | 18.788 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043725 | 0.043725 | 0.043725 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552862 ave 552862 max 552862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552862 Ave neighs/atom = 138.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177893055224, Press = 0.526851088738655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1518000 -9086.4775 -9086.4775 -9216.5374 -9216.5374 251.60963 251.60963 94652.944 94652.944 -2251.5606 -2251.5606 1519000 -9091.0953 -9091.0953 -9218.368 -9218.368 246.21778 246.21778 94617.497 94617.497 -2625.3406 -2625.3406 Loop time of 18.809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.225 hours/ns, 53.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043595 | 0.043595 | 0.043595 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.80 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553212 ave 553212 max 553212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553212 Ave neighs/atom = 138.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17721961357, Press = 0.535285388335232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1519000 -9091.0953 -9091.0953 -9218.368 -9218.368 246.21778 246.21778 94617.497 94617.497 -2625.3406 -2625.3406 1520000 -9085.0652 -9085.0652 -9215.461 -9215.461 252.25944 252.25944 94643.214 94643.214 1089.4925 1089.4925 Loop time of 19.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.78 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553312 ave 553312 max 553312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553312 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176527500394, Press = 0.535773928899884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1520000 -9085.0652 -9085.0652 -9215.461 -9215.461 252.25944 252.25944 94643.214 94643.214 1089.4925 1089.4925 1521000 -9085.6862 -9085.6862 -9218.7861 -9218.7861 257.49065 257.49065 94576.781 94576.781 -329.85731 -329.85731 Loop time of 18.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.568 | 18.568 | 18.568 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043543 | 0.043543 | 0.043543 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553192 ave 553192 max 553192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553192 Ave neighs/atom = 138.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176786879063, Press = 0.519391202671383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1521000 -9085.6862 -9085.6862 -9218.7861 -9218.7861 257.49065 257.49065 94576.781 94576.781 -329.85731 -329.85731 1522000 -9087.0857 -9087.0857 -9215.3684 -9215.3684 248.17165 248.17165 94617.382 94617.382 976.08205 976.08205 Loop time of 18.5628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.156 hours/ns, 53.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042982 | 0.042982 | 0.042982 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553694 ave 553694 max 553694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553694 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177116204762, Press = 0.523772553979107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1522000 -9087.0857 -9087.0857 -9215.3684 -9215.3684 248.17165 248.17165 94617.382 94617.382 976.08205 976.08205 1523000 -9085.6285 -9085.6285 -9217.0292 -9217.0292 254.20357 254.20357 94632.68 94632.68 -1676.0227 -1676.0227 Loop time of 18.6856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043214 | 0.043214 | 0.043214 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553274 ave 553274 max 553274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553274 Ave neighs/atom = 138.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178423650866, Press = 0.522301236165829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1523000 -9085.6285 -9085.6285 -9217.0292 -9217.0292 254.20357 254.20357 94632.68 94632.68 -1676.0227 -1676.0227 1524000 -9087.149 -9087.149 -9218.2861 -9218.2861 253.69354 253.69354 94652.919 94652.919 -2039.7954 -2039.7954 Loop time of 18.6196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043157 | 0.043157 | 0.043157 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553152 ave 553152 max 553152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553152 Ave neighs/atom = 138.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178660241574, Press = 0.522205170732746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1524000 -9087.149 -9087.149 -9218.2861 -9218.2861 253.69354 253.69354 94652.919 94652.919 -2039.7954 -2039.7954 1525000 -9079.9248 -9079.9248 -9215.0782 -9215.0782 261.46351 261.46351 94618.741 94618.741 -135.25908 -135.25908 Loop time of 18.9258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.78 Neigh | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.10 Comm | 0.043696 | 0.043696 | 0.043696 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.79 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553114 ave 553114 max 553114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553114 Ave neighs/atom = 138.279 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179427645271, Press = 0.520397175398264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1525000 -9079.9248 -9079.9248 -9215.0782 -9215.0782 261.46351 261.46351 94618.741 94618.741 -135.25908 -135.25908 1526000 -9087.228 -9087.228 -9219.5623 -9219.5623 256.00959 256.00959 94556.243 94556.243 2739.5422 2739.5422 Loop time of 19.1622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.82 Neigh | 0.013061 | 0.013061 | 0.013061 | 0.0 | 0.07 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 0.79 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553112 ave 553112 max 553112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553112 Ave neighs/atom = 138.278 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180357510528, Press = 0.528425338885889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1526000 -9087.228 -9087.228 -9219.5623 -9219.5623 256.00959 256.00959 94556.243 94556.243 2739.5422 2739.5422 1527000 -9090.4714 -9090.4714 -9220.329 -9220.329 251.21831 251.21831 94601.259 94601.259 -931.35842 -931.35842 Loop time of 19.6719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.834 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.456 | 19.456 | 19.456 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044388 | 0.044388 | 0.044388 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.77 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553690 ave 553690 max 553690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553690 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179258873314, Press = 0.530362386850144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1527000 -9090.4714 -9090.4714 -9220.329 -9220.329 251.21831 251.21831 94601.259 94601.259 -931.35842 -931.35842 1528000 -9087.0167 -9087.0167 -9218.5264 -9218.5264 254.41453 254.41453 94534.42 94534.42 1792.3791 1792.3791 Loop time of 19.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553456 ave 553456 max 553456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553456 Ave neighs/atom = 138.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178868885459, Press = 0.511358524374086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1528000 -9087.0167 -9087.0167 -9218.5264 -9218.5264 254.41453 254.41453 94534.42 94534.42 1792.3791 1792.3791 1529000 -9084.3023 -9084.3023 -9217.8636 -9217.8636 258.38341 258.38341 94586.712 94586.712 2374.5898 2374.5898 Loop time of 18.6602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.183 hours/ns, 53.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553784 ave 553784 max 553784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553784 Ave neighs/atom = 138.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17816081304, Press = 0.524553034042541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1529000 -9084.3023 -9084.3023 -9217.8636 -9217.8636 258.38341 258.38341 94586.712 94586.712 2374.5898 2374.5898 1530000 -9087.809 -9087.809 -9219.8186 -9219.8186 255.3816 255.3816 94584.598 94584.598 -1582.2443 -1582.2443 Loop time of 19.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.385 hours/ns, 51.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.172 | 19.172 | 19.172 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.78 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553404 ave 553404 max 553404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553404 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177952100246, Press = 0.501885848351527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1530000 -9087.809 -9087.809 -9219.8186 -9219.8186 255.3816 255.3816 94584.598 94584.598 -1582.2443 -1582.2443 1531000 -9086.9498 -9086.9498 -9217.3426 -9217.3426 252.25382 252.25382 94682.246 94682.246 -1524.9586 -1524.9586 Loop time of 18.3863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.177 | 18.177 | 18.177 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553708 ave 553708 max 553708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553708 Ave neighs/atom = 138.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176884660076, Press = 0.51040549639689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1531000 -9086.9498 -9086.9498 -9217.3426 -9217.3426 252.25382 252.25382 94682.246 94682.246 -1524.9586 -1524.9586 1532000 -9089.1331 -9089.1331 -9218.1886 -9218.1886 249.66653 249.66653 94612.243 94612.243 1901.2612 1901.2612 Loop time of 19.1174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.310 hours/ns, 52.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.904 | 18.904 | 18.904 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04382 | 0.04382 | 0.04382 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552950 ave 552950 max 552950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552950 Ave neighs/atom = 138.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176947464187, Press = 0.511949041130259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1532000 -9089.1331 -9089.1331 -9218.1886 -9218.1886 249.66653 249.66653 94612.243 94612.243 1901.2612 1901.2612 1533000 -9086.1235 -9086.1235 -9218.1963 -9218.1963 255.50388 255.50388 94599.224 94599.224 210.74608 210.74608 Loop time of 18.0822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04258 | 0.04258 | 0.04258 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1469 | 0.1469 | 0.1469 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553520 ave 553520 max 553520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553520 Ave neighs/atom = 138.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17696415385, Press = 0.505639955072392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1533000 -9086.1235 -9086.1235 -9218.1963 -9218.1963 255.50388 255.50388 94599.224 94599.224 210.74608 210.74608 1534000 -9086.6327 -9086.6327 -9215.2929 -9215.2929 248.90195 248.90195 94657.909 94657.909 -603.90744 -603.90744 Loop time of 18.118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.033 hours/ns, 55.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.908 | 17.908 | 17.908 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042866 | 0.042866 | 0.042866 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553300 ave 553300 max 553300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553300 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176673221233, Press = 0.518122128711727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1534000 -9086.6327 -9086.6327 -9215.2929 -9215.2929 248.90195 248.90195 94657.909 94657.909 -603.90744 -603.90744 1535000 -9089.4134 -9089.4134 -9219.4903 -9219.4903 251.64263 251.64263 94569.722 94569.722 -567.05673 -567.05673 Loop time of 18.5165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.143 hours/ns, 54.006 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043271 | 0.043271 | 0.043271 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552936 ave 552936 max 552936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552936 Ave neighs/atom = 138.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176322255926, Press = 0.508801193315904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1535000 -9089.4134 -9089.4134 -9219.4903 -9219.4903 251.64263 251.64263 94569.722 94569.722 -567.05673 -567.05673 1536000 -9087.4096 -9087.4096 -9217.8655 -9217.8655 252.37572 252.37572 94651.859 94651.859 1019.4525 1019.4525 Loop time of 18.7808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.556 | 18.556 | 18.556 | 0.0 | 98.80 Neigh | 0.013083 | 0.013083 | 0.013083 | 0.0 | 0.07 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552924 ave 552924 max 552924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552924 Ave neighs/atom = 138.231 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17644471802, Press = 0.518298921832103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1536000 -9087.4096 -9087.4096 -9217.8655 -9217.8655 252.37572 252.37572 94651.859 94651.859 1019.4525 1019.4525 1537000 -9089.2765 -9089.2765 -9219.4248 -9219.4248 251.78075 251.78075 94640.715 94640.715 416.31721 416.31721 Loop time of 19.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.193 | 19.193 | 19.193 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044205 | 0.044205 | 0.044205 | 0.0 | 0.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552922 ave 552922 max 552922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552922 Ave neighs/atom = 138.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176316296424, Press = 0.503601301671422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1537000 -9089.2765 -9089.2765 -9219.4248 -9219.4248 251.78075 251.78075 94640.715 94640.715 416.31721 416.31721 1538000 -9089.8205 -9089.8205 -9222.7724 -9222.7724 257.20447 257.20447 94599.718 94599.718 844.54488 844.54488 Loop time of 18.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.112 | 18.112 | 18.112 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042924 | 0.042924 | 0.042924 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553360 ave 553360 max 553360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553360 Ave neighs/atom = 138.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176454862449, Press = 0.503002022566627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1538000 -9089.8205 -9089.8205 -9222.7724 -9222.7724 257.20447 257.20447 94599.718 94599.718 844.54488 844.54488 1539000 -9086.9736 -9086.9736 -9217.2401 -9217.2401 252.0094 252.0094 94706.399 94706.399 -3223.0961 -3223.0961 Loop time of 18.5908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.379 | 18.379 | 18.379 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04346 | 0.04346 | 0.04346 | 0.0 | 0.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553250 ave 553250 max 553250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553250 Ave neighs/atom = 138.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175496899313, Press = 0.49666964039482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1539000 -9086.9736 -9086.9736 -9217.2401 -9217.2401 252.0094 252.0094 94706.399 94706.399 -3223.0961 -3223.0961 1540000 -9089.9844 -9089.9844 -9219.0629 -9219.0629 249.71113 249.71113 94578.759 94578.759 -823.80941 -823.80941 Loop time of 18.7277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.202 hours/ns, 53.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.516 | 18.516 | 18.516 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552640 ave 552640 max 552640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552640 Ave neighs/atom = 138.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175007094437, Press = 0.507951521566796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1540000 -9089.9844 -9089.9844 -9219.0629 -9219.0629 249.71113 249.71113 94578.759 94578.759 -823.80941 -823.80941 1541000 -9085.8875 -9085.8875 -9218.8501 -9218.8501 257.22514 257.22514 94645.154 94645.154 -554.55314 -554.55314 Loop time of 18.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042768 | 0.042768 | 0.042768 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553448 ave 553448 max 553448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553448 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17462468551, Press = 0.515045991442757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1541000 -9085.8875 -9085.8875 -9218.8501 -9218.8501 257.22514 257.22514 94645.154 94645.154 -554.55314 -554.55314 1542000 -9088.6851 -9088.6851 -9217.9128 -9217.9128 249.99958 249.99958 94620.71 94620.71 -514.94214 -514.94214 Loop time of 17.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.718 | 17.718 | 17.718 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042695 | 0.042695 | 0.042695 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.82 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553184 ave 553184 max 553184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553184 Ave neighs/atom = 138.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174845115474, Press = 0.507480486013534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1542000 -9088.6851 -9088.6851 -9217.9128 -9217.9128 249.99958 249.99958 94620.71 94620.71 -514.94214 -514.94214 1543000 -9085.4854 -9085.4854 -9219.1588 -9219.1588 258.60036 258.60036 94658.141 94658.141 46.422363 46.422363 Loop time of 19.4325 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.78 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553148 ave 553148 max 553148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553148 Ave neighs/atom = 138.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175099448628, Press = 0.511475563888387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1543000 -9085.4854 -9085.4854 -9219.1588 -9219.1588 258.60036 258.60036 94658.141 94658.141 46.422363 46.422363 1544000 -9089.1828 -9089.1828 -9215.1813 -9215.1813 243.75267 243.75267 94600.855 94600.855 -378.52286 -378.52286 Loop time of 18.8336 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.232 hours/ns, 53.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.622 | 18.622 | 18.622 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552878 ave 552878 max 552878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552878 Ave neighs/atom = 138.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176096623916, Press = 0.515617535619067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1544000 -9089.1828 -9089.1828 -9215.1813 -9215.1813 243.75267 243.75267 94600.855 94600.855 -378.52286 -378.52286 1545000 -9085.5421 -9085.5421 -9216.619 -9216.619 253.57707 253.57707 94616.866 94616.866 1704.5326 1704.5326 Loop time of 18.5093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.141 hours/ns, 54.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.298 | 18.298 | 18.298 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043289 | 0.043289 | 0.043289 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553618 ave 553618 max 553618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553618 Ave neighs/atom = 138.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175856822613, Press = 0.51176075745311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1545000 -9085.5421 -9085.5421 -9216.619 -9216.619 253.57707 253.57707 94616.866 94616.866 1704.5326 1704.5326 1546000 -9086.4241 -9086.4241 -9216.3745 -9216.3745 251.39784 251.39784 94691.399 94691.399 -2244.7803 -2244.7803 Loop time of 19.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.79 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553230 ave 553230 max 553230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553230 Ave neighs/atom = 138.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176296435923, Press = 0.513571502924575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1546000 -9086.4241 -9086.4241 -9216.3745 -9216.3745 251.39784 251.39784 94691.399 94691.399 -2244.7803 -2244.7803 1547000 -9088.4061 -9088.4061 -9219.8796 -9219.8796 254.34441 254.34441 94644.538 94644.538 -968.57504 -968.57504 Loop time of 18.6213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.173 hours/ns, 53.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.41 | 18.41 | 18.41 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043672 | 0.043672 | 0.043672 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552788 ave 552788 max 552788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552788 Ave neighs/atom = 138.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177339334749, Press = 0.499868703817231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1547000 -9088.4061 -9088.4061 -9219.8796 -9219.8796 254.34441 254.34441 94644.538 94644.538 -968.57504 -968.57504 1548000 -9084.2851 -9084.2851 -9216.6528 -9216.6528 256.07426 256.07426 94728.436 94728.436 -1804.1532 -1804.1532 Loop time of 19.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.361 hours/ns, 51.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.086 | 19.086 | 19.086 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553106 ave 553106 max 553106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553106 Ave neighs/atom = 138.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177650917286, Press = 0.511220947163104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1548000 -9084.2851 -9084.2851 -9216.6528 -9216.6528 256.07426 256.07426 94728.436 94728.436 -1804.1532 -1804.1532 1549000 -9084.0869 -9084.0869 -9215.2516 -9215.2516 253.74706 253.74706 94618.011 94618.011 -690.95399 -690.95399 Loop time of 19.3297 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.734 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044182 | 0.044182 | 0.044182 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552678 ave 552678 max 552678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552678 Ave neighs/atom = 138.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178790762312, Press = 0.506123749867773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1549000 -9084.0869 -9084.0869 -9215.2516 -9215.2516 253.74706 253.74706 94618.011 94618.011 -690.95399 -690.95399 1550000 -9085.7741 -9085.7741 -9218.1929 -9218.1929 256.17325 256.17325 94654.271 94654.271 801.41148 801.41148 Loop time of 19.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043884 | 0.043884 | 0.043884 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553326 ave 553326 max 553326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553326 Ave neighs/atom = 138.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178369178507, Press = 0.511476013227493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1550000 -9085.7741 -9085.7741 -9218.1929 -9218.1929 256.17325 256.17325 94654.271 94654.271 801.41148 801.41148 1551000 -9088.7335 -9088.7335 -9217.0655 -9217.0655 248.26692 248.26692 94670.099 94670.099 -900.80282 -900.80282 Loop time of 18.2608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.072 hours/ns, 54.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.052 | 18.052 | 18.052 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.81 Other | | 0.0181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552988 ave 552988 max 552988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552988 Ave neighs/atom = 138.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177942721857, Press = 0.519490206313655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1551000 -9088.7335 -9088.7335 -9217.0655 -9217.0655 248.26692 248.26692 94670.099 94670.099 -900.80282 -900.80282 1552000 -9086.3706 -9086.3706 -9218.1479 -9218.1479 254.93212 254.93212 94573.717 94573.717 241.84768 241.84768 Loop time of 19.166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553010 ave 553010 max 553010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553010 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17691033411, Press = 0.51564747573911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1552000 -9086.3706 -9086.3706 -9218.1479 -9218.1479 254.93212 254.93212 94573.717 94573.717 241.84768 241.84768 1553000 -9089.4895 -9089.4895 -9218.0788 -9218.0788 248.76473 248.76473 94597.322 94597.322 -567.57227 -567.57227 Loop time of 18.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553860 ave 553860 max 553860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553860 Ave neighs/atom = 138.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176652726686, Press = 0.511244493895479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1553000 -9089.4895 -9089.4895 -9218.0788 -9218.0788 248.76473 248.76473 94597.322 94597.322 -567.57227 -567.57227 1554000 -9086.4814 -9086.4814 -9218.009 -9218.009 254.44907 254.44907 94618.711 94618.711 -536.04257 -536.04257 Loop time of 18.9098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553460 ave 553460 max 553460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553460 Ave neighs/atom = 138.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175633643933, Press = 0.496420491919614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1554000 -9086.4814 -9086.4814 -9218.009 -9218.009 254.44907 254.44907 94618.711 94618.711 -536.04257 -536.04257 1555000 -9088.7825 -9088.7825 -9219.7732 -9219.7732 253.4104 253.4104 94651.698 94651.698 -3715.1995 -3715.1995 Loop time of 18.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.027 hours/ns, 55.262 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042406 | 0.042406 | 0.042406 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.81 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553276 ave 553276 max 553276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553276 Ave neighs/atom = 138.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175349323979, Press = 0.501968950324457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1555000 -9088.7825 -9088.7825 -9219.7732 -9219.7732 253.4104 253.4104 94651.698 94651.698 -3715.1995 -3715.1995 1556000 -9081.9609 -9081.9609 -9215.08 -9215.08 257.5278 257.5278 94644.016 94644.016 -538.36038 -538.36038 Loop time of 18.4148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.304 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.205 | 18.205 | 18.205 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043005 | 0.043005 | 0.043005 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553142 ave 553142 max 553142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553142 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175961423591, Press = 0.500779912030362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1556000 -9081.9609 -9081.9609 -9215.08 -9215.08 257.5278 257.5278 94644.016 94644.016 -538.36038 -538.36038 1557000 -9087.1371 -9087.1371 -9216.945 -9216.945 251.12227 251.12227 94733.671 94733.671 32.843886 32.843886 Loop time of 19.0483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.832 | 18.832 | 18.832 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043809 | 0.043809 | 0.043809 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15304 | 0.15304 | 0.15304 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553212 ave 553212 max 553212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553212 Ave neighs/atom = 138.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.176469987272, Press = 0.500053830102585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1557000 -9087.1371 -9087.1371 -9216.945 -9216.945 251.12227 251.12227 94733.671 94733.671 32.843886 32.843886 1558000 -9085.3106 -9085.3106 -9216.7144 -9216.7144 254.2097 254.2097 94617.814 94617.814 806.42612 806.42612 Loop time of 18.6264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.416 | 18.416 | 18.416 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043232 | 0.043232 | 0.043232 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552738 ave 552738 max 552738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552738 Ave neighs/atom = 138.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177566796394, Press = 0.50439496675451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1558000 -9085.3106 -9085.3106 -9216.7144 -9216.7144 254.2097 254.2097 94617.814 94617.814 806.42612 806.42612 1559000 -9084.2751 -9084.2751 -9217.6188 -9217.6188 257.96248 257.96248 94665.68 94665.68 -2486.3937 -2486.3937 Loop time of 18.3884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043015 | 0.043015 | 0.043015 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.81 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553044 ave 553044 max 553044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553044 Ave neighs/atom = 138.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177761600625, Press = 0.497053896670943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1559000 -9084.2751 -9084.2751 -9217.6188 -9217.6188 257.96248 257.96248 94665.68 94665.68 -2486.3937 -2486.3937 1560000 -9090.8477 -9090.8477 -9220.4919 -9220.4919 250.80537 250.80537 94581.621 94581.621 1954.5184 1954.5184 Loop time of 19.3004 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.812 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043958 | 0.043958 | 0.043958 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552948 ave 552948 max 552948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552948 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177371766722, Press = 0.508729440656881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1560000 -9090.8477 -9090.8477 -9220.4919 -9220.4919 250.80537 250.80537 94581.621 94581.621 1954.5184 1954.5184 1561000 -9084.8248 -9084.8248 -9216.8028 -9216.8028 255.32033 255.32033 94630.073 94630.073 1938.6392 1938.6392 Loop time of 18.4125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043087 | 0.043087 | 0.043087 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.81 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553496 ave 553496 max 553496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553496 Ave neighs/atom = 138.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177148894373, Press = 0.50029026933444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1561000 -9084.8248 -9084.8248 -9216.8028 -9216.8028 255.32033 255.32033 94630.073 94630.073 1938.6392 1938.6392 1562000 -9085.3292 -9085.3292 -9216.4257 -9216.4257 253.61516 253.61516 94681.389 94681.389 851.76503 851.76503 Loop time of 18.8044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043437 | 0.043437 | 0.043437 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553424 ave 553424 max 553424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553424 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178512080736, Press = 0.49056635200022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1562000 -9085.3292 -9085.3292 -9216.4257 -9216.4257 253.61516 253.61516 94681.389 94681.389 851.76503 851.76503 1563000 -9086.4782 -9086.4782 -9217.4839 -9217.4839 253.43943 253.43943 94602.219 94602.219 -348.20269 -348.20269 Loop time of 18.3857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.177 | 18.177 | 18.177 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042769 | 0.042769 | 0.042769 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.80 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552974 ave 552974 max 552974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552974 Ave neighs/atom = 138.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178760766346, Press = 0.497209685751656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1563000 -9086.4782 -9086.4782 -9217.4839 -9217.4839 253.43943 253.43943 94602.219 94602.219 -348.20269 -348.20269 1564000 -9085.7731 -9085.7731 -9217.0768 -9217.0768 254.01585 254.01585 94665.159 94665.159 107.57964 107.57964 Loop time of 18.762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.551 | 18.551 | 18.551 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.79 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553730 ave 553730 max 553730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553730 Ave neighs/atom = 138.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179435133886, Press = 0.490809466733622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1564000 -9085.7731 -9085.7731 -9217.0768 -9217.0768 254.01585 254.01585 94665.159 94665.159 107.57964 107.57964 1565000 -9085.7637 -9085.7637 -9215.9699 -9215.9699 251.89271 251.89271 94669.734 94669.734 -3430.4804 -3430.4804 Loop time of 19.1638 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043384 | 0.043384 | 0.043384 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552986 ave 552986 max 552986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552986 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179543988961, Press = 0.502893647585236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1565000 -9085.7637 -9085.7637 -9215.9699 -9215.9699 251.89271 251.89271 94669.734 94669.734 -3430.4804 -3430.4804 1566000 -9087.9588 -9087.9588 -9219.0206 -9219.0206 253.54805 253.54805 94612.739 94612.739 1884.6364 1884.6364 Loop time of 19.4534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043877 | 0.043877 | 0.043877 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553150 ave 553150 max 553150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553150 Ave neighs/atom = 138.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179727948093, Press = 0.509766226536205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1566000 -9087.9588 -9087.9588 -9219.0206 -9219.0206 253.54805 253.54805 94612.739 94612.739 1884.6364 1884.6364 1567000 -9083.4724 -9083.4724 -9215.5415 -9215.5415 255.4965 255.4965 94661.204 94661.204 -1226.8005 -1226.8005 Loop time of 17.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.51 | 17.51 | 17.51 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042315 | 0.042315 | 0.042315 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.82 Other | | 0.01804 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553492 ave 553492 max 553492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553492 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180696419613, Press = 0.500231085356469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1567000 -9083.4724 -9083.4724 -9215.5415 -9215.5415 255.4965 255.4965 94661.204 94661.204 -1226.8005 -1226.8005 1568000 -9087.8641 -9087.8641 -9218.0929 -9218.0929 251.9365 251.9365 94610.429 94610.429 4852.6057 4852.6057 Loop time of 18.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043073 | 0.043073 | 0.043073 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553186 ave 553186 max 553186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553186 Ave neighs/atom = 138.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181565327359, Press = 0.510578853796212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1568000 -9087.8641 -9087.8641 -9218.0929 -9218.0929 251.9365 251.9365 94610.429 94610.429 4852.6057 4852.6057 1569000 -9084.2355 -9084.2355 -9215.4695 -9215.4695 253.88116 253.88116 94651.013 94651.013 -1103.2734 -1103.2734 Loop time of 18.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.543 | 18.543 | 18.543 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043611 | 0.043611 | 0.043611 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553472 ave 553472 max 553472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553472 Ave neighs/atom = 138.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181748232875, Press = 0.499488774099678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1569000 -9084.2355 -9084.2355 -9215.4695 -9215.4695 253.88116 253.88116 94651.013 94651.013 -1103.2734 -1103.2734 1570000 -9087.8567 -9087.8567 -9221.2092 -9221.2092 257.97951 257.97951 94640.548 94640.548 -914.38843 -914.38843 Loop time of 19.002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.789 | 18.789 | 18.789 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04353 | 0.04353 | 0.04353 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553064 ave 553064 max 553064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553064 Ave neighs/atom = 138.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181746098038, Press = 0.502250700158402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1570000 -9087.8567 -9087.8567 -9221.2092 -9221.2092 257.97951 257.97951 94640.548 94640.548 -914.38843 -914.38843 1571000 -9086.7811 -9086.7811 -9217.8754 -9217.8754 253.61074 253.61074 94580.069 94580.069 3213.666 3213.666 Loop time of 18.4056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.331 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042951 | 0.042951 | 0.042951 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553296 ave 553296 max 553296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553296 Ave neighs/atom = 138.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181580705698, Press = 0.513644754788493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1571000 -9086.7811 -9086.7811 -9217.8754 -9217.8754 253.61074 253.61074 94580.069 94580.069 3213.666 3213.666 1572000 -9088.1293 -9088.1293 -9217.5643 -9217.5643 250.40078 250.40078 94612.119 94612.119 1677.247 1677.247 Loop time of 18.8254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.80 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553736 ave 553736 max 553736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553736 Ave neighs/atom = 138.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180977032829, Press = 0.512752980461193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1572000 -9088.1293 -9088.1293 -9217.5643 -9217.5643 250.40078 250.40078 94612.119 94612.119 1677.247 1677.247 1573000 -9085.6892 -9085.6892 -9219.5192 -9219.5192 258.90316 258.90316 94602.722 94602.722 1718.3266 1718.3266 Loop time of 18.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.447 | 18.447 | 18.447 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043269 | 0.043269 | 0.043269 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553462 ave 553462 max 553462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553462 Ave neighs/atom = 138.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181450761803, Press = 0.524264267150746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1573000 -9085.6892 -9085.6892 -9219.5192 -9219.5192 258.90316 258.90316 94602.722 94602.722 1718.3266 1718.3266 1574000 -9088.326 -9088.326 -9217.5653 -9217.5653 250.02216 250.02216 94590.835 94590.835 -426.98988 -426.98988 Loop time of 18.8276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.616 | 18.616 | 18.616 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043394 | 0.043394 | 0.043394 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.79 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553590 ave 553590 max 553590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553590 Ave neighs/atom = 138.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181527274445, Press = 0.498391983606294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1574000 -9088.326 -9088.326 -9217.5653 -9217.5653 250.02216 250.02216 94590.835 94590.835 -426.98988 -426.98988 1575000 -9084.9456 -9084.9456 -9215.5643 -9215.5643 252.69073 252.69073 94690.631 94690.631 -1324.9468 -1324.9468 Loop time of 19.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.916 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.424 | 19.424 | 19.424 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044394 | 0.044394 | 0.044394 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.78 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553624 ave 553624 max 553624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553624 Ave neighs/atom = 138.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181631917352, Press = 0.491350699475156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1575000 -9084.9456 -9084.9456 -9215.5643 -9215.5643 252.69073 252.69073 94690.631 94690.631 -1324.9468 -1324.9468 1576000 -9087.278 -9087.278 -9216.8467 -9216.8467 250.65939 250.65939 94678.061 94678.061 2178.092 2178.092 Loop time of 19.2814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044236 | 0.044236 | 0.044236 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.78 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552782 ave 552782 max 552782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552782 Ave neighs/atom = 138.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181180703609, Press = 0.50856002840408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1576000 -9087.278 -9087.278 -9216.8467 -9216.8467 250.65939 250.65939 94678.061 94678.061 2178.092 2178.092 1577000 -9091.6352 -9091.6352 -9221.0955 -9221.0955 250.44984 250.44984 94584.797 94584.797 -1502.5998 -1502.5998 Loop time of 18.808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.597 | 18.597 | 18.597 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043298 | 0.043298 | 0.043298 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.79 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553044 ave 553044 max 553044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553044 Ave neighs/atom = 138.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180056695164, Press = 0.51076270200844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1577000 -9091.6352 -9091.6352 -9221.0955 -9221.0955 250.44984 250.44984 94584.797 94584.797 -1502.5998 -1502.5998 1578000 -9087.0284 -9087.0284 -9215.9371 -9215.9371 249.38263 249.38263 94650.325 94650.325 -2203.6059 -2203.6059 Loop time of 18.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553678 ave 553678 max 553678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553678 Ave neighs/atom = 138.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.17976913169, Press = 0.51303081880141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1578000 -9087.0284 -9087.0284 -9215.9371 -9215.9371 249.38263 249.38263 94650.325 94650.325 -2203.6059 -2203.6059 1579000 -9087.6453 -9087.6453 -9218.1047 -9218.1047 252.38249 252.38249 94749.703 94749.703 -580.22442 -580.22442 Loop time of 18.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.109 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043077 | 0.043077 | 0.043077 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.81 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552896 ave 552896 max 552896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552896 Ave neighs/atom = 138.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17969838022, Press = 0.48859680378785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1579000 -9087.6453 -9087.6453 -9218.1047 -9218.1047 252.38249 252.38249 94749.703 94749.703 -580.22442 -580.22442 1580000 -9087.1146 -9087.1146 -9218.7367 -9218.7367 254.63196 254.63196 94746.706 94746.706 -2445.7328 -2445.7328 Loop time of 18.9225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.847 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.79 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552474 ave 552474 max 552474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552474 Ave neighs/atom = 138.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178495244347, Press = 0.505024143514125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1580000 -9087.1146 -9087.1146 -9218.7367 -9218.7367 254.63196 254.63196 94746.706 94746.706 -2445.7328 -2445.7328 1581000 -9089.6996 -9089.6996 -9217.7897 -9217.7897 247.79903 247.79903 94611.568 94611.568 221.62271 221.62271 Loop time of 18.9689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.756 | 18.756 | 18.756 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552470 ave 552470 max 552470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552470 Ave neighs/atom = 138.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177839622332, Press = 0.508385943301243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1581000 -9089.6996 -9089.6996 -9217.7897 -9217.7897 247.79903 247.79903 94611.568 94611.568 221.62271 221.62271 1582000 -9087.2105 -9087.2105 -9218.8225 -9218.8225 254.61222 254.61222 94627.896 94627.896 567.55226 567.55226 Loop time of 19.2131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19 | 19 | 19 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043595 | 0.043595 | 0.043595 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.78 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553404 ave 553404 max 553404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553404 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177869129695, Press = 0.500955735834611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1582000 -9087.2105 -9087.2105 -9218.8225 -9218.8225 254.61222 254.61222 94627.896 94627.896 567.55226 567.55226 1583000 -9089.9979 -9089.9979 -9220.2233 -9220.2233 251.93001 251.93001 94619.093 94619.093 223.90618 223.90618 Loop time of 19.158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043901 | 0.043901 | 0.043901 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553298 ave 553298 max 553298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553298 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177556138921, Press = 0.501792555535487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1583000 -9089.9979 -9089.9979 -9220.2233 -9220.2233 251.93001 251.93001 94619.093 94619.093 223.90618 223.90618 1584000 -9085.7915 -9085.7915 -9218.612 -9218.612 256.9503 256.9503 94574.297 94574.297 944.63146 944.63146 Loop time of 18.7601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.549 | 18.549 | 18.549 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043459 | 0.043459 | 0.043459 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553368 ave 553368 max 553368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553368 Ave neighs/atom = 138.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178275536673, Press = 0.501596146166625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1584000 -9085.7915 -9085.7915 -9218.612 -9218.612 256.9503 256.9503 94574.297 94574.297 944.63146 944.63146 1585000 -9088.9561 -9088.9561 -9220.8389 -9220.8389 255.13618 255.13618 94641.711 94641.711 253.23622 253.23622 Loop time of 19.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.071 | 19.071 | 19.071 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553670 ave 553670 max 553670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553670 Ave neighs/atom = 138.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178458446291, Press = 0.496947553291834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1585000 -9088.9561 -9088.9561 -9220.8389 -9220.8389 255.13618 255.13618 94641.711 94641.711 253.23622 253.23622 1586000 -9087.3959 -9087.3959 -9217.6236 -9217.6236 251.93442 251.93442 94628.909 94628.909 -725.09724 -725.09724 Loop time of 18.5836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553378 ave 553378 max 553378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553378 Ave neighs/atom = 138.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17856894133, Press = 0.508810848329635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1586000 -9087.3959 -9087.3959 -9217.6236 -9217.6236 251.93442 251.93442 94628.909 94628.909 -725.09724 -725.09724 1587000 -9089.5565 -9089.5565 -9219.955 -9219.955 252.26462 252.26462 94638.528 94638.528 -345.13494 -345.13494 Loop time of 18.2207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.883 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.012 | 18.012 | 18.012 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042927 | 0.042927 | 0.042927 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553130 ave 553130 max 553130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553130 Ave neighs/atom = 138.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.178362355118, Press = 0.500688892039033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1587000 -9089.5565 -9089.5565 -9219.955 -9219.955 252.26462 252.26462 94638.528 94638.528 -345.13494 -345.13494 1588000 -9090.144 -9090.144 -9218.8441 -9218.8441 248.97905 248.97905 94586.42 94586.42 1979.2895 1979.2895 Loop time of 18.4448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.216 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.234 | 18.234 | 18.234 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553358 ave 553358 max 553358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553358 Ave neighs/atom = 138.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176935898693, Press = 0.505035393306956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1588000 -9090.144 -9090.144 -9218.8441 -9218.8441 248.97905 248.97905 94586.42 94586.42 1979.2895 1979.2895 1589000 -9086.5057 -9086.5057 -9214.7492 -9214.7492 248.09564 248.09564 94600.676 94600.676 -1542.8236 -1542.8236 Loop time of 18.4808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042972 | 0.042972 | 0.042972 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553636 ave 553636 max 553636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553636 Ave neighs/atom = 138.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176428747904, Press = 0.497551309023768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1589000 -9086.5057 -9086.5057 -9214.7492 -9214.7492 248.09564 248.09564 94600.676 94600.676 -1542.8236 -1542.8236 1590000 -9090.3299 -9090.3299 -9219.0234 -9219.0234 248.9662 248.9662 94564.224 94564.224 572.58459 572.58459 Loop time of 18.732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.203 hours/ns, 53.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043399 | 0.043399 | 0.043399 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553544 ave 553544 max 553544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553544 Ave neighs/atom = 138.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176034621383, Press = 0.496238181613174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1590000 -9090.3299 -9090.3299 -9219.0234 -9219.0234 248.9662 248.9662 94564.224 94564.224 572.58459 572.58459 1591000 -9086.9869 -9086.9869 -9219.4387 -9219.4387 256.23699 256.23699 94559.758 94559.758 2958.9297 2958.9297 Loop time of 18.1293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.159 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.921 | 17.921 | 17.921 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.81 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553480 ave 553480 max 553480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553480 Ave neighs/atom = 138.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176022594709, Press = 0.505154697420866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1591000 -9086.9869 -9086.9869 -9219.4387 -9219.4387 256.23699 256.23699 94559.758 94559.758 2958.9297 2958.9297 1592000 -9082.6778 -9082.6778 -9214.9758 -9214.9758 255.93955 255.93955 94657.709 94657.709 548.49751 548.49751 Loop time of 19.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.632 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.534 | 19.534 | 19.534 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.77 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553998 ave 553998 max 553998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553998 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176752115865, Press = 0.521563961623815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1592000 -9082.6778 -9082.6778 -9214.9758 -9214.9758 255.93955 255.93955 94657.709 94657.709 548.49751 548.49751 1593000 -9088.5498 -9088.5498 -9216.9185 -9216.9185 248.33798 248.33798 94609.977 94609.977 -70.901385 -70.901385 Loop time of 18.5806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0433 | 0.0433 | 0.0433 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.80 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553298 ave 553298 max 553298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553298 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177403879258, Press = 0.485066985479419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1593000 -9088.5498 -9088.5498 -9216.9185 -9216.9185 248.33798 248.33798 94609.977 94609.977 -70.901385 -70.901385 1594000 -9083.2689 -9083.2689 -9215.3681 -9215.3681 255.55479 255.55479 94554.109 94554.109 2539.5813 2539.5813 Loop time of 19.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 98.79 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 0.10 Comm | 0.043869 | 0.043869 | 0.043869 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553792 ave 553792 max 553792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553792 Ave neighs/atom = 138.448 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178085148155, Press = 0.507077098598653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1594000 -9083.2689 -9083.2689 -9215.3681 -9215.3681 255.55479 255.55479 94554.109 94554.109 2539.5813 2539.5813 1595000 -9088.0151 -9088.0151 -9218.0787 -9218.0787 251.61682 251.61682 94597.591 94597.591 -1174.4566 -1174.4566 Loop time of 18.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.513 | 18.513 | 18.513 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043413 | 0.043413 | 0.043413 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.80 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553774 ave 553774 max 553774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553774 Ave neighs/atom = 138.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179116635818, Press = 0.500358427722957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1595000 -9088.0151 -9088.0151 -9218.0787 -9218.0787 251.61682 251.61682 94597.591 94597.591 -1174.4566 -1174.4566 1596000 -9086.3034 -9086.3034 -9217.9187 -9217.9187 254.61872 254.61872 94625.921 94625.921 -287.99184 -287.99184 Loop time of 19.3422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.127 | 19.127 | 19.127 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044328 | 0.044328 | 0.044328 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553500 ave 553500 max 553500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553500 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178759829449, Press = 0.500279569980011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1596000 -9086.3034 -9086.3034 -9217.9187 -9217.9187 254.61872 254.61872 94625.921 94625.921 -287.99184 -287.99184 1597000 -9088.5758 -9088.5758 -9219.1218 -9219.1218 252.55019 252.55019 94691.127 94691.127 -31.920211 -31.920211 Loop time of 19.9137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.532 hours/ns, 50.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.696 | 19.696 | 19.696 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044723 | 0.044723 | 0.044723 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.77 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553414 ave 553414 max 553414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553414 Ave neighs/atom = 138.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179864678639, Press = 0.486805184881643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1597000 -9088.5758 -9088.5758 -9219.1218 -9219.1218 252.55019 252.55019 94691.127 94691.127 -31.920211 -31.920211 1598000 -9085.4301 -9085.4301 -9218.5219 -9218.5219 257.47516 257.47516 94677.017 94677.017 -2507.489 -2507.489 Loop time of 18.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.77 Neigh | 0.018446 | 0.018446 | 0.018446 | 0.0 | 0.10 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552984 ave 552984 max 552984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552984 Ave neighs/atom = 138.246 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179677250547, Press = 0.489471244914259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1598000 -9085.4301 -9085.4301 -9218.5219 -9218.5219 257.47516 257.47516 94677.017 94677.017 -2507.489 -2507.489 1599000 -9085.4588 -9085.4588 -9214.4553 -9214.4553 249.55243 249.55243 94620.615 94620.615 -80.874649 -80.874649 Loop time of 18.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042893 | 0.042893 | 0.042893 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553274 ave 553274 max 553274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553274 Ave neighs/atom = 138.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180205609372, Press = 0.489864102974377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1599000 -9085.4588 -9085.4588 -9214.4553 -9214.4553 249.55243 249.55243 94620.615 94620.615 -80.874649 -80.874649 1600000 -9088.2275 -9088.2275 -9218.4854 -9218.4854 251.99288 251.99288 94695.439 94695.439 -64.447634 -64.447634 Loop time of 19.7275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.480 hours/ns, 50.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.51 | 19.51 | 19.51 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044634 | 0.044634 | 0.044634 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.78 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553198 ave 553198 max 553198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553198 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.180317388402, Press = 0.487655513897176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1600000 -9088.2275 -9088.2275 -9218.4854 -9218.4854 251.99288 251.99288 94695.439 94695.439 -64.447634 -64.447634 1601000 -9083.4511 -9083.4511 -9215.1456 -9215.1456 254.77199 254.77199 94596.266 94596.266 2109.9407 2109.9407 Loop time of 19.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.272 | 19.272 | 19.272 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044399 | 0.044399 | 0.044399 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.78 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552710 ave 552710 max 552710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552710 Ave neighs/atom = 138.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181278628705, Press = 0.495575955429814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1601000 -9083.4511 -9083.4511 -9215.1456 -9215.1456 254.77199 254.77199 94596.266 94596.266 2109.9407 2109.9407 1602000 -9089.0807 -9089.0807 -9219.4856 -9219.4856 252.2771 252.2771 94690.94 94690.94 -653.06951 -653.06951 Loop time of 18.451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.241 | 18.241 | 18.241 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043065 | 0.043065 | 0.043065 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553550 ave 553550 max 553550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553550 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.181632795406, Press = 0.490825339194309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1602000 -9089.0807 -9089.0807 -9219.4856 -9219.4856 252.2771 252.2771 94690.94 94690.94 -653.06951 -653.06951 1603000 -9086.7566 -9086.7566 -9216.267 -9216.267 250.54669 250.54669 94636.777 94636.777 475.12993 475.12993 Loop time of 20.2141 on 1 procs for 1000 steps with 4000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.993 | 19.993 | 19.993 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045062 | 0.045062 | 0.045062 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552858 ave 552858 max 552858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552858 Ave neighs/atom = 138.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18259700678, Press = 0.505968174042361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1603000 -9086.7566 -9086.7566 -9216.267 -9216.267 250.54669 250.54669 94636.777 94636.777 475.12993 475.12993 1604000 -9085.4499 -9085.4499 -9216.2864 -9216.2864 253.11208 253.11208 94678.342 94678.342 -1920.6755 -1920.6755 Loop time of 18.8835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.245 hours/ns, 52.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.671 | 18.671 | 18.671 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553116 ave 553116 max 553116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553116 Ave neighs/atom = 138.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182972142516, Press = 0.495993690577661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1604000 -9085.4499 -9085.4499 -9216.2864 -9216.2864 253.11208 253.11208 94678.342 94678.342 -1920.6755 -1920.6755 1605000 -9088.8103 -9088.8103 -9219.738 -9219.738 253.28852 253.28852 94648.457 94648.457 1083.0557 1083.0557 Loop time of 18.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.569 | 18.569 | 18.569 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043895 | 0.043895 | 0.043895 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.79 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552984 ave 552984 max 552984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552984 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183024827804, Press = 0.484350852269804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1605000 -9088.8103 -9088.8103 -9219.738 -9219.738 253.28852 253.28852 94648.457 94648.457 1083.0557 1083.0557 1606000 -9086.4876 -9086.4876 -9216.9314 -9216.9314 252.35229 252.35229 94712.783 94712.783 840.97204 840.97204 Loop time of 18.9755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552946 ave 552946 max 552946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552946 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183994316191, Press = 0.496933754331376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1606000 -9086.4876 -9086.4876 -9216.9314 -9216.9314 252.35229 252.35229 94712.783 94712.783 840.97204 840.97204 1607000 -9087.272 -9087.272 -9220.0666 -9220.0666 256.90008 256.90008 94664.77 94664.77 283.51727 283.51727 Loop time of 18.912 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 98.78 Neigh | 0.018396 | 0.018396 | 0.018396 | 0.0 | 0.10 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.79 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552788 ave 552788 max 552788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552788 Ave neighs/atom = 138.197 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184111630121, Press = 0.497113908089429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1607000 -9087.272 -9087.272 -9220.0666 -9220.0666 256.90008 256.90008 94664.77 94664.77 283.51727 283.51727 1608000 -9090.3057 -9090.3057 -9219.7365 -9219.7365 250.39267 250.39267 94693.829 94693.829 702.3336 702.3336 Loop time of 19.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.360 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.625 | 19.625 | 19.625 | 0.0 | 98.83 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 0.07 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552680 ave 552680 max 552680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552680 Ave neighs/atom = 138.17 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185105442848, Press = 0.504959249138832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1608000 -9090.3057 -9090.3057 -9219.7365 -9219.7365 250.39267 250.39267 94693.829 94693.829 702.3336 702.3336 1609000 -9086.6231 -9086.6231 -9220.4205 -9220.4205 258.84012 258.84012 94714.387 94714.387 761.78926 761.78926 Loop time of 18.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043058 | 0.043058 | 0.043058 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.80 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552804 ave 552804 max 552804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552804 Ave neighs/atom = 138.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184701203496, Press = 0.500287275720472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1609000 -9086.6231 -9086.6231 -9220.4205 -9220.4205 258.84012 258.84012 94714.387 94714.387 761.78926 761.78926 1610000 -9088.4241 -9088.4241 -9219.0319 -9219.0319 252.66961 252.66961 94743.911 94743.911 1316.8531 1316.8531 Loop time of 19.9768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.325 ns/day, 5.549 hours/ns, 50.058 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.758 | 19.758 | 19.758 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044735 | 0.044735 | 0.044735 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.77 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552898 ave 552898 max 552898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552898 Ave neighs/atom = 138.225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184260650511, Press = 0.478876313829319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1610000 -9088.4241 -9088.4241 -9219.0319 -9219.0319 252.66961 252.66961 94743.911 94743.911 1316.8531 1316.8531 1611000 -9087.6982 -9087.6982 -9220.6202 -9220.6202 257.14669 257.14669 94693.484 94693.484 -2116.411 -2116.411 Loop time of 18.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043545 | 0.043545 | 0.043545 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552660 ave 552660 max 552660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552660 Ave neighs/atom = 138.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18375125773, Press = 0.485966957613543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1611000 -9087.6982 -9087.6982 -9220.6202 -9220.6202 257.14669 257.14669 94693.484 94693.484 -2116.411 -2116.411 1612000 -9089.949 -9089.949 -9219.4515 -9219.4515 250.53134 250.53134 94636.845 94636.845 1549.6821 1549.6821 Loop time of 19.0743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552682 ave 552682 max 552682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552682 Ave neighs/atom = 138.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18400206812, Press = 0.486628955798089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1612000 -9089.949 -9089.949 -9219.4515 -9219.4515 250.53134 250.53134 94636.845 94636.845 1549.6821 1549.6821 1613000 -9084.6357 -9084.6357 -9216.9125 -9216.9125 255.89852 255.89852 94740.514 94740.514 -392.52197 -392.52197 Loop time of 18.887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.675 | 18.675 | 18.675 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043727 | 0.043727 | 0.043727 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.79 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553206 ave 553206 max 553206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553206 Ave neighs/atom = 138.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184520610698, Press = 0.495747304407673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1613000 -9084.6357 -9084.6357 -9216.9125 -9216.9125 255.89852 255.89852 94740.514 94740.514 -392.52197 -392.52197 1614000 -9089.9322 -9089.9322 -9218.1466 -9218.1466 248.03943 248.03943 94744.403 94744.403 -4043.6839 -4043.6839 Loop time of 18.9309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.824 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.719 | 18.719 | 18.719 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043326 | 0.043326 | 0.043326 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552310 ave 552310 max 552310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552310 Ave neighs/atom = 138.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18435749547, Press = 0.477215096149971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1614000 -9089.9322 -9089.9322 -9218.1466 -9218.1466 248.03943 248.03943 94744.403 94744.403 -4043.6839 -4043.6839 1615000 -9089.6644 -9089.6644 -9220.2087 -9220.2087 252.54669 252.54669 94726.943 94726.943 -751.50259 -751.50259 Loop time of 18.519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552358 ave 552358 max 552358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552358 Ave neighs/atom = 138.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183042140472, Press = 0.496413600497801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1615000 -9089.6644 -9089.6644 -9220.2087 -9220.2087 252.54669 252.54669 94726.943 94726.943 -751.50259 -751.50259 1616000 -9088.3825 -9088.3825 -9218.9992 -9218.9992 252.68692 252.68692 94723.791 94723.791 910.45188 910.45188 Loop time of 17.9869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.996 hours/ns, 55.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.779 | 17.779 | 17.779 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042738 | 0.042738 | 0.042738 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.82 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552382 ave 552382 max 552382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552382 Ave neighs/atom = 138.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182776689271, Press = 0.495665284724077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1616000 -9088.3825 -9088.3825 -9218.9992 -9218.9992 252.68692 252.68692 94723.791 94723.791 910.45188 910.45188 1617000 -9084.1997 -9084.1997 -9219.112 -9219.112 260.99701 260.99701 94721.69 94721.69 -2189.5511 -2189.5511 Loop time of 19.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044483 | 0.044483 | 0.044483 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552464 ave 552464 max 552464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552464 Ave neighs/atom = 138.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.182477696104, Press = 0.477404454439981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1617000 -9084.1997 -9084.1997 -9219.112 -9219.112 260.99701 260.99701 94721.69 94721.69 -2189.5511 -2189.5511 1618000 -9088.6365 -9088.6365 -9218.1798 -9218.1798 250.6102 250.6102 94725.907 94725.907 1126.2731 1126.2731 Loop time of 19.2517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.037 | 19.037 | 19.037 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044248 | 0.044248 | 0.044248 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552518 ave 552518 max 552518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552518 Ave neighs/atom = 138.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182883807955, Press = 0.494671753173357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1618000 -9088.6365 -9088.6365 -9218.1798 -9218.1798 250.6102 250.6102 94725.907 94725.907 1126.2731 1126.2731 1619000 -9084.2314 -9084.2314 -9217.2917 -9217.2917 257.41424 257.41424 94734.408 94734.408 1097.7617 1097.7617 Loop time of 19.2149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044003 | 0.044003 | 0.044003 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552728 ave 552728 max 552728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552728 Ave neighs/atom = 138.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183691619309, Press = 0.487856193670159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1619000 -9084.2314 -9084.2314 -9217.2917 -9217.2917 257.41424 257.41424 94734.408 94734.408 1097.7617 1097.7617 1620000 -9087.7058 -9087.7058 -9218.3393 -9218.3393 252.71947 252.71947 94675.144 94675.144 1667.0302 1667.0302 Loop time of 19.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552368 ave 552368 max 552368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552368 Ave neighs/atom = 138.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184134050658, Press = 0.5010285655915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1620000 -9087.7058 -9087.7058 -9218.3393 -9218.3393 252.71947 252.71947 94675.144 94675.144 1667.0302 1667.0302 1621000 -9087.6495 -9087.6495 -9218.4434 -9218.4434 253.02973 253.02973 94775.653 94775.653 -2483.8772 -2483.8772 Loop time of 19.4682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.83 Neigh | 0.013166 | 0.013166 | 0.013166 | 0.0 | 0.07 Comm | 0.044428 | 0.044428 | 0.044428 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.78 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552390 ave 552390 max 552390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552390 Ave neighs/atom = 138.097 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184570195511, Press = 0.48528994711523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1621000 -9087.6495 -9087.6495 -9218.4434 -9218.4434 253.02973 253.02973 94775.653 94775.653 -2483.8772 -2483.8772 1622000 -9082.1595 -9082.1595 -9216.0195 -9216.0195 258.96136 258.96136 94730.792 94730.792 2225.0186 2225.0186 Loop time of 19.5103 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.255 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.78 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552154 ave 552154 max 552154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552154 Ave neighs/atom = 138.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184591151745, Press = 0.493280992886441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1622000 -9082.1595 -9082.1595 -9216.0195 -9216.0195 258.96136 258.96136 94730.792 94730.792 2225.0186 2225.0186 1623000 -9089.1397 -9089.1397 -9220.7373 -9220.7373 254.58442 254.58442 94718.8 94718.8 -1564.7588 -1564.7588 Loop time of 19.8259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.358 ns/day, 5.507 hours/ns, 50.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.606 | 19.606 | 19.606 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045084 | 0.045084 | 0.045084 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15577 | 0.15577 | 0.15577 | 0.0 | 0.79 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552836 ave 552836 max 552836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552836 Ave neighs/atom = 138.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185416264915, Press = 0.476567797657867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1623000 -9089.1397 -9089.1397 -9220.7373 -9220.7373 254.58442 254.58442 94718.8 94718.8 -1564.7588 -1564.7588 1624000 -9084.7112 -9084.7112 -9219.4783 -9219.4783 260.71607 260.71607 94714.375 94714.375 -1022.1493 -1022.1493 Loop time of 19.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044408 | 0.044408 | 0.044408 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552414 ave 552414 max 552414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552414 Ave neighs/atom = 138.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186260514877, Press = 0.473576979735065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1624000 -9084.7112 -9084.7112 -9219.4783 -9219.4783 260.71607 260.71607 94714.375 94714.375 -1022.1493 -1022.1493 1625000 -9090.7917 -9090.7917 -9220.7409 -9220.7409 251.39551 251.39551 94692.688 94692.688 1610.0257 1610.0257 Loop time of 18.8057 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.594 | 18.594 | 18.594 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043309 | 0.043309 | 0.043309 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552584 ave 552584 max 552584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552584 Ave neighs/atom = 138.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186325501269, Press = 0.498566621635449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1625000 -9090.7917 -9090.7917 -9220.7409 -9220.7409 251.39551 251.39551 94692.688 94692.688 1610.0257 1610.0257 1626000 -9083.3839 -9083.3839 -9216.4928 -9216.4928 257.50816 257.50816 94698.373 94698.373 2381.7318 2381.7318 Loop time of 19.466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.23 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.78 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552620 ave 552620 max 552620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552620 Ave neighs/atom = 138.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186289621691, Press = 0.493208031126036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1626000 -9083.3839 -9083.3839 -9216.4928 -9216.4928 257.50816 257.50816 94698.373 94698.373 2381.7318 2381.7318 1627000 -9088.8655 -9088.8655 -9219.1447 -9219.1447 252.03395 252.03395 94651.635 94651.635 -409.21595 -409.21595 Loop time of 19.3765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.161 | 19.161 | 19.161 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043874 | 0.043874 | 0.043874 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552874 ave 552874 max 552874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552874 Ave neighs/atom = 138.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187145226756, Press = 0.483935726704575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1627000 -9088.8655 -9088.8655 -9219.1447 -9219.1447 252.03395 252.03395 94651.635 94651.635 -409.21595 -409.21595 1628000 -9087.2024 -9087.2024 -9217.9627 -9217.9627 252.96466 252.96466 94772.447 94772.447 -1700.6398 -1700.6398 Loop time of 19.1208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043886 | 0.043886 | 0.043886 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553134 ave 553134 max 553134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553134 Ave neighs/atom = 138.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187145636584, Press = 0.487026270163499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1628000 -9087.2024 -9087.2024 -9217.9627 -9217.9627 252.96466 252.96466 94772.447 94772.447 -1700.6398 -1700.6398 1629000 -9092.4923 -9092.4923 -9223.1606 -9223.1606 252.78676 252.78676 94713.599 94713.599 433.28465 433.28465 Loop time of 18.4745 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552290 ave 552290 max 552290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552290 Ave neighs/atom = 138.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18659072658, Press = 0.489415093542524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1629000 -9092.4923 -9092.4923 -9223.1606 -9223.1606 252.78676 252.78676 94713.599 94713.599 433.28465 433.28465 1630000 -9086.1212 -9086.1212 -9216.4839 -9216.4839 252.19546 252.19546 94678.062 94678.062 2440.8081 2440.8081 Loop time of 19.1194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.905 | 18.905 | 18.905 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043956 | 0.043956 | 0.043956 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552712 ave 552712 max 552712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552712 Ave neighs/atom = 138.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18611641324, Press = 0.497433719671262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1630000 -9086.1212 -9086.1212 -9216.4839 -9216.4839 252.19546 252.19546 94678.062 94678.062 2440.8081 2440.8081 1631000 -9087.5509 -9087.5509 -9219.8718 -9219.8718 255.98386 255.98386 94720.741 94720.741 3146.3945 3146.3945 Loop time of 19.2254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043768 | 0.043768 | 0.043768 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552998 ave 552998 max 552998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552998 Ave neighs/atom = 138.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186318354821, Press = 0.503239534892771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1631000 -9087.5509 -9087.5509 -9219.8718 -9219.8718 255.98386 255.98386 94720.741 94720.741 3146.3945 3146.3945 1632000 -9089.5546 -9089.5546 -9221.0495 -9221.0495 254.38591 254.38591 94683.005 94683.005 -257.92561 -257.92561 Loop time of 19.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043439 | 0.043439 | 0.043439 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552676 ave 552676 max 552676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552676 Ave neighs/atom = 138.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186547214659, Press = 0.495110282247961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1632000 -9089.5546 -9089.5546 -9221.0495 -9221.0495 254.38591 254.38591 94683.005 94683.005 -257.92561 -257.92561 1633000 -9085.6915 -9085.6915 -9217.7459 -9217.7459 255.46818 255.46818 94714.982 94714.982 533.46939 533.46939 Loop time of 20.124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.892 | 19.892 | 19.892 | 0.0 | 98.85 Neigh | 0.013145 | 0.013145 | 0.013145 | 0.0 | 0.07 Comm | 0.045294 | 0.045294 | 0.045294 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.77 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553022 ave 553022 max 553022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553022 Ave neighs/atom = 138.256 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186641179869, Press = 0.494274750672815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1633000 -9085.6915 -9085.6915 -9217.7459 -9217.7459 255.46818 255.46818 94714.982 94714.982 533.46939 533.46939 1634000 -9090.3628 -9090.3628 -9221.8464 -9221.8464 254.36388 254.36388 94639.561 94639.561 -1250.4682 -1250.4682 Loop time of 19.3007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.812 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.78 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552674 ave 552674 max 552674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552674 Ave neighs/atom = 138.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187063928061, Press = 0.485129272564068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1634000 -9090.3628 -9090.3628 -9221.8464 -9221.8464 254.36388 254.36388 94639.561 94639.561 -1250.4682 -1250.4682 1635000 -9083.2344 -9083.2344 -9216.2551 -9216.2551 257.33757 257.33757 94716.537 94716.537 1305.954 1305.954 Loop time of 19.8065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.59 | 19.59 | 19.59 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044516 | 0.044516 | 0.044516 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.77 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553196 ave 553196 max 553196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553196 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187905592323, Press = 0.485364472752976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1635000 -9083.2344 -9083.2344 -9216.2551 -9216.2551 257.33757 257.33757 94716.537 94716.537 1305.954 1305.954 1636000 -9089.1673 -9089.1673 -9221.2643 -9221.2643 255.55071 255.55071 94671.799 94671.799 22.716962 22.716962 Loop time of 18.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.172 hours/ns, 53.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.407 | 18.407 | 18.407 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552828 ave 552828 max 552828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552828 Ave neighs/atom = 138.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188398629308, Press = 0.495012961170742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1636000 -9089.1673 -9089.1673 -9221.2643 -9221.2643 255.55071 255.55071 94671.799 94671.799 22.716962 22.716962 1637000 -9084.4981 -9084.4981 -9216.9039 -9216.9039 256.14795 256.14795 94703.675 94703.675 224.45152 224.45152 Loop time of 20.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.056 | 20.056 | 20.056 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045218 | 0.045218 | 0.045218 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.77 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552830 ave 552830 max 552830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552830 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189180099752, Press = 0.483564502448493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1637000 -9084.4981 -9084.4981 -9216.9039 -9216.9039 256.14795 256.14795 94703.675 94703.675 224.45152 224.45152 1638000 -9089.8598 -9089.8598 -9217.3188 -9217.3188 246.57807 246.57807 94695.807 94695.807 -41.655913 -41.655913 Loop time of 19.5612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.345 | 19.345 | 19.345 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044278 | 0.044278 | 0.044278 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.78 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552698 ave 552698 max 552698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552698 Ave neighs/atom = 138.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189691667486, Press = 0.481236863526505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1638000 -9089.8598 -9089.8598 -9217.3188 -9217.3188 246.57807 246.57807 94695.807 94695.807 -41.655913 -41.655913 1639000 -9092.2359 -9092.2359 -9219.1534 -9219.1534 245.5306 245.5306 94733.282 94733.282 310.80744 310.80744 Loop time of 18.7588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.544 | 18.544 | 18.544 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552768 ave 552768 max 552768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552768 Ave neighs/atom = 138.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190220941504, Press = 0.482770050168015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1639000 -9092.2359 -9092.2359 -9219.1534 -9219.1534 245.5306 245.5306 94733.282 94733.282 310.80744 310.80744 1640000 -9089.4513 -9089.4513 -9220.308 -9220.308 253.15117 253.15117 94862.931 94862.931 -1794.0602 -1794.0602 Loop time of 18.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.278 hours/ns, 52.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.79 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552576 ave 552576 max 552576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552576 Ave neighs/atom = 138.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188697664088, Press = 0.479280950593921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1640000 -9089.4513 -9089.4513 -9220.308 -9220.308 253.15117 253.15117 94862.931 94862.931 -1794.0602 -1794.0602 1641000 -9090.1386 -9090.1386 -9222.2137 -9222.2137 255.50822 255.50822 94730.205 94730.205 -779.78203 -779.78203 Loop time of 18.8572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.645 | 18.645 | 18.645 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043314 | 0.043314 | 0.043314 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551914 ave 551914 max 551914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551914 Ave neighs/atom = 137.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188378477677, Press = 0.483381988414506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1641000 -9090.1386 -9090.1386 -9222.2137 -9222.2137 255.50822 255.50822 94730.205 94730.205 -779.78203 -779.78203 1642000 -9087.36 -9087.36 -9219.0271 -9219.0271 254.7188 254.7188 94668.712 94668.712 694.8258 694.8258 Loop time of 18.0392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.790 ns/day, 5.011 hours/ns, 55.435 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04268 | 0.04268 | 0.04268 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.81 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552736 ave 552736 max 552736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552736 Ave neighs/atom = 138.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187695774002, Press = 0.48615713088736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1642000 -9087.36 -9087.36 -9219.0271 -9219.0271 254.7188 254.7188 94668.712 94668.712 694.8258 694.8258 1643000 -9093.7862 -9093.7862 -9221.8586 -9221.8586 247.76473 247.76473 94706.661 94706.661 2341.387 2341.387 Loop time of 19.415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.181 | 19.181 | 19.181 | 0.0 | 98.79 Neigh | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.09 Comm | 0.04442 | 0.04442 | 0.04442 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552820 ave 552820 max 552820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552820 Ave neighs/atom = 138.205 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187039638155, Press = 0.484955766177459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1643000 -9093.7862 -9093.7862 -9221.8586 -9221.8586 247.76473 247.76473 94706.661 94706.661 2341.387 2341.387 1644000 -9086.3202 -9086.3202 -9217.3112 -9217.3112 253.41106 253.41106 94685.101 94685.101 2713.0007 2713.0007 Loop time of 19.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.194 | 19.194 | 19.194 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044107 | 0.044107 | 0.044107 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552986 ave 552986 max 552986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552986 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186477419924, Press = 0.486625493860351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1644000 -9086.3202 -9086.3202 -9217.3112 -9217.3112 253.41106 253.41106 94685.101 94685.101 2713.0007 2713.0007 1645000 -9088.2153 -9088.2153 -9221.2774 -9221.2774 257.41779 257.41779 94684.07 94684.07 1068.9501 1068.9501 Loop time of 19.5331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.318 | 19.318 | 19.318 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044115 | 0.044115 | 0.044115 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.78 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552662 ave 552662 max 552662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552662 Ave neighs/atom = 138.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186653045087, Press = 0.503387412118617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1645000 -9088.2153 -9088.2153 -9221.2774 -9221.2774 257.41779 257.41779 94684.07 94684.07 1068.9501 1068.9501 1646000 -9085.4649 -9085.4649 -9216.6715 -9216.6715 253.82791 253.82791 94677.514 94677.514 1528.1515 1528.1515 Loop time of 18.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043129 | 0.043129 | 0.043129 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.81 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552746 ave 552746 max 552746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552746 Ave neighs/atom = 138.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18705178739, Press = 0.501809218658723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1646000 -9085.4649 -9085.4649 -9216.6715 -9216.6715 253.82791 253.82791 94677.514 94677.514 1528.1515 1528.1515 1647000 -9089.7963 -9089.7963 -9220.9934 -9220.9934 253.80967 253.80967 94739.786 94739.786 542.84044 542.84044 Loop time of 19.174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045776 | 0.045776 | 0.045776 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553012 ave 553012 max 553012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553012 Ave neighs/atom = 138.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187315494605, Press = 0.484761845333253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1647000 -9089.7963 -9089.7963 -9220.9934 -9220.9934 253.80967 253.80967 94739.786 94739.786 542.84044 542.84044 1648000 -9084.5576 -9084.5576 -9216.1112 -9216.1112 254.49945 254.49945 94749.841 94749.841 -1378.1448 -1378.1448 Loop time of 19.0803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.79 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552734 ave 552734 max 552734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552734 Ave neighs/atom = 138.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188251345214, Press = 0.48760161475251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1648000 -9084.5576 -9084.5576 -9216.1112 -9216.1112 254.49945 254.49945 94749.841 94749.841 -1378.1448 -1378.1448 1649000 -9090.2005 -9090.2005 -9221.4117 -9221.4117 253.83715 253.83715 94812.31 94812.31 -586.99438 -586.99438 Loop time of 18.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042969 | 0.042969 | 0.042969 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.81 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552342 ave 552342 max 552342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552342 Ave neighs/atom = 138.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188793014616, Press = 0.480337592035703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1649000 -9090.2005 -9090.2005 -9221.4117 -9221.4117 253.83715 253.83715 94812.31 94812.31 -586.99438 -586.99438 1650000 -9083.3062 -9083.3062 -9215.7635 -9215.7635 256.24762 256.24762 94763.997 94763.997 36.580156 36.580156 Loop time of 18.5797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043189 | 0.043189 | 0.043189 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552078 ave 552078 max 552078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552078 Ave neighs/atom = 138.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189136160253, Press = 0.491986733609492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1650000 -9083.3062 -9083.3062 -9215.7635 -9215.7635 256.24762 256.24762 94763.997 94763.997 36.580156 36.580156 1651000 -9090.024 -9090.024 -9220.5736 -9220.5736 252.55714 252.55714 94803.107 94803.107 -230.76697 -230.76697 Loop time of 18.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.714 ns/day, 5.092 hours/ns, 54.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04321 | 0.04321 | 0.04321 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552430 ave 552430 max 552430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552430 Ave neighs/atom = 138.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189489670051, Press = 0.489325352667652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1651000 -9090.024 -9090.024 -9220.5736 -9220.5736 252.55714 252.55714 94803.107 94803.107 -230.76697 -230.76697 1652000 -9091.2194 -9091.2194 -9223.0356 -9223.0356 255.00754 255.00754 94826.921 94826.921 3271.3027 3271.3027 Loop time of 19.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043792 | 0.043792 | 0.043792 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552338 ave 552338 max 552338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552338 Ave neighs/atom = 138.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188351878646, Press = 0.495014106907483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1652000 -9091.2194 -9091.2194 -9223.0356 -9223.0356 255.00754 255.00754 94826.921 94826.921 3271.3027 3271.3027 1653000 -9089.4528 -9089.4528 -9220.5846 -9220.5846 253.68334 253.68334 94786.406 94786.406 -442.06311 -442.06311 Loop time of 18.951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.739 | 18.739 | 18.739 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552276 ave 552276 max 552276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552276 Ave neighs/atom = 138.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18818072222, Press = 0.487869143479086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1653000 -9089.4528 -9089.4528 -9220.5846 -9220.5846 253.68334 253.68334 94786.406 94786.406 -442.06311 -442.06311 1654000 -9089.6455 -9089.6455 -9220.2468 -9220.2468 252.65714 252.65714 94798.772 94798.772 465.03379 465.03379 Loop time of 18.5316 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.321 | 18.321 | 18.321 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043142 | 0.043142 | 0.043142 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.80 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552370 ave 552370 max 552370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552370 Ave neighs/atom = 138.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187217706618, Press = 0.476074768552783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1654000 -9089.6455 -9089.6455 -9220.2468 -9220.2468 252.65714 252.65714 94798.772 94798.772 465.03379 465.03379 1655000 -9092.2308 -9092.2308 -9223.814 -9223.814 254.55671 254.55671 94854.752 94854.752 -1973.8152 -1973.8152 Loop time of 19.4308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.216 | 19.216 | 19.216 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 0.23 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.78 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552254 ave 552254 max 552254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552254 Ave neighs/atom = 138.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187305375357, Press = 0.491402707389315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1655000 -9092.2308 -9092.2308 -9223.814 -9223.814 254.55671 254.55671 94854.752 94854.752 -1973.8152 -1973.8152 1656000 -9085.57 -9085.57 -9216.007 -9216.007 252.33913 252.33913 94871.514 94871.514 -1079.7852 -1079.7852 Loop time of 18.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.044 | 18.044 | 18.044 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042849 | 0.042849 | 0.042849 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551882 ave 551882 max 551882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551882 Ave neighs/atom = 137.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188496715617, Press = 0.481161165536527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1656000 -9085.57 -9085.57 -9216.007 -9216.007 252.33913 252.33913 94871.514 94871.514 -1079.7852 -1079.7852 1657000 -9091.697 -9091.697 -9220.0708 -9220.0708 248.34785 248.34785 94842.737 94842.737 501.40159 501.40159 Loop time of 19.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.08 | 19.08 | 19.08 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043878 | 0.043878 | 0.043878 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.78 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551796 ave 551796 max 551796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551796 Ave neighs/atom = 137.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18870758625, Press = 0.481723716387047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1657000 -9091.697 -9091.697 -9220.0708 -9220.0708 248.34785 248.34785 94842.737 94842.737 501.40159 501.40159 1658000 -9087.5216 -9087.5216 -9217.6555 -9217.6555 251.75298 251.75298 94827.205 94827.205 -897.86867 -897.86867 Loop time of 19.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552026 ave 552026 max 552026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552026 Ave neighs/atom = 138.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188659299877, Press = 0.483270047164235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1658000 -9087.5216 -9087.5216 -9217.6555 -9217.6555 251.75298 251.75298 94827.205 94827.205 -897.86867 -897.86867 1659000 -9088.2318 -9088.2318 -9219.7665 -9219.7665 254.46286 254.46286 94849.841 94849.841 -2354.0876 -2354.0876 Loop time of 18.6355 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.425 | 18.425 | 18.425 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552046 ave 552046 max 552046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552046 Ave neighs/atom = 138.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18867616013, Press = 0.485100659664913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1659000 -9088.2318 -9088.2318 -9219.7665 -9219.7665 254.46286 254.46286 94849.841 94849.841 -2354.0876 -2354.0876 1660000 -9090.6303 -9090.6303 -9221.503 -9221.503 253.18222 253.18222 94761.378 94761.378 -10.578408 -10.578408 Loop time of 18.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.539 | 18.539 | 18.539 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552234 ave 552234 max 552234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552234 Ave neighs/atom = 138.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189651633693, Press = 0.486809512765527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1660000 -9090.6303 -9090.6303 -9221.503 -9221.503 253.18222 253.18222 94761.378 94761.378 -10.578408 -10.578408 1661000 -9086.9009 -9086.9009 -9219.4848 -9219.4848 256.49252 256.49252 94792.45 94792.45 2246.4488 2246.4488 Loop time of 17.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.846 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042204 | 0.042204 | 0.042204 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.82 Other | | 0.01812 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552296 ave 552296 max 552296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552296 Ave neighs/atom = 138.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189985584827, Press = 0.477144965573122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1661000 -9086.9009 -9086.9009 -9219.4848 -9219.4848 256.49252 256.49252 94792.45 94792.45 2246.4488 2246.4488 1662000 -9088.9844 -9088.9844 -9219.5997 -9219.5997 252.6843 252.6843 94841.176 94841.176 -848.93212 -848.93212 Loop time of 19.2253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043951 | 0.043951 | 0.043951 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552450 ave 552450 max 552450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552450 Ave neighs/atom = 138.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190496169375, Press = 0.49495610682395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1662000 -9088.9844 -9088.9844 -9219.5997 -9219.5997 252.6843 252.6843 94841.176 94841.176 -848.93212 -848.93212 1663000 -9091.9207 -9091.9207 -9222.8497 -9222.8497 253.29091 253.29091 94873.329 94873.329 -321.14511 -321.14511 Loop time of 18.7307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043242 | 0.043242 | 0.043242 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.79 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552204 ave 552204 max 552204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552204 Ave neighs/atom = 138.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190529617965, Press = 0.493526119781622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1663000 -9091.9207 -9091.9207 -9222.8497 -9222.8497 253.29091 253.29091 94873.329 94873.329 -321.14511 -321.14511 1664000 -9088.169 -9088.169 -9221.9465 -9221.9465 258.80168 258.80168 94857.58 94857.58 -2261.7297 -2261.7297 Loop time of 18.7041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.493 | 18.493 | 18.493 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551774 ave 551774 max 551774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551774 Ave neighs/atom = 137.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1895537916, Press = 0.46067603418334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1664000 -9088.169 -9088.169 -9221.9465 -9221.9465 258.80168 258.80168 94857.58 94857.58 -2261.7297 -2261.7297 1665000 -9092.125 -9092.125 -9222.7568 -9222.7568 252.71608 252.71608 94840.862 94840.862 -372.45709 -372.45709 Loop time of 19.1649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043744 | 0.043744 | 0.043744 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552156 ave 552156 max 552156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552156 Ave neighs/atom = 138.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189046617953, Press = 0.472910831522775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1665000 -9092.125 -9092.125 -9222.7568 -9222.7568 252.71608 252.71608 94840.862 94840.862 -372.45709 -372.45709 1666000 -9086.7356 -9086.7356 -9220.416 -9220.416 258.61368 258.61368 94804.119 94804.119 259.77147 259.77147 Loop time of 18.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.879 | 17.879 | 17.879 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 0.81 Other | | 0.01816 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551766 ave 551766 max 551766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551766 Ave neighs/atom = 137.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188952527234, Press = 0.467689962946085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1666000 -9086.7356 -9086.7356 -9220.416 -9220.416 258.61368 258.61368 94804.119 94804.119 259.77147 259.77147 1667000 -9091.5195 -9091.5195 -9221.4666 -9221.4666 251.39146 251.39146 94800.583 94800.583 824.60326 824.60326 Loop time of 18.6498 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.181 hours/ns, 53.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552130 ave 552130 max 552130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552130 Ave neighs/atom = 138.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189623269475, Press = 0.478869326293838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1667000 -9091.5195 -9091.5195 -9221.4666 -9221.4666 251.39146 251.39146 94800.583 94800.583 824.60326 824.60326 1668000 -9090.2002 -9090.2002 -9221.4662 -9221.4662 253.94287 253.94287 94807.974 94807.974 137.70398 137.70398 Loop time of 19.033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.287 hours/ns, 52.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.819 | 18.819 | 18.819 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552430 ave 552430 max 552430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552430 Ave neighs/atom = 138.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190174588404, Press = 0.488428315460519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1668000 -9090.2002 -9090.2002 -9221.4662 -9221.4662 253.94287 253.94287 94807.974 94807.974 137.70398 137.70398 1669000 -9088.4056 -9088.4056 -9221.652 -9221.652 257.77407 257.77407 94753.112 94753.112 -703.56112 -703.56112 Loop time of 19.2969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.360 hours/ns, 51.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.082 | 19.082 | 19.082 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043895 | 0.043895 | 0.043895 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552244 ave 552244 max 552244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552244 Ave neighs/atom = 138.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190914365332, Press = 0.48095564224151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1669000 -9088.4056 -9088.4056 -9221.652 -9221.652 257.77407 257.77407 94753.112 94753.112 -703.56112 -703.56112 1670000 -9087.8294 -9087.8294 -9220.0675 -9220.0675 255.82355 255.82355 94905.488 94905.488 -166.16316 -166.16316 Loop time of 18.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.331 | 18.331 | 18.331 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552622 ave 552622 max 552622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552622 Ave neighs/atom = 138.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191074065117, Press = 0.480846724638478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1670000 -9087.8294 -9087.8294 -9220.0675 -9220.0675 255.82355 255.82355 94905.488 94905.488 -166.16316 -166.16316 1671000 -9092.5012 -9092.5012 -9221.9985 -9221.9985 250.52144 250.52144 94784.096 94784.096 -1481.4151 -1481.4151 Loop time of 18.2464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.037 | 18.037 | 18.037 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042836 | 0.042836 | 0.042836 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.81 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551388 ave 551388 max 551388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551388 Ave neighs/atom = 137.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190747151027, Press = 0.48439434601186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1671000 -9092.5012 -9092.5012 -9221.9985 -9221.9985 250.52144 250.52144 94784.096 94784.096 -1481.4151 -1481.4151 1672000 -9089.7028 -9089.7028 -9221.0647 -9221.0647 254.12847 254.12847 94851.397 94851.397 -1531.0637 -1531.0637 Loop time of 19.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.358 hours/ns, 51.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.073 | 19.073 | 19.073 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04407 | 0.04407 | 0.04407 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552554 ave 552554 max 552554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552554 Ave neighs/atom = 138.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190339631686, Press = 0.476644159216573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1672000 -9089.7028 -9089.7028 -9221.0647 -9221.0647 254.12847 254.12847 94851.397 94851.397 -1531.0637 -1531.0637 1673000 -9093.9534 -9093.9534 -9224.2683 -9224.2683 252.10301 252.10301 94818.502 94818.502 1844.39 1844.39 Loop time of 18.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043753 | 0.043753 | 0.043753 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551940 ave 551940 max 551940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551940 Ave neighs/atom = 137.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.19019558559, Press = 0.484438139073433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1673000 -9093.9534 -9093.9534 -9224.2683 -9224.2683 252.10301 252.10301 94818.502 94818.502 1844.39 1844.39 1674000 -9088.2071 -9088.2071 -9218.6248 -9218.6248 252.30196 252.30196 94882.487 94882.487 -1445.1842 -1445.1842 Loop time of 18.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043803 | 0.043803 | 0.043803 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551886 ave 551886 max 551886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551886 Ave neighs/atom = 137.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189112141075, Press = 0.479712315104952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1674000 -9088.2071 -9088.2071 -9218.6248 -9218.6248 252.30196 252.30196 94882.487 94882.487 -1445.1842 -1445.1842 1675000 -9091.122 -9091.122 -9219.7876 -9219.7876 248.91234 248.91234 94778.426 94778.426 1199.6743 1199.6743 Loop time of 18.7051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.493 | 18.493 | 18.493 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.80 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551934 ave 551934 max 551934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551934 Ave neighs/atom = 137.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1891540929, Press = 0.468662309217039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1675000 -9091.122 -9091.122 -9219.7876 -9219.7876 248.91234 248.91234 94778.426 94778.426 1199.6743 1199.6743 1676000 -9089.0438 -9089.0438 -9220.2289 -9220.2289 253.78649 253.78649 94788.96 94788.96 -160.22327 -160.22327 Loop time of 19.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044641 | 0.044641 | 0.044641 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.79 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552330 ave 552330 max 552330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552330 Ave neighs/atom = 138.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190128870682, Press = 0.483996646353681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1676000 -9089.0438 -9089.0438 -9220.2289 -9220.2289 253.78649 253.78649 94788.96 94788.96 -160.22327 -160.22327 1677000 -9087.8574 -9087.8574 -9218.2106 -9218.2106 252.17706 252.17706 94849.913 94849.913 472.66784 472.66784 Loop time of 18.9828 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.767 | 18.767 | 18.767 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552470 ave 552470 max 552470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552470 Ave neighs/atom = 138.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190607341785, Press = 0.479284758174889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1677000 -9087.8574 -9087.8574 -9218.2106 -9218.2106 252.17706 252.17706 94849.913 94849.913 472.66784 472.66784 1678000 -9093.3185 -9093.3185 -9221.9878 -9221.9878 248.91959 248.91959 94760.059 94760.059 2050.01 2050.01 Loop time of 19.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044037 | 0.044037 | 0.044037 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552062 ave 552062 max 552062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552062 Ave neighs/atom = 138.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1912190628, Press = 0.481859402494455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1678000 -9093.3185 -9093.3185 -9221.9878 -9221.9878 248.91959 248.91959 94760.059 94760.059 2050.01 2050.01 1679000 -9092.9781 -9092.9781 -9222.4263 -9222.4263 250.42626 250.42626 94865.903 94865.903 -451.57911 -451.57911 Loop time of 19.441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.400 hours/ns, 51.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.226 | 19.226 | 19.226 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044276 | 0.044276 | 0.044276 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552488 ave 552488 max 552488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552488 Ave neighs/atom = 138.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191592216113, Press = 0.488180679359558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1679000 -9092.9781 -9092.9781 -9222.4263 -9222.4263 250.42626 250.42626 94865.903 94865.903 -451.57911 -451.57911 1680000 -9089.9061 -9089.9061 -9220.0218 -9220.0218 251.71757 251.71757 94737.756 94737.756 38.53244 38.53244 Loop time of 18.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.253 hours/ns, 52.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.7 | 18.7 | 18.7 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043486 | 0.043486 | 0.043486 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.79 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551942 ave 551942 max 551942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551942 Ave neighs/atom = 137.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190901265537, Press = 0.478330211205703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1680000 -9089.9061 -9089.9061 -9220.0218 -9220.0218 251.71757 251.71757 94737.756 94737.756 38.53244 38.53244 1681000 -9091.7935 -9091.7935 -9223.1365 -9223.1365 254.09202 254.09202 94823.367 94823.367 -312.57631 -312.57631 Loop time of 19.2412 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.027 | 19.027 | 19.027 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043813 | 0.043813 | 0.043813 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552610 ave 552610 max 552610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552610 Ave neighs/atom = 138.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190577750497, Press = 0.469910168536108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1681000 -9091.7935 -9091.7935 -9223.1365 -9223.1365 254.09202 254.09202 94823.367 94823.367 -312.57631 -312.57631 1682000 -9088.8878 -9088.8878 -9218.8253 -9218.8253 251.37298 251.37298 94901.845 94901.845 -1064.8557 -1064.8557 Loop time of 18.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04344 | 0.04344 | 0.04344 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552082 ave 552082 max 552082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552082 Ave neighs/atom = 138.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190343186947, Press = 0.472794290860731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1682000 -9088.8878 -9088.8878 -9218.8253 -9218.8253 251.37298 251.37298 94901.845 94901.845 -1064.8557 -1064.8557 1683000 -9086.4332 -9086.4332 -9220.5391 -9220.5391 259.43691 259.43691 94802.996 94802.996 80.537758 80.537758 Loop time of 18.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551660 ave 551660 max 551660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551660 Ave neighs/atom = 137.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191031889841, Press = 0.472125200015899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1683000 -9086.4332 -9086.4332 -9220.5391 -9220.5391 259.43691 259.43691 94802.996 94802.996 80.537758 80.537758 1684000 -9092.0902 -9092.0902 -9222.2062 -9222.2062 251.71812 251.71812 94838.236 94838.236 304.04486 304.04486 Loop time of 19.2216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.025 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.007 | 19.007 | 19.007 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044003 | 0.044003 | 0.044003 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552184 ave 552184 max 552184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552184 Ave neighs/atom = 138.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190292613043, Press = 0.467764602336963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1684000 -9092.0902 -9092.0902 -9222.2062 -9222.2062 251.71812 251.71812 94838.236 94838.236 304.04486 304.04486 1685000 -9090.5713 -9090.5713 -9221.0727 -9221.0727 252.46389 252.46389 94833.076 94833.076 1187.4297 1187.4297 Loop time of 18.8927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.68 | 18.68 | 18.68 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043583 | 0.043583 | 0.043583 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552038 ave 552038 max 552038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552038 Ave neighs/atom = 138.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189789189736, Press = 0.481586026659613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1685000 -9090.5713 -9090.5713 -9221.0727 -9221.0727 252.46389 252.46389 94833.076 94833.076 1187.4297 1187.4297 1686000 -9087.8529 -9087.8529 -9216.3696 -9216.3696 248.62444 248.62444 94811.448 94811.448 2234.4061 2234.4061 Loop time of 19.3192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.366 hours/ns, 51.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.104 | 19.104 | 19.104 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044096 | 0.044096 | 0.044096 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552064 ave 552064 max 552064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552064 Ave neighs/atom = 138.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189039067113, Press = 0.482412256280843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1686000 -9087.8529 -9087.8529 -9216.3696 -9216.3696 248.62444 248.62444 94811.448 94811.448 2234.4061 2234.4061 1687000 -9089.56 -9089.56 -9221.1695 -9221.1695 254.60767 254.60767 94877.617 94877.617 -3448.8152 -3448.8152 Loop time of 18.0776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042655 | 0.042655 | 0.042655 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552216 ave 552216 max 552216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552216 Ave neighs/atom = 138.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188998027529, Press = 0.460002907970007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1687000 -9089.56 -9089.56 -9221.1695 -9221.1695 254.60767 254.60767 94877.617 94877.617 -3448.8152 -3448.8152 1688000 -9094.0052 -9094.0052 -9222.6302 -9222.6302 248.83376 248.83376 94799.676 94799.676 2729.6067 2729.6067 Loop time of 19.5836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.440 hours/ns, 51.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.368 | 19.368 | 19.368 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044309 | 0.044309 | 0.044309 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551806 ave 551806 max 551806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551806 Ave neighs/atom = 137.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188285123211, Press = 0.466581834754055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1688000 -9094.0052 -9094.0052 -9222.6302 -9222.6302 248.83376 248.83376 94799.676 94799.676 2729.6067 2729.6067 1689000 -9089.6297 -9089.6297 -9220.8988 -9220.8988 253.9489 253.9489 94825.014 94825.014 -793.46956 -793.46956 Loop time of 19.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552244 ave 552244 max 552244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552244 Ave neighs/atom = 138.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188284067008, Press = 0.479489410179958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1689000 -9089.6297 -9089.6297 -9220.8988 -9220.8988 253.9489 253.9489 94825.014 94825.014 -793.46956 -793.46956 1690000 -9092.6779 -9092.6779 -9223.0932 -9223.0932 252.29721 252.29721 94894.275 94894.275 699.0947 699.0947 Loop time of 18.6973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.486 | 18.486 | 18.486 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043446 | 0.043446 | 0.043446 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552006 ave 552006 max 552006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552006 Ave neighs/atom = 138.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187601503943, Press = 0.480260545808561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1690000 -9092.6779 -9092.6779 -9223.0932 -9223.0932 252.29721 252.29721 94894.275 94894.275 699.0947 699.0947 1691000 -9087.2171 -9087.2171 -9218.7321 -9218.7321 254.4247 254.4247 94901.195 94901.195 -567.38796 -567.38796 Loop time of 19.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.457 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043891 | 0.043891 | 0.043891 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.78 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551934 ave 551934 max 551934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551934 Ave neighs/atom = 137.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187642838162, Press = 0.473282807965836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1691000 -9087.2171 -9087.2171 -9218.7321 -9218.7321 254.4247 254.4247 94901.195 94901.195 -567.38796 -567.38796 1692000 -9092.1227 -9092.1227 -9221.4656 -9221.4656 250.22261 250.22261 94834.971 94834.971 573.75815 573.75815 Loop time of 18.5919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.381 | 18.381 | 18.381 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551430 ave 551430 max 551430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551430 Ave neighs/atom = 137.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188097502299, Press = 0.482264723521161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1692000 -9092.1227 -9092.1227 -9221.4656 -9221.4656 250.22261 250.22261 94834.971 94834.971 573.75815 573.75815 1693000 -9087.8561 -9087.8561 -9218.1457 -9218.1457 252.05404 252.05404 94834.943 94834.943 -422.86282 -422.86282 Loop time of 18.665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552244 ave 552244 max 552244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552244 Ave neighs/atom = 138.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18915574238, Press = 0.461847279095107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1693000 -9087.8561 -9087.8561 -9218.1457 -9218.1457 252.05404 252.05404 94834.943 94834.943 -422.86282 -422.86282 1694000 -9090.8017 -9090.8017 -9220.2777 -9220.2777 250.48001 250.48001 94844.046 94844.046 3362.3161 3362.3161 Loop time of 18.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.119 hours/ns, 54.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.217 | 18.217 | 18.217 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043439 | 0.043439 | 0.043439 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.81 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551974 ave 551974 max 551974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551974 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188850595203, Press = 0.483261855312038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1694000 -9090.8017 -9090.8017 -9220.2777 -9220.2777 250.48001 250.48001 94844.046 94844.046 3362.3161 3362.3161 1695000 -9089.7718 -9089.7718 -9222.4923 -9222.4923 256.75673 256.75673 94908.106 94908.106 -1243.4544 -1243.4544 Loop time of 18.7115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.5 | 18.5 | 18.5 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043613 | 0.043613 | 0.043613 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551836 ave 551836 max 551836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551836 Ave neighs/atom = 137.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188103085869, Press = 0.477353406813618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1695000 -9089.7718 -9089.7718 -9222.4923 -9222.4923 256.75673 256.75673 94908.106 94908.106 -1243.4544 -1243.4544 1696000 -9094.1595 -9094.1595 -9222.0045 -9222.0045 247.32492 247.32492 94793.499 94793.499 1078.6158 1078.6158 Loop time of 18.8737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.243 hours/ns, 52.984 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.661 | 18.661 | 18.661 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551496 ave 551496 max 551496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551496 Ave neighs/atom = 137.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187780772515, Press = 0.481747603599375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1696000 -9094.1595 -9094.1595 -9222.0045 -9222.0045 247.32492 247.32492 94793.499 94793.499 1078.6158 1078.6158 1697000 -9089.5909 -9089.5909 -9221.9909 -9221.9909 256.1368 256.1368 94879.835 94879.835 -985.67153 -985.67153 Loop time of 19.4861 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.27 | 19.27 | 19.27 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044299 | 0.044299 | 0.044299 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552366 ave 552366 max 552366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552366 Ave neighs/atom = 138.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186815504226, Press = 0.478194042288899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1697000 -9089.5909 -9089.5909 -9221.9909 -9221.9909 256.1368 256.1368 94879.835 94879.835 -985.67153 -985.67153 1698000 -9097.0803 -9097.0803 -9224.7394 -9224.7394 246.96521 246.96521 94855.747 94855.747 -1855.6733 -1855.6733 Loop time of 19.3648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044185 | 0.044185 | 0.044185 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551712 ave 551712 max 551712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551712 Ave neighs/atom = 137.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186209426882, Press = 0.467593141149975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1698000 -9097.0803 -9097.0803 -9224.7394 -9224.7394 246.96521 246.96521 94855.747 94855.747 -1855.6733 -1855.6733 1699000 -9089.685 -9089.685 -9222.7941 -9222.7941 257.50866 257.50866 94873.033 94873.033 -1445.6733 -1445.6733 Loop time of 17.6606 on 1 procs for 1000 steps with 4000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.453 | 17.453 | 17.453 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043391 | 0.043391 | 0.043391 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14589 | 0.14589 | 0.14589 | 0.0 | 0.83 Other | | 0.01786 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551942 ave 551942 max 551942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551942 Ave neighs/atom = 137.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18527219358, Press = 0.476128683147822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1699000 -9089.685 -9089.685 -9222.7941 -9222.7941 257.50866 257.50866 94873.033 94873.033 -1445.6733 -1445.6733 1700000 -9094.7894 -9094.7894 -9223.6565 -9223.6565 249.30222 249.30222 94867.777 94867.777 -107.59096 -107.59096 Loop time of 19.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.07 | 19.07 | 19.07 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.79 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551854 ave 551854 max 551854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551854 Ave neighs/atom = 137.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184601094021, Press = 0.475577955810901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1700000 -9094.7894 -9094.7894 -9223.6565 -9223.6565 249.30222 249.30222 94867.777 94867.777 -107.59096 -107.59096 1701000 -9088.1841 -9088.1841 -9221.507 -9221.507 257.92213 257.92213 94805.573 94805.573 -1067.8908 -1067.8908 Loop time of 18.5804 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043112 | 0.043112 | 0.043112 | 0.0 | 0.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.80 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551962 ave 551962 max 551962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551962 Ave neighs/atom = 137.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183931050814, Press = 0.471306381958549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1701000 -9088.1841 -9088.1841 -9221.507 -9221.507 257.92213 257.92213 94805.573 94805.573 -1067.8908 -1067.8908 1702000 -9089.1273 -9089.1273 -9221.9394 -9221.9394 256.93396 256.93396 94867.73 94867.73 472.83778 472.83778 Loop time of 18.9332 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.259 hours/ns, 52.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.81 Neigh | 0.013148 | 0.013148 | 0.013148 | 0.0 | 0.07 Comm | 0.043692 | 0.043692 | 0.043692 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551776 ave 551776 max 551776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551776 Ave neighs/atom = 137.944 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.183865106499, Press = 0.470392525726981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1702000 -9089.1273 -9089.1273 -9221.9394 -9221.9394 256.93396 256.93396 94867.73 94867.73 472.83778 472.83778 1703000 -9092.1843 -9092.1843 -9223.0973 -9223.0973 253.26005 253.26005 94898.038 94898.038 -1132.205 -1132.205 Loop time of 17.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.957 hours/ns, 56.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.638 | 17.638 | 17.638 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042428 | 0.042428 | 0.042428 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.82 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551746 ave 551746 max 551746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551746 Ave neighs/atom = 137.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184008631107, Press = 0.478650720992202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1703000 -9092.1843 -9092.1843 -9223.0973 -9223.0973 253.26005 253.26005 94898.038 94898.038 -1132.205 -1132.205 1704000 -9086.1413 -9086.1413 -9219.0951 -9219.0951 257.20807 257.20807 94861.026 94861.026 -1178.3735 -1178.3735 Loop time of 19.5662 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.349 | 19.349 | 19.349 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044412 | 0.044412 | 0.044412 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.78 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551618 ave 551618 max 551618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551618 Ave neighs/atom = 137.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184723489365, Press = 0.48240461274801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1704000 -9086.1413 -9086.1413 -9219.0951 -9219.0951 257.20807 257.20807 94861.026 94861.026 -1178.3735 -1178.3735 1705000 -9092.1412 -9092.1412 -9221.6646 -9221.6646 250.57184 250.57184 94850.968 94850.968 -66.689519 -66.689519 Loop time of 18.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.579 | 18.579 | 18.579 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043281 | 0.043281 | 0.043281 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552038 ave 552038 max 552038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552038 Ave neighs/atom = 138.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185147705364, Press = 0.46272870258096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1705000 -9092.1412 -9092.1412 -9221.6646 -9221.6646 250.57184 250.57184 94850.968 94850.968 -66.689519 -66.689519 1706000 -9090.5366 -9090.5366 -9223.272 -9223.272 256.78564 256.78564 94843.347 94843.347 219.5158 219.5158 Loop time of 19.2206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.006 | 19.006 | 19.006 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044142 | 0.044142 | 0.044142 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552056 ave 552056 max 552056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552056 Ave neighs/atom = 138.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185073717275, Press = 0.468106747168868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1706000 -9090.5366 -9090.5366 -9223.272 -9223.272 256.78564 256.78564 94843.347 94843.347 219.5158 219.5158 1707000 -9090.2718 -9090.2718 -9219.5466 -9219.5466 250.09084 250.09084 94811.532 94811.532 -478.81702 -478.81702 Loop time of 18.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551890 ave 551890 max 551890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551890 Ave neighs/atom = 137.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184759680457, Press = 0.476501483763522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1707000 -9090.2718 -9090.2718 -9219.5466 -9219.5466 250.09084 250.09084 94811.532 94811.532 -478.81702 -478.81702 1708000 -9089.4641 -9089.4641 -9222.2979 -9222.2979 256.97608 256.97608 94875.621 94875.621 -973.67339 -973.67339 Loop time of 18.7991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 98.80 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.07 Comm | 0.043665 | 0.043665 | 0.043665 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552492 ave 552492 max 552492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552492 Ave neighs/atom = 138.123 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185635236545, Press = 0.45547386178306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1708000 -9089.4641 -9089.4641 -9222.2979 -9222.2979 256.97608 256.97608 94875.621 94875.621 -973.67339 -973.67339 1709000 -9089.6861 -9089.6861 -9222.1863 -9222.1863 256.33071 256.33071 94833.052 94833.052 -1454.3651 -1454.3651 Loop time of 18.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043721 | 0.043721 | 0.043721 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552070 ave 552070 max 552070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552070 Ave neighs/atom = 138.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185283543242, Press = 0.470654813027392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1709000 -9089.6861 -9089.6861 -9222.1863 -9222.1863 256.33071 256.33071 94833.052 94833.052 -1454.3651 -1454.3651 1710000 -9091.4936 -9091.4936 -9220.378 -9220.378 249.33569 249.33569 94908.889 94908.889 1143.3416 1143.3416 Loop time of 19.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.342 | 19.342 | 19.342 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551904 ave 551904 max 551904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551904 Ave neighs/atom = 137.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18542427408, Press = 0.472900391903397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1710000 -9091.4936 -9091.4936 -9220.378 -9220.378 249.33569 249.33569 94908.889 94908.889 1143.3416 1143.3416 1711000 -9088.402 -9088.402 -9219.4369 -9219.4369 253.49587 253.49587 94857.721 94857.721 -1352.9378 -1352.9378 Loop time of 18.4816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551564 ave 551564 max 551564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551564 Ave neighs/atom = 137.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185865540352, Press = 0.466054467549799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1711000 -9088.402 -9088.402 -9219.4369 -9219.4369 253.49587 253.49587 94857.721 94857.721 -1352.9378 -1352.9378 1712000 -9089.8574 -9089.8574 -9222.5516 -9222.5516 256.70578 256.70578 94775.132 94775.132 822.6601 822.6601 Loop time of 19.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.78 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551926 ave 551926 max 551926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551926 Ave neighs/atom = 137.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186711206277, Press = 0.481622539380678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1712000 -9089.8574 -9089.8574 -9222.5516 -9222.5516 256.70578 256.70578 94775.132 94775.132 822.6601 822.6601 1713000 -9088.9073 -9088.9073 -9218.2788 -9218.2788 250.27807 250.27807 94844.367 94844.367 -462.18083 -462.18083 Loop time of 19.2895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044041 | 0.044041 | 0.044041 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552214 ave 552214 max 552214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552214 Ave neighs/atom = 138.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186715029451, Press = 0.460576271781233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1713000 -9088.9073 -9088.9073 -9218.2788 -9218.2788 250.27807 250.27807 94844.367 94844.367 -462.18083 -462.18083 1714000 -9092.7078 -9092.7078 -9224.4395 -9224.4395 254.844 254.844 94812.339 94812.339 2894.5002 2894.5002 Loop time of 18.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.251 hours/ns, 52.901 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.69 | 18.69 | 18.69 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552078 ave 552078 max 552078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552078 Ave neighs/atom = 138.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186287299286, Press = 0.467737215108095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1714000 -9092.7078 -9092.7078 -9224.4395 -9224.4395 254.844 254.844 94812.339 94812.339 2894.5002 2894.5002 1715000 -9091.6218 -9091.6218 -9221.0389 -9221.0389 250.36606 250.36606 94888.905 94888.905 -1276.7652 -1276.7652 Loop time of 19.0816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.407 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.868 | 18.868 | 18.868 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04352 | 0.04352 | 0.04352 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552106 ave 552106 max 552106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552106 Ave neighs/atom = 138.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185895790191, Press = 0.463177464177854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1715000 -9091.6218 -9091.6218 -9221.0389 -9221.0389 250.36606 250.36606 94888.905 94888.905 -1276.7652 -1276.7652 1716000 -9090.2346 -9090.2346 -9220.8841 -9220.8841 252.75034 252.75034 94842.845 94842.845 -896.07295 -896.07295 Loop time of 19.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.027 | 19.027 | 19.027 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551666 ave 551666 max 551666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551666 Ave neighs/atom = 137.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185409602061, Press = 0.468189955858657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1716000 -9090.2346 -9090.2346 -9220.8841 -9220.8841 252.75034 252.75034 94842.845 94842.845 -896.07295 -896.07295 1717000 -9084.8978 -9084.8978 -9218.0349 -9218.0349 257.56286 257.56286 94815.86 94815.86 1198.2354 1198.2354 Loop time of 19.0628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.295 hours/ns, 52.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551822 ave 551822 max 551822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551822 Ave neighs/atom = 137.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185769485582, Press = 0.473919399510737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1717000 -9084.8978 -9084.8978 -9218.0349 -9218.0349 257.56286 257.56286 94815.86 94815.86 1198.2354 1198.2354 1718000 -9093.8444 -9093.8444 -9222.6721 -9222.6721 249.22593 249.22593 94846.026 94846.026 -1285.9048 -1285.9048 Loop time of 19.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552164 ave 552164 max 552164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552164 Ave neighs/atom = 138.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186081404198, Press = 0.46589879670768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1718000 -9093.8444 -9093.8444 -9222.6721 -9222.6721 249.22593 249.22593 94846.026 94846.026 -1285.9048 -1285.9048 1719000 -9088.9209 -9088.9209 -9220.6384 -9220.6384 254.81652 254.81652 94845.821 94845.821 -1032.9327 -1032.9327 Loop time of 18.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.586 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.45 | 18.45 | 18.45 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043241 | 0.043241 | 0.043241 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551820 ave 551820 max 551820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551820 Ave neighs/atom = 137.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185650530072, Press = 0.464871841923194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1719000 -9088.9209 -9088.9209 -9220.6384 -9220.6384 254.81652 254.81652 94845.821 94845.821 -1032.9327 -1032.9327 1720000 -9095.3644 -9095.3644 -9223.753 -9223.753 248.37642 248.37642 94841.337 94841.337 -875.31448 -875.31448 Loop time of 19.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.157 | 19.157 | 19.157 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551880 ave 551880 max 551880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551880 Ave neighs/atom = 137.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18494048947, Press = 0.472386302148449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1720000 -9095.3644 -9095.3644 -9223.753 -9223.753 248.37642 248.37642 94841.337 94841.337 -875.31448 -875.31448 1721000 -9091.0722 -9091.0722 -9223.587 -9223.587 256.35878 256.35878 94855.727 94855.727 -1314.6385 -1314.6385 Loop time of 19.9034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.77 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551856 ave 551856 max 551856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551856 Ave neighs/atom = 137.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184448209239, Press = 0.483659140445459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1721000 -9091.0722 -9091.0722 -9223.587 -9223.587 256.35878 256.35878 94855.727 94855.727 -1314.6385 -1314.6385 1722000 -9087.2162 -9087.2162 -9221.9283 -9221.9283 260.6097 260.6097 94844.97 94844.97 211.70792 211.70792 Loop time of 18.9423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.729 | 18.729 | 18.729 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043754 | 0.043754 | 0.043754 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552312 ave 552312 max 552312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552312 Ave neighs/atom = 138.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184055935304, Press = 0.47347099907165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1722000 -9087.2162 -9087.2162 -9221.9283 -9221.9283 260.6097 260.6097 94844.97 94844.97 211.70792 211.70792 1723000 -9093.2641 -9093.2641 -9220.8218 -9220.8218 246.76904 246.76904 94852.035 94852.035 -136.87087 -136.87087 Loop time of 18.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.331 | 18.331 | 18.331 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551828 ave 551828 max 551828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551828 Ave neighs/atom = 137.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184482366771, Press = 0.469929619701302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1723000 -9093.2641 -9093.2641 -9220.8218 -9220.8218 246.76904 246.76904 94852.035 94852.035 -136.87087 -136.87087 1724000 -9087.6221 -9087.6221 -9221.1376 -9221.1376 258.2948 258.2948 94813.887 94813.887 -1562.3048 -1562.3048 Loop time of 18.7982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043368 | 0.043368 | 0.043368 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552000 ave 552000 max 552000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552000 Ave neighs/atom = 138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184803339966, Press = 0.450239668211627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1724000 -9087.6221 -9087.6221 -9221.1376 -9221.1376 258.2948 258.2948 94813.887 94813.887 -1562.3048 -1562.3048 1725000 -9089.6019 -9089.6019 -9220.9937 -9220.9937 254.18638 254.18638 94813.029 94813.029 39.403192 39.403192 Loop time of 18.4814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.109 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043242 | 0.043242 | 0.043242 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552292 ave 552292 max 552292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552292 Ave neighs/atom = 138.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18422158187, Press = 0.475990432618524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1725000 -9089.6019 -9089.6019 -9220.9937 -9220.9937 254.18638 254.18638 94813.029 94813.029 39.403192 39.403192 1726000 -9092.8569 -9092.8569 -9221.1323 -9221.1323 248.1573 248.1573 94859.283 94859.283 -1373.648 -1373.648 Loop time of 18.863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043728 | 0.043728 | 0.043728 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552404 ave 552404 max 552404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552404 Ave neighs/atom = 138.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18443207699, Press = 0.465670157597018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1726000 -9092.8569 -9092.8569 -9221.1323 -9221.1323 248.1573 248.1573 94859.283 94859.283 -1373.648 -1373.648 1727000 -9087.2362 -9087.2362 -9219.6313 -9219.6313 256.1273 256.1273 94796.926 94796.926 464.62694 464.62694 Loop time of 18.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.685 | 18.685 | 18.685 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043536 | 0.043536 | 0.043536 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551878 ave 551878 max 551878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551878 Ave neighs/atom = 137.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18514972997, Press = 0.461419202263583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1727000 -9087.2362 -9087.2362 -9219.6313 -9219.6313 256.1273 256.1273 94796.926 94796.926 464.62694 464.62694 1728000 -9091.2372 -9091.2372 -9222.5102 -9222.5102 253.9564 253.9564 94865.501 94865.501 3003.3162 3003.3162 Loop time of 18.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552188 ave 552188 max 552188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552188 Ave neighs/atom = 138.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185260350622, Press = 0.459080102450381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1728000 -9091.2372 -9091.2372 -9222.5102 -9222.5102 253.9564 253.9564 94865.501 94865.501 3003.3162 3003.3162 1729000 -9086.1092 -9086.1092 -9219.0091 -9219.0091 257.104 257.104 94876.207 94876.207 -636.75028 -636.75028 Loop time of 18.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.242 hours/ns, 52.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551738 ave 551738 max 551738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551738 Ave neighs/atom = 137.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.185731517219, Press = 0.462536589729964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1729000 -9086.1092 -9086.1092 -9219.0091 -9219.0091 257.104 257.104 94876.207 94876.207 -636.75028 -636.75028 1730000 -9091.2297 -9091.2297 -9223.0564 -9223.0564 255.02763 255.02763 94911.938 94911.938 -2677.5819 -2677.5819 Loop time of 19.011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.798 | 18.798 | 18.798 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043875 | 0.043875 | 0.043875 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551832 ave 551832 max 551832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551832 Ave neighs/atom = 137.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186176920062, Press = 0.457904307849399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1730000 -9091.2297 -9091.2297 -9223.0564 -9223.0564 255.02763 255.02763 94911.938 94911.938 -2677.5819 -2677.5819 1731000 -9087.3566 -9087.3566 -9219.1894 -9219.1894 255.03956 255.03956 94852.704 94852.704 569.8237 569.8237 Loop time of 18.1609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.063 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.952 | 17.952 | 17.952 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042817 | 0.042817 | 0.042817 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.81 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551500 ave 551500 max 551500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551500 Ave neighs/atom = 137.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.186341106005, Press = 0.4691558044451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1731000 -9087.3566 -9087.3566 -9219.1894 -9219.1894 255.03956 255.03956 94852.704 94852.704 569.8237 569.8237 1732000 -9092.3008 -9092.3008 -9223.8725 -9223.8725 254.53449 254.53449 94771.789 94771.789 1751.9785 1751.9785 Loop time of 19.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.296 hours/ns, 52.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.853 | 18.853 | 18.853 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044045 | 0.044045 | 0.044045 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552004 ave 552004 max 552004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552004 Ave neighs/atom = 138.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187433610942, Press = 0.474840803568115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1732000 -9092.3008 -9092.3008 -9223.8725 -9223.8725 254.53449 254.53449 94771.789 94771.789 1751.9785 1751.9785 1733000 -9089.5328 -9089.5328 -9218.1235 -9218.1235 248.76746 248.76746 94809.736 94809.736 110.9673 110.9673 Loop time of 18.3193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.11 | 18.11 | 18.11 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04291 | 0.04291 | 0.04291 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.81 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552350 ave 552350 max 552350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552350 Ave neighs/atom = 138.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187480876729, Press = 0.45474957404363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1733000 -9089.5328 -9089.5328 -9218.1235 -9218.1235 248.76746 248.76746 94809.736 94809.736 110.9673 110.9673 1734000 -9092.247 -9092.247 -9223.8309 -9223.8309 254.5581 254.5581 94755.986 94755.986 885.53018 885.53018 Loop time of 19.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044328 | 0.044328 | 0.044328 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.78 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552290 ave 552290 max 552290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552290 Ave neighs/atom = 138.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187879077159, Press = 0.465086018945479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1734000 -9092.247 -9092.247 -9223.8309 -9223.8309 254.5581 254.5581 94755.986 94755.986 885.53018 885.53018 1735000 -9088.4193 -9088.4193 -9223.0701 -9223.0701 260.4912 260.4912 94828.442 94828.442 -900.2641 -900.2641 Loop time of 19.5135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044127 | 0.044127 | 0.044127 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.78 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552644 ave 552644 max 552644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552644 Ave neighs/atom = 138.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188623985291, Press = 0.45109546835047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1735000 -9088.4193 -9088.4193 -9223.0701 -9223.0701 260.4912 260.4912 94828.442 94828.442 -900.2641 -900.2641 1736000 -9090.2081 -9090.2081 -9223.6936 -9223.6936 258.2368 258.2368 94881.972 94881.972 -3230.045 -3230.045 Loop time of 18.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.242 hours/ns, 52.995 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.658 | 18.658 | 18.658 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043526 | 0.043526 | 0.043526 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552248 ave 552248 max 552248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552248 Ave neighs/atom = 138.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188457888272, Press = 0.441224076404031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1736000 -9090.2081 -9090.2081 -9223.6936 -9223.6936 258.2368 258.2368 94881.972 94881.972 -3230.045 -3230.045 1737000 -9093.3272 -9093.3272 -9222.6737 -9222.6737 250.22972 250.22972 94835.906 94835.906 -2614.07 -2614.07 Loop time of 19.5258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.31 | 19.31 | 19.31 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044506 | 0.044506 | 0.044506 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551858 ave 551858 max 551858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551858 Ave neighs/atom = 137.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188741288352, Press = 0.474410492561489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1737000 -9093.3272 -9093.3272 -9222.6737 -9222.6737 250.22972 250.22972 94835.906 94835.906 -2614.07 -2614.07 1738000 -9086.3309 -9086.3309 -9219.8876 -9219.8876 258.37452 258.37452 94791.753 94791.753 -2915.1312 -2915.1312 Loop time of 18.9164 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.703 | 18.703 | 18.703 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043657 | 0.043657 | 0.043657 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552256 ave 552256 max 552256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552256 Ave neighs/atom = 138.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189577653292, Press = 0.465915629900654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1738000 -9086.3309 -9086.3309 -9219.8876 -9219.8876 258.37452 258.37452 94791.753 94791.753 -2915.1312 -2915.1312 1739000 -9091.78 -9091.78 -9223.8688 -9223.8688 255.53475 255.53475 94790.651 94790.651 1570.54 1570.54 Loop time of 18.3044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.095 | 18.095 | 18.095 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043258 | 0.043258 | 0.043258 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552120 ave 552120 max 552120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552120 Ave neighs/atom = 138.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189931937738, Press = 0.456630434978221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1739000 -9091.78 -9091.78 -9223.8688 -9223.8688 255.53475 255.53475 94790.651 94790.651 1570.54 1570.54 1740000 -9090.2025 -9090.2025 -9221.2519 -9221.2519 253.52393 253.52393 94828.243 94828.243 -391.75685 -391.75685 Loop time of 19.6009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.384 | 19.384 | 19.384 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044373 | 0.044373 | 0.044373 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.78 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552016 ave 552016 max 552016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552016 Ave neighs/atom = 138.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190461632046, Press = 0.457844163047541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1740000 -9090.2025 -9090.2025 -9221.2519 -9221.2519 253.52393 253.52393 94828.243 94828.243 -391.75685 -391.75685 1741000 -9089.6364 -9089.6364 -9222.8442 -9222.8442 257.69949 257.69949 94746.163 94746.163 1577.7516 1577.7516 Loop time of 18.944 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.787 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043669 | 0.043669 | 0.043669 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552104 ave 552104 max 552104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552104 Ave neighs/atom = 138.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190755696449, Press = 0.468113137053846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1741000 -9089.6364 -9089.6364 -9222.8442 -9222.8442 257.69949 257.69949 94746.163 94746.163 1577.7516 1577.7516 1742000 -9090.278 -9090.278 -9221.4804 -9221.4804 253.81996 253.81996 94767.438 94767.438 3431.5755 3431.5755 Loop time of 18.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552692 ave 552692 max 552692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552692 Ave neighs/atom = 138.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191535517727, Press = 0.463726589109455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1742000 -9090.278 -9090.278 -9221.4804 -9221.4804 253.81996 253.81996 94767.438 94767.438 3431.5755 3431.5755 1743000 -9086.307 -9086.307 -9220.2206 -9220.2206 259.06484 259.06484 94837.532 94837.532 -759.10045 -759.10045 Loop time of 18.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.076 | 18.076 | 18.076 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552512 ave 552512 max 552512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552512 Ave neighs/atom = 138.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191909932693, Press = 0.466772811300846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1743000 -9086.307 -9086.307 -9220.2206 -9220.2206 259.06484 259.06484 94837.532 94837.532 -759.10045 -759.10045 1744000 -9090.476 -9090.476 -9222.213 -9222.213 254.85418 254.85418 94818.448 94818.448 1524.1283 1524.1283 Loop time of 19.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.235 | 19.235 | 19.235 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04416 | 0.04416 | 0.04416 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552030 ave 552030 max 552030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552030 Ave neighs/atom = 138.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193097076278, Press = 0.465992929062411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1744000 -9090.476 -9090.476 -9222.213 -9222.213 254.85418 254.85418 94818.448 94818.448 1524.1283 1524.1283 1745000 -9087.9597 -9087.9597 -9220.9117 -9220.9117 257.20472 257.20472 94773.15 94773.15 -2149.5788 -2149.5788 Loop time of 18.97 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.757 | 18.757 | 18.757 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043694 | 0.043694 | 0.043694 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551928 ave 551928 max 551928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551928 Ave neighs/atom = 137.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193067043135, Press = 0.462906829463443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1745000 -9087.9597 -9087.9597 -9220.9117 -9220.9117 257.20472 257.20472 94773.15 94773.15 -2149.5788 -2149.5788 1746000 -9091.6332 -9091.6332 -9221.2348 -9221.2348 250.72309 250.72309 94764.803 94764.803 837.58084 837.58084 Loop time of 18.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.79 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552390 ave 552390 max 552390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552390 Ave neighs/atom = 138.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193475702528, Press = 0.473706994297078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1746000 -9091.6332 -9091.6332 -9221.2348 -9221.2348 250.72309 250.72309 94764.803 94764.803 837.58084 837.58084 1747000 -9089.4763 -9089.4763 -9219.6988 -9219.6988 251.92426 251.92426 94890.046 94890.046 1298.0035 1298.0035 Loop time of 19.3149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.79 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552576 ave 552576 max 552576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552576 Ave neighs/atom = 138.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194457001471, Press = 0.473360818997718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1747000 -9089.4763 -9089.4763 -9219.6988 -9219.6988 251.92426 251.92426 94890.046 94890.046 1298.0035 1298.0035 1748000 -9089.8811 -9089.8811 -9221.6064 -9221.6064 254.8315 254.8315 94813.686 94813.686 1392.4855 1392.4855 Loop time of 19.0981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.883 | 18.883 | 18.883 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044115 | 0.044115 | 0.044115 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551596 ave 551596 max 551596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551596 Ave neighs/atom = 137.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194948258844, Press = 0.461846071748765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1748000 -9089.8811 -9089.8811 -9221.6064 -9221.6064 254.8315 254.8315 94813.686 94813.686 1392.4855 1392.4855 1749000 -9093.8766 -9093.8766 -9223.9964 -9223.9964 251.72556 251.72556 94855.938 94855.938 -1841.0017 -1841.0017 Loop time of 18.5756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 18.365 | 18.365 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043304 | 0.043304 | 0.043304 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552250 ave 552250 max 552250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552250 Ave neighs/atom = 138.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194929981488, Press = 0.46600714990624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1749000 -9093.8766 -9093.8766 -9223.9964 -9223.9964 251.72556 251.72556 94855.938 94855.938 -1841.0017 -1841.0017 1750000 -9091.7302 -9091.7302 -9221.2761 -9221.2761 250.61538 250.61538 94812.858 94812.858 104.20876 104.20876 Loop time of 17.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04269 | 0.04269 | 0.04269 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.82 Other | | 0.01822 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551724 ave 551724 max 551724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551724 Ave neighs/atom = 137.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194456994187, Press = 0.475333131308711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1750000 -9091.7302 -9091.7302 -9221.2761 -9221.2761 250.61538 250.61538 94812.858 94812.858 104.20876 104.20876 1751000 -9092.5812 -9092.5812 -9222.9776 -9222.9776 252.26078 252.26078 94852.149 94852.149 1029.3445 1029.3445 Loop time of 19.0306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.817 | 18.817 | 18.817 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552068 ave 552068 max 552068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552068 Ave neighs/atom = 138.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194145195654, Press = 0.475509856162339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1751000 -9092.5812 -9092.5812 -9222.9776 -9222.9776 252.26078 252.26078 94852.149 94852.149 1029.3445 1029.3445 1752000 -9092.6889 -9092.6889 -9223.3818 -9223.3818 252.83426 252.83426 94839.807 94839.807 -730.89353 -730.89353 Loop time of 18.667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.185 hours/ns, 53.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.80 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551974 ave 551974 max 551974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551974 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193012508274, Press = 0.453218099664548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1752000 -9092.6889 -9092.6889 -9223.3818 -9223.3818 252.83426 252.83426 94839.807 94839.807 -730.89353 -730.89353 1753000 -9091.0319 -9091.0319 -9221.2871 -9221.2871 251.98744 251.98744 94799.877 94799.877 1354.349 1354.349 Loop time of 18.1193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.033 hours/ns, 55.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044334 | 0.044334 | 0.044334 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.82 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551944 ave 551944 max 551944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551944 Ave neighs/atom = 137.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192961308657, Press = 0.460770065091667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1753000 -9091.0319 -9091.0319 -9221.2871 -9221.2871 251.98744 251.98744 94799.877 94799.877 1354.349 1354.349 1754000 -9089.2388 -9089.2388 -9219.5356 -9219.5356 252.06796 252.06796 94852.518 94852.518 563.41719 563.41719 Loop time of 19.1766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.962 | 18.962 | 18.962 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044119 | 0.044119 | 0.044119 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552294 ave 552294 max 552294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552294 Ave neighs/atom = 138.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192364911169, Press = 0.47624806176061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1754000 -9089.2388 -9089.2388 -9219.5356 -9219.5356 252.06796 252.06796 94852.518 94852.518 563.41719 563.41719 1755000 -9091.5271 -9091.5271 -9225.2647 -9225.2647 258.72448 258.72448 94824.195 94824.195 3126.1151 3126.1151 Loop time of 19.3942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.178 | 19.178 | 19.178 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043963 | 0.043963 | 0.043963 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.79 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551812 ave 551812 max 551812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551812 Ave neighs/atom = 137.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192703680874, Press = 0.469358527423057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1755000 -9091.5271 -9091.5271 -9225.2647 -9225.2647 258.72448 258.72448 94824.195 94824.195 3126.1151 3126.1151 1756000 -9088.3119 -9088.3119 -9218.3929 -9218.3929 251.6506 251.6506 94770.901 94770.901 1025.1598 1025.1598 Loop time of 18.2884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 0.81 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552106 ave 552106 max 552106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552106 Ave neighs/atom = 138.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193534115375, Press = 0.456846151405381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1756000 -9088.3119 -9088.3119 -9218.3929 -9218.3929 251.6506 251.6506 94770.901 94770.901 1025.1598 1025.1598 1757000 -9092.0503 -9092.0503 -9223.2892 -9223.2892 253.89054 253.89054 94780.696 94780.696 314.10823 314.10823 Loop time of 18.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.628 | 18.628 | 18.628 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043416 | 0.043416 | 0.043416 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552578 ave 552578 max 552578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552578 Ave neighs/atom = 138.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19369223889, Press = 0.444442887732587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1757000 -9092.0503 -9092.0503 -9223.2892 -9223.2892 253.89054 253.89054 94780.696 94780.696 314.10823 314.10823 1758000 -9089.5992 -9089.5992 -9222.8281 -9222.8281 257.74041 257.74041 94789.2 94789.2 139.96345 139.96345 Loop time of 18.4735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552532 ave 552532 max 552532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552532 Ave neighs/atom = 138.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194751142809, Press = 0.460051558984327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1758000 -9089.5992 -9089.5992 -9222.8281 -9222.8281 257.74041 257.74041 94789.2 94789.2 139.96345 139.96345 1759000 -9090.2092 -9090.2092 -9223.9515 -9223.9515 258.73345 258.73345 94881.13 94881.13 -1139.5681 -1139.5681 Loop time of 19.3263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.471 ns/day, 5.368 hours/ns, 51.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552332 ave 552332 max 552332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552332 Ave neighs/atom = 138.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194664226986, Press = 0.470564995371223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1759000 -9090.2092 -9090.2092 -9223.9515 -9223.9515 258.73345 258.73345 94881.13 94881.13 -1139.5681 -1139.5681 1760000 -9097.9275 -9097.9275 -9227.0073 -9227.0073 249.71364 249.71364 94873.321 94873.321 -23.743923 -23.743923 Loop time of 18.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.260 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043102 | 0.043102 | 0.043102 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551992 ave 551992 max 551992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551992 Ave neighs/atom = 137.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194392155705, Press = 0.460403158916327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1760000 -9097.9275 -9097.9275 -9227.0073 -9227.0073 249.71364 249.71364 94873.321 94873.321 -23.743923 -23.743923 1761000 -9090.5109 -9090.5109 -9224.6279 -9224.6279 259.45837 259.45837 94915.357 94915.357 -2705.9742 -2705.9742 Loop time of 19.7699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044508 | 0.044508 | 0.044508 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.78 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551960 ave 551960 max 551960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551960 Ave neighs/atom = 137.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193588116559, Press = 0.459311544970792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1761000 -9090.5109 -9090.5109 -9224.6279 -9224.6279 259.45837 259.45837 94915.357 94915.357 -2705.9742 -2705.9742 1762000 -9093.0701 -9093.0701 -9221.384 -9221.384 248.23194 248.23194 94792.529 94792.529 1154.9199 1154.9199 Loop time of 19.2203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.007 | 19.007 | 19.007 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043577 | 0.043577 | 0.043577 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551430 ave 551430 max 551430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551430 Ave neighs/atom = 137.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193734181798, Press = 0.468160549753901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1762000 -9093.0701 -9093.0701 -9221.384 -9221.384 248.23194 248.23194 94792.529 94792.529 1154.9199 1154.9199 1763000 -9087.1681 -9087.1681 -9219.5559 -9219.5559 256.11322 256.11322 94892.747 94892.747 -1018.8785 -1018.8785 Loop time of 18.8188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.227 hours/ns, 53.138 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.606 | 18.606 | 18.606 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552550 ave 552550 max 552550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552550 Ave neighs/atom = 138.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193837048433, Press = 0.463030026346359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1763000 -9087.1681 -9087.1681 -9219.5559 -9219.5559 256.11322 256.11322 94892.747 94892.747 -1018.8785 -1018.8785 1764000 -9091.5926 -9091.5926 -9223.1312 -9223.1312 254.47033 254.47033 94924.333 94924.333 -4240.5179 -4240.5179 Loop time of 18.0715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.862 | 17.862 | 17.862 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042869 | 0.042869 | 0.042869 | 0.0 | 0.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551696 ave 551696 max 551696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551696 Ave neighs/atom = 137.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194285152013, Press = 0.460639885983033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1764000 -9091.5926 -9091.5926 -9223.1312 -9223.1312 254.47033 254.47033 94924.333 94924.333 -4240.5179 -4240.5179 1765000 -9095.0517 -9095.0517 -9225.1763 -9225.1763 251.73486 251.73486 94829.426 94829.426 638.49526 638.49526 Loop time of 19.0114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.600 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.798 | 18.798 | 18.798 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043764 | 0.043764 | 0.043764 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551564 ave 551564 max 551564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551564 Ave neighs/atom = 137.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194291446535, Press = 0.461326342920554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1765000 -9095.0517 -9095.0517 -9225.1763 -9225.1763 251.73486 251.73486 94829.426 94829.426 638.49526 638.49526 1766000 -9090.9021 -9090.9021 -9221.4306 -9221.4306 252.51617 252.51617 94853.808 94853.808 2892.264 2892.264 Loop time of 18.932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.719 | 18.719 | 18.719 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552356 ave 552356 max 552356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552356 Ave neighs/atom = 138.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193440768131, Press = 0.467639156675157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1766000 -9090.9021 -9090.9021 -9221.4306 -9221.4306 252.51617 252.51617 94853.808 94853.808 2892.264 2892.264 1767000 -9089.1676 -9089.1676 -9219.0006 -9219.0006 251.17072 251.17072 94878.394 94878.394 -446.53584 -446.53584 Loop time of 19.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044933 | 0.044933 | 0.044933 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.78 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552296 ave 552296 max 552296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552296 Ave neighs/atom = 138.074 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194246423379, Press = 0.464501620143501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1767000 -9089.1676 -9089.1676 -9219.0006 -9219.0006 251.17072 251.17072 94878.394 94878.394 -446.53584 -446.53584 1768000 -9088.5294 -9088.5294 -9220.381 -9220.381 255.076 255.076 94893.296 94893.296 -1265.3653 -1265.3653 Loop time of 17.869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14605 | 0.14605 | 0.14605 | 0.0 | 0.82 Other | | 0.0181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551676 ave 551676 max 551676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551676 Ave neighs/atom = 137.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194226221054, Press = 0.460838845532968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1768000 -9088.5294 -9088.5294 -9220.381 -9220.381 255.076 255.076 94893.296 94893.296 -1265.3653 -1265.3653 1769000 -9095.8079 -9095.8079 -9225.1476 -9225.1476 250.21633 250.21633 94837.991 94837.991 -415.22015 -415.22015 Loop time of 19.8126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044435 | 0.044435 | 0.044435 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.77 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551550 ave 551550 max 551550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551550 Ave neighs/atom = 137.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193741625429, Press = 0.446671432855351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1769000 -9095.8079 -9095.8079 -9225.1476 -9225.1476 250.21633 250.21633 94837.991 94837.991 -415.22015 -415.22015 1770000 -9090.5109 -9090.5109 -9220.6529 -9220.6529 251.76849 251.76849 94922.774 94922.774 -258.68616 -258.68616 Loop time of 18.9012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043932 | 0.043932 | 0.043932 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551886 ave 551886 max 551886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551886 Ave neighs/atom = 137.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192999806747, Press = 0.462627606347314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1770000 -9090.5109 -9090.5109 -9220.6529 -9220.6529 251.76849 251.76849 94922.774 94922.774 -258.68616 -258.68616 1771000 -9092.1454 -9092.1454 -9220.9311 -9220.9311 249.14471 249.14471 94781.629 94781.629 2863.2575 2863.2575 Loop time of 19.106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043855 | 0.043855 | 0.043855 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551422 ave 551422 max 551422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551422 Ave neighs/atom = 137.856 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192979608768, Press = 0.474851819085679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1771000 -9092.1454 -9092.1454 -9220.9311 -9220.9311 249.14471 249.14471 94781.629 94781.629 2863.2575 2863.2575 1772000 -9087.4714 -9087.4714 -9219.3058 -9219.3058 255.04259 255.04259 94777.292 94777.292 1707.3464 1707.3464 Loop time of 18.7851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043251 | 0.043251 | 0.043251 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552226 ave 552226 max 552226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552226 Ave neighs/atom = 138.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193669522841, Press = 0.468280373602468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1772000 -9087.4714 -9087.4714 -9219.3058 -9219.3058 255.04259 255.04259 94777.292 94777.292 1707.3464 1707.3464 1773000 -9092.6315 -9092.6315 -9222.1646 -9222.1646 250.59047 250.59047 94868.345 94868.345 -333.64761 -333.64761 Loop time of 17.794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.856 ns/day, 4.943 hours/ns, 56.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042368 | 0.042368 | 0.042368 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14626 | 0.14626 | 0.14626 | 0.0 | 0.82 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552586 ave 552586 max 552586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552586 Ave neighs/atom = 138.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193726826718, Press = 0.460256793414578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1773000 -9092.6315 -9092.6315 -9222.1646 -9222.1646 250.59047 250.59047 94868.345 94868.345 -333.64761 -333.64761 1774000 -9090.6381 -9090.6381 -9220.754 -9220.754 251.71805 251.71805 94884.664 94884.664 -1959.8548 -1959.8548 Loop time of 18.6624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.451 | 18.451 | 18.451 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043357 | 0.043357 | 0.043357 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551800 ave 551800 max 551800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551800 Ave neighs/atom = 137.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194476069928, Press = 0.466693638787283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1774000 -9090.6381 -9090.6381 -9220.754 -9220.754 251.71805 251.71805 94884.664 94884.664 -1959.8548 -1959.8548 1775000 -9086.8112 -9086.8112 -9218.6377 -9218.6377 255.02739 255.02739 94876.129 94876.129 275.53265 275.53265 Loop time of 19.5413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 98.80 Neigh | 0.018402 | 0.018402 | 0.018402 | 0.0 | 0.09 Comm | 0.044654 | 0.044654 | 0.044654 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 0.78 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551768 ave 551768 max 551768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551768 Ave neighs/atom = 137.942 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194829565986, Press = 0.462576741396107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1775000 -9086.8112 -9086.8112 -9218.6377 -9218.6377 255.02739 255.02739 94876.129 94876.129 275.53265 275.53265 1776000 -9092.1723 -9092.1723 -9222.4083 -9222.4083 251.95042 251.95042 94830.679 94830.679 263.59534 263.59534 Loop time of 18.8252 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043286 | 0.043286 | 0.043286 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.80 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551978 ave 551978 max 551978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551978 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194798832907, Press = 0.460107541004533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1776000 -9092.1723 -9092.1723 -9222.4083 -9222.4083 251.95042 251.95042 94830.679 94830.679 263.59534 263.59534 1777000 -9094.7814 -9094.7814 -9226.0016 -9226.0016 253.85427 253.85427 94844.801 94844.801 261.40756 261.40756 Loop time of 19.2009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.334 hours/ns, 52.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.986 | 18.986 | 18.986 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552164 ave 552164 max 552164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552164 Ave neighs/atom = 138.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194274478518, Press = 0.468857821162134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1777000 -9094.7814 -9094.7814 -9226.0016 -9226.0016 253.85427 253.85427 94844.801 94844.801 261.40756 261.40756 1778000 -9088.4865 -9088.4865 -9223.6001 -9223.6001 261.3864 261.3864 94893.791 94893.791 -272.53365 -272.53365 Loop time of 19.3961 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.388 hours/ns, 51.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.181 | 19.181 | 19.181 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044183 | 0.044183 | 0.044183 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.78 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551800 ave 551800 max 551800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551800 Ave neighs/atom = 137.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193561165934, Press = 0.457840581345994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1778000 -9088.4865 -9088.4865 -9223.6001 -9223.6001 261.3864 261.3864 94893.791 94893.791 -272.53365 -272.53365 1779000 -9093.9555 -9093.9555 -9225.3489 -9225.3489 254.18952 254.18952 94781.351 94781.351 2655.2304 2655.2304 Loop time of 19.428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.211 | 19.211 | 19.211 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044711 | 0.044711 | 0.044711 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551694 ave 551694 max 551694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551694 Ave neighs/atom = 137.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193465083394, Press = 0.460556824425422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1779000 -9093.9555 -9093.9555 -9225.3489 -9225.3489 254.18952 254.18952 94781.351 94781.351 2655.2304 2655.2304 1780000 -9091.0573 -9091.0573 -9223.5139 -9223.5139 256.24626 256.24626 94864.156 94864.156 800.13449 800.13449 Loop time of 18.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.649 | 18.649 | 18.649 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043553 | 0.043553 | 0.043553 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552474 ave 552474 max 552474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552474 Ave neighs/atom = 138.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19330620504, Press = 0.473103824052947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1780000 -9091.0573 -9091.0573 -9223.5139 -9223.5139 256.24626 256.24626 94864.156 94864.156 800.13449 800.13449 1781000 -9095.2242 -9095.2242 -9225.5346 -9225.5346 252.09415 252.09415 94848.444 94848.444 1734.1252 1734.1252 Loop time of 18.9541 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.759 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.739 | 18.739 | 18.739 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045591 | 0.045591 | 0.045591 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551916 ave 551916 max 551916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551916 Ave neighs/atom = 137.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193198480468, Press = 0.467457821211103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1781000 -9095.2242 -9095.2242 -9225.5346 -9225.5346 252.09415 252.09415 94848.444 94848.444 1734.1252 1734.1252 1782000 -9088.8083 -9088.8083 -9221.3523 -9221.3523 256.41537 256.41537 94827.022 94827.022 3690.3116 3690.3116 Loop time of 18.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551936 ave 551936 max 551936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551936 Ave neighs/atom = 137.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192733048278, Press = 0.453751661350206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1782000 -9088.8083 -9088.8083 -9221.3523 -9221.3523 256.41537 256.41537 94827.022 94827.022 3690.3116 3690.3116 1783000 -9092.561 -9092.561 -9222.696 -9222.696 251.75504 251.75504 94794.742 94794.742 -466.75614 -466.75614 Loop time of 19.3833 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.384 hours/ns, 51.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.166 | 19.166 | 19.166 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044397 | 0.044397 | 0.044397 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.79 Other | | 0.02057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552102 ave 552102 max 552102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552102 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193475846195, Press = 0.449250327455642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1783000 -9092.561 -9092.561 -9222.696 -9222.696 251.75504 251.75504 94794.742 94794.742 -466.75614 -466.75614 1784000 -9087.8618 -9087.8618 -9220.1425 -9220.1425 255.90594 255.90594 94862.019 94862.019 -540.67704 -540.67704 Loop time of 18.8976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.685 | 18.685 | 18.685 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043392 | 0.043392 | 0.043392 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552310 ave 552310 max 552310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552310 Ave neighs/atom = 138.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193641846125, Press = 0.447791770581862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1784000 -9087.8618 -9087.8618 -9220.1425 -9220.1425 255.90594 255.90594 94862.019 94862.019 -540.67704 -540.67704 1785000 -9094.8301 -9094.8301 -9224.4318 -9224.4318 250.72333 250.72333 94857.01 94857.01 936.30872 936.30872 Loop time of 19.2491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551958 ave 551958 max 551958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551958 Ave neighs/atom = 137.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193529948607, Press = 0.452126506180339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1785000 -9094.8301 -9094.8301 -9224.4318 -9224.4318 250.72333 250.72333 94857.01 94857.01 936.30872 936.30872 1786000 -9091.3226 -9091.3226 -9221.0792 -9221.0792 251.02286 251.02286 94888.397 94888.397 -742.94659 -742.94659 Loop time of 19.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.916 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.41 | 19.41 | 19.41 | 0.0 | 98.83 Neigh | 0.013478 | 0.013478 | 0.013478 | 0.0 | 0.07 Comm | 0.044633 | 0.044633 | 0.044633 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551230 ave 551230 max 551230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551230 Ave neighs/atom = 137.808 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193293736942, Press = 0.462536124407895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1786000 -9091.3226 -9091.3226 -9221.0792 -9221.0792 251.02286 251.02286 94888.397 94888.397 -742.94659 -742.94659 1787000 -9094.3981 -9094.3981 -9224.0606 -9224.0606 250.84083 250.84083 94864.603 94864.603 2828.539 2828.539 Loop time of 19.4345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044197 | 0.044197 | 0.044197 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551650 ave 551650 max 551650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551650 Ave neighs/atom = 137.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193299597817, Press = 0.456602187765007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1787000 -9094.3981 -9094.3981 -9224.0606 -9224.0606 250.84083 250.84083 94864.603 94864.603 2828.539 2828.539 1788000 -9088.8706 -9088.8706 -9221.8192 -9221.8192 257.19814 257.19814 94821.227 94821.227 3594.5477 3594.5477 Loop time of 18.8646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.651 | 18.651 | 18.651 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044117 | 0.044117 | 0.044117 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552048 ave 552048 max 552048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552048 Ave neighs/atom = 138.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193330368157, Press = 0.464374608288712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1788000 -9088.8706 -9088.8706 -9221.8192 -9221.8192 257.19814 257.19814 94821.227 94821.227 3594.5477 3594.5477 1789000 -9094.6345 -9094.6345 -9224.7169 -9224.7169 251.65322 251.65322 94794.142 94794.142 1123.8088 1123.8088 Loop time of 18.9407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552058 ave 552058 max 552058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552058 Ave neighs/atom = 138.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193601018295, Press = 0.459923033685107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1789000 -9094.6345 -9094.6345 -9224.7169 -9224.7169 251.65322 251.65322 94794.142 94794.142 1123.8088 1123.8088 1790000 -9088.9041 -9088.9041 -9221.392 -9221.392 256.30674 256.30674 94816.561 94816.561 -555.94833 -555.94833 Loop time of 19.0644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.851 | 18.851 | 18.851 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552154 ave 552154 max 552154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552154 Ave neighs/atom = 138.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193301662034, Press = 0.452073236528566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1790000 -9088.9041 -9088.9041 -9221.392 -9221.392 256.30674 256.30674 94816.561 94816.561 -555.94833 -555.94833 1791000 -9091.7147 -9091.7147 -9223.5253 -9223.5253 254.99657 254.99657 94790.854 94790.854 1886.1656 1886.1656 Loop time of 18.5295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043358 | 0.043358 | 0.043358 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.80 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552074 ave 552074 max 552074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552074 Ave neighs/atom = 138.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193432341921, Press = 0.460541140085348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1791000 -9091.7147 -9091.7147 -9223.5253 -9223.5253 254.99657 254.99657 94790.854 94790.854 1886.1656 1886.1656 1792000 -9093.1081 -9093.1081 -9223.8514 -9223.8514 252.93177 252.93177 94856.151 94856.151 350.79073 350.79073 Loop time of 19.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.430 ns/day, 5.418 hours/ns, 51.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.288 | 19.288 | 19.288 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04433 | 0.04433 | 0.04433 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552206 ave 552206 max 552206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552206 Ave neighs/atom = 138.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193427941557, Press = 0.46141927817768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1792000 -9093.1081 -9093.1081 -9223.8514 -9223.8514 252.93177 252.93177 94856.151 94856.151 350.79073 350.79073 1793000 -9092.7596 -9092.7596 -9222.9331 -9222.9331 251.8295 251.8295 94777.037 94777.037 1082.0604 1082.0604 Loop time of 18.789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.219 hours/ns, 53.223 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.577 | 18.577 | 18.577 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551976 ave 551976 max 551976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551976 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193611968477, Press = 0.459229394955231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1793000 -9092.7596 -9092.7596 -9222.9331 -9222.9331 251.8295 251.8295 94777.037 94777.037 1082.0604 1082.0604 1794000 -9087.4241 -9087.4241 -9219.8986 -9219.8986 256.28097 256.28097 94853.369 94853.369 -3141.8957 -3141.8957 Loop time of 19.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.421 hours/ns, 51.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044564 | 0.044564 | 0.044564 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552232 ave 552232 max 552232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552232 Ave neighs/atom = 138.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193884141387, Press = 0.45552731558069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1794000 -9087.4241 -9087.4241 -9219.8986 -9219.8986 256.28097 256.28097 94853.369 94853.369 -3141.8957 -3141.8957 1795000 -9092.4989 -9092.4989 -9222.3892 -9222.3892 251.28165 251.28165 94822.172 94822.172 967.03235 967.03235 Loop time of 20.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.797 | 19.797 | 19.797 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045035 | 0.045035 | 0.045035 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.77 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551704 ave 551704 max 551704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551704 Ave neighs/atom = 137.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194672569107, Press = 0.466301547570176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1795000 -9092.4989 -9092.4989 -9222.3892 -9222.3892 251.28165 251.28165 94822.172 94822.172 967.03235 967.03235 1796000 -9086.1367 -9086.1367 -9219.5686 -9219.5686 258.13312 258.13312 94843.684 94843.684 246.67075 246.67075 Loop time of 18.5479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.338 | 18.338 | 18.338 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552208 ave 552208 max 552208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552208 Ave neighs/atom = 138.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195077911392, Press = 0.454265503553521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1796000 -9086.1367 -9086.1367 -9219.5686 -9219.5686 258.13312 258.13312 94843.684 94843.684 246.67075 246.67075 1797000 -9089.725 -9089.725 -9221.856 -9221.856 255.61624 255.61624 94869.309 94869.309 -933.71452 -933.71452 Loop time of 18.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.422 | 18.422 | 18.422 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551866 ave 551866 max 551866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551866 Ave neighs/atom = 137.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195245056061, Press = 0.464041209582613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1797000 -9089.725 -9089.725 -9221.856 -9221.856 255.61624 255.61624 94869.309 94869.309 -933.71452 -933.71452 1798000 -9094.9984 -9094.9984 -9223.6112 -9223.6112 248.81025 248.81025 94835.967 94835.967 -935.96544 -935.96544 Loop time of 19.3794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.164 | 19.164 | 19.164 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044307 | 0.044307 | 0.044307 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.78 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551964 ave 551964 max 551964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551964 Ave neighs/atom = 137.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194945576164, Press = 0.462959145719834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1798000 -9094.9984 -9094.9984 -9223.6112 -9223.6112 248.81025 248.81025 94835.967 94835.967 -935.96544 -935.96544 1799000 -9089.8292 -9089.8292 -9219.7589 -9219.7589 251.35781 251.35781 94834.99 94834.99 -356.05718 -356.05718 Loop time of 20.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.578 hours/ns, 49.795 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.86 | 19.86 | 19.86 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045062 | 0.045062 | 0.045062 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.79 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552176 ave 552176 max 552176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552176 Ave neighs/atom = 138.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194536588589, Press = 0.463187798257618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1799000 -9089.8292 -9089.8292 -9219.7589 -9219.7589 251.35781 251.35781 94834.99 94834.99 -356.05718 -356.05718 1800000 -9093.2663 -9093.2663 -9223.7988 -9223.7988 252.52401 252.52401 94850.752 94850.752 1690.1118 1690.1118 Loop time of 19.3263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.471 ns/day, 5.368 hours/ns, 51.743 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552218 ave 552218 max 552218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552218 Ave neighs/atom = 138.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194667567055, Press = 0.468670214237899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1800000 -9093.2663 -9093.2663 -9223.7988 -9223.7988 252.52401 252.52401 94850.752 94850.752 1690.1118 1690.1118 1801000 -9088.5987 -9088.5987 -9221.5653 -9221.5653 257.23288 257.23288 94859.654 94859.654 -1484.2344 -1484.2344 Loop time of 18.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043623 | 0.043623 | 0.043623 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552024 ave 552024 max 552024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552024 Ave neighs/atom = 138.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194702642709, Press = 0.445436287459616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1801000 -9088.5987 -9088.5987 -9221.5653 -9221.5653 257.23288 257.23288 94859.654 94859.654 -1484.2344 -1484.2344 1802000 -9091.6634 -9091.6634 -9221.8247 -9221.8247 251.80594 251.80594 94811.231 94811.231 -87.685673 -87.685673 Loop time of 19.2822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.861 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044227 | 0.044227 | 0.044227 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551850 ave 551850 max 551850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551850 Ave neighs/atom = 137.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194949939724, Press = 0.471438995546399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1802000 -9091.6634 -9091.6634 -9221.8247 -9221.8247 251.80594 251.80594 94811.231 94811.231 -87.685673 -87.685673 1803000 -9091.8428 -9091.8428 -9222.3717 -9222.3717 252.51698 252.51698 94889.408 94889.408 -1662.1163 -1662.1163 Loop time of 19.226 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044234 | 0.044234 | 0.044234 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552068 ave 552068 max 552068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552068 Ave neighs/atom = 138.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.195924655597, Press = 0.447779689120578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1803000 -9091.8428 -9091.8428 -9222.3717 -9222.3717 252.51698 252.51698 94889.408 94889.408 -1662.1163 -1662.1163 1804000 -9092.445 -9092.445 -9223.6607 -9223.6607 253.8457 253.8457 94811.641 94811.641 400.49382 400.49382 Loop time of 19.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551764 ave 551764 max 551764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551764 Ave neighs/atom = 137.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.196275095215, Press = 0.45276427135981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1804000 -9092.445 -9092.445 -9223.6607 -9223.6607 253.8457 253.8457 94811.641 94811.641 400.49382 400.49382 1805000 -9095.8799 -9095.8799 -9227.3488 -9227.3488 254.33558 254.33558 94788.658 94788.658 195.56341 195.56341 Loop time of 19.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.804 | 18.804 | 18.804 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043909 | 0.043909 | 0.043909 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.79 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552284 ave 552284 max 552284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552284 Ave neighs/atom = 138.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.196555809956, Press = 0.448830254909096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1805000 -9095.8799 -9095.8799 -9227.3488 -9227.3488 254.33558 254.33558 94788.658 94788.658 195.56341 195.56341 1806000 -9090.242 -9090.242 -9223.0751 -9223.0751 256.97462 256.97462 94893.137 94893.137 -1495.0758 -1495.0758 Loop time of 18.443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.221 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.81 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552284 ave 552284 max 552284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552284 Ave neighs/atom = 138.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195909948998, Press = 0.455446000640004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1806000 -9090.242 -9090.242 -9223.0751 -9223.0751 256.97462 256.97462 94893.137 94893.137 -1495.0758 -1495.0758 1807000 -9090.6759 -9090.6759 -9222.8649 -9222.8649 255.72865 255.72865 94927.764 94927.764 1371.6956 1371.6956 Loop time of 18.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.769 | 18.769 | 18.769 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044683 | 0.044683 | 0.044683 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551668 ave 551668 max 551668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551668 Ave neighs/atom = 137.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195463312985, Press = 0.475942351024008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1807000 -9090.6759 -9090.6759 -9222.8649 -9222.8649 255.72865 255.72865 94927.764 94927.764 1371.6956 1371.6956 1808000 -9090.3352 -9090.3352 -9221.9011 -9221.9011 254.52319 254.52319 94911.058 94911.058 -259.82328 -259.82328 Loop time of 18.7427 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043927 | 0.043927 | 0.043927 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551464 ave 551464 max 551464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551464 Ave neighs/atom = 137.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195531378326, Press = 0.458147564201277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1808000 -9090.3352 -9090.3352 -9221.9011 -9221.9011 254.52319 254.52319 94911.058 94911.058 -259.82328 -259.82328 1809000 -9094.7859 -9094.7859 -9223.9864 -9223.9864 249.94711 249.94711 94942.422 94942.422 -2332.1805 -2332.1805 Loop time of 18.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.539 | 18.539 | 18.539 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043791 | 0.043791 | 0.043791 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551560 ave 551560 max 551560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551560 Ave neighs/atom = 137.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195428974281, Press = 0.474413650502573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1809000 -9094.7859 -9094.7859 -9223.9864 -9223.9864 249.94711 249.94711 94942.422 94942.422 -2332.1805 -2332.1805 1810000 -9091.4339 -9091.4339 -9220.7444 -9220.7444 250.16001 250.16001 94949.136 94949.136 578.89786 578.89786 Loop time of 18.6314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.175 hours/ns, 53.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.42 | 18.42 | 18.42 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551356 ave 551356 max 551356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551356 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195141249632, Press = 0.471963351465175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1810000 -9091.4339 -9091.4339 -9220.7444 -9220.7444 250.16001 250.16001 94949.136 94949.136 578.89786 578.89786 1811000 -9091.7612 -9091.7612 -9223.5085 -9223.5085 254.87403 254.87403 94877.811 94877.811 -199.81913 -199.81913 Loop time of 18.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.194 hours/ns, 53.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.488 | 18.488 | 18.488 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043508 | 0.043508 | 0.043508 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551396 ave 551396 max 551396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551396 Ave neighs/atom = 137.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195191354105, Press = 0.46080775592521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1811000 -9091.7612 -9091.7612 -9223.5085 -9223.5085 254.87403 254.87403 94877.811 94877.811 -199.81913 -199.81913 1812000 -9094.086 -9094.086 -9225.8462 -9225.8462 254.89901 254.89901 94945.369 94945.369 -1493.2982 -1493.2982 Loop time of 19.1434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.513 ns/day, 5.318 hours/ns, 52.237 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.929 | 18.929 | 18.929 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043963 | 0.043963 | 0.043963 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.79 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552060 ave 552060 max 552060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552060 Ave neighs/atom = 138.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19557577886, Press = 0.458816999586244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1812000 -9094.086 -9094.086 -9225.8462 -9225.8462 254.89901 254.89901 94945.369 94945.369 -1493.2982 -1493.2982 1813000 -9094.6404 -9094.6404 -9224.1016 -9224.1016 250.45143 250.45143 94945.691 94945.691 -635.40562 -635.40562 Loop time of 18.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043986 | 0.043986 | 0.043986 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551420 ave 551420 max 551420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551420 Ave neighs/atom = 137.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195911742361, Press = 0.449605747134894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1813000 -9094.6404 -9094.6404 -9224.1016 -9224.1016 250.45143 250.45143 94945.691 94945.691 -635.40562 -635.40562 1814000 -9096.3173 -9096.3173 -9223.2788 -9223.2788 245.61566 245.61566 94940.855 94940.855 -1420.978 -1420.978 Loop time of 18.569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043364 | 0.043364 | 0.043364 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551504 ave 551504 max 551504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551504 Ave neighs/atom = 137.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19585095959, Press = 0.453391444081283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1814000 -9096.3173 -9096.3173 -9223.2788 -9223.2788 245.61566 245.61566 94940.855 94940.855 -1420.978 -1420.978 1815000 -9090.0349 -9090.0349 -9220.2217 -9220.2217 251.85516 251.85516 94977.996 94977.996 -2896.1494 -2896.1494 Loop time of 18.7856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043634 | 0.043634 | 0.043634 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551494 ave 551494 max 551494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551494 Ave neighs/atom = 137.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.195198751834, Press = 0.452501611037606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1815000 -9090.0349 -9090.0349 -9220.2217 -9220.2217 251.85516 251.85516 94977.996 94977.996 -2896.1494 -2896.1494 1816000 -9095.4749 -9095.4749 -9227.0351 -9227.0351 254.5122 254.5122 94971.371 94971.371 -1159.5267 -1159.5267 Loop time of 18.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043445 | 0.043445 | 0.043445 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551294 ave 551294 max 551294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551294 Ave neighs/atom = 137.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194636200528, Press = 0.470894115194605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1816000 -9095.4749 -9095.4749 -9227.0351 -9227.0351 254.5122 254.5122 94971.371 94971.371 -1159.5267 -1159.5267 1817000 -9090.7614 -9090.7614 -9221.2772 -9221.2772 252.49169 252.49169 94932.185 94932.185 -1693.4372 -1693.4372 Loop time of 19.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.785 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044384 | 0.044384 | 0.044384 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551254 ave 551254 max 551254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551254 Ave neighs/atom = 137.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194034492909, Press = 0.451049141803485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1817000 -9090.7614 -9090.7614 -9221.2772 -9221.2772 252.49169 252.49169 94932.185 94932.185 -1693.4372 -1693.4372 1818000 -9098.02 -9098.02 -9227.3957 -9227.3957 250.28616 250.28616 94988.617 94988.617 -3093.0001 -3093.0001 Loop time of 19.6811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.810 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044244 | 0.044244 | 0.044244 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.78 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551304 ave 551304 max 551304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551304 Ave neighs/atom = 137.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193108795363, Press = 0.455532449770533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1818000 -9098.02 -9098.02 -9227.3957 -9227.3957 250.28616 250.28616 94988.617 94988.617 -3093.0001 -3093.0001 1819000 -9090.0135 -9090.0135 -9222.6246 -9222.6246 256.54515 256.54515 94912.04 94912.04 235.33573 235.33573 Loop time of 18.1407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.932 | 17.932 | 17.932 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043021 | 0.043021 | 0.043021 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550932 ave 550932 max 550932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550932 Ave neighs/atom = 137.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192893978855, Press = 0.459750028580621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1819000 -9090.0135 -9090.0135 -9222.6246 -9222.6246 256.54515 256.54515 94912.04 94912.04 235.33573 235.33573 1820000 -9093.3765 -9093.3765 -9223.9097 -9223.9097 252.52526 252.52526 94945.546 94945.546 -1069.2579 -1069.2579 Loop time of 18.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.167 hours/ns, 53.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.392 | 18.392 | 18.392 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04308 | 0.04308 | 0.04308 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.80 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551462 ave 551462 max 551462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551462 Ave neighs/atom = 137.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193085829208, Press = 0.450707364730826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1820000 -9093.3765 -9093.3765 -9223.9097 -9223.9097 252.52526 252.52526 94945.546 94945.546 -1069.2579 -1069.2579 1821000 -9086.3531 -9086.3531 -9219.7531 -9219.7531 258.07135 258.07135 94906.727 94906.727 -932.61143 -932.61143 Loop time of 19.4351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.399 hours/ns, 51.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044042 | 0.044042 | 0.044042 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551612 ave 551612 max 551612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551612 Ave neighs/atom = 137.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193877898214, Press = 0.467470466351278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1821000 -9086.3531 -9086.3531 -9219.7531 -9219.7531 258.07135 258.07135 94906.727 94906.727 -932.61143 -932.61143 1822000 -9094.467 -9094.467 -9226.0789 -9226.0789 254.61207 254.61207 94983.419 94983.419 2392.5991 2392.5991 Loop time of 18.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551524 ave 551524 max 551524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551524 Ave neighs/atom = 137.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194570733025, Press = 0.467330499683166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1822000 -9094.467 -9094.467 -9226.0789 -9226.0789 254.61207 254.61207 94983.419 94983.419 2392.5991 2392.5991 1823000 -9091.6044 -9091.6044 -9221.6559 -9221.6559 251.59351 251.59351 94981.37 94981.37 -776.62848 -776.62848 Loop time of 17.8001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.854 ns/day, 4.944 hours/ns, 56.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.593 | 17.593 | 17.593 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04242 | 0.04242 | 0.04242 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 0.82 Other | | 0.01815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550998 ave 550998 max 550998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550998 Ave neighs/atom = 137.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194367796603, Press = 0.450642035854486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1823000 -9091.6044 -9091.6044 -9221.6559 -9221.6559 251.59351 251.59351 94981.37 94981.37 -776.62848 -776.62848 1824000 -9096.4204 -9096.4204 -9225.8932 -9225.8932 250.47403 250.47403 94890.399 94890.399 1287.632 1287.632 Loop time of 18.9569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043668 | 0.043668 | 0.043668 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551188 ave 551188 max 551188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551188 Ave neighs/atom = 137.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194406657678, Press = 0.449124312177829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1824000 -9096.4204 -9096.4204 -9225.8932 -9225.8932 250.47403 250.47403 94890.399 94890.399 1287.632 1287.632 1825000 -9092.3581 -9092.3581 -9223.3854 -9223.3854 253.48108 253.48108 94878.49 94878.49 3391.403 3391.403 Loop time of 20.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.587 hours/ns, 49.714 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.878 | 19.878 | 19.878 | 0.0 | 98.82 Neigh | 0.018748 | 0.018748 | 0.018748 | 0.0 | 0.09 Comm | 0.044949 | 0.044949 | 0.044949 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.77 Other | | 0.0191 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551200 ave 551200 max 551200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551200 Ave neighs/atom = 137.8 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194092124997, Press = 0.455834413406091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1825000 -9092.3581 -9092.3581 -9223.3854 -9223.3854 253.48108 253.48108 94878.49 94878.49 3391.403 3391.403 1826000 -9094.4799 -9094.4799 -9224.0781 -9224.0781 250.71656 250.71656 94969.49 94969.49 -86.821681 -86.821681 Loop time of 18.4438 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.123 hours/ns, 54.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.233 | 18.233 | 18.233 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551902 ave 551902 max 551902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551902 Ave neighs/atom = 137.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194301489788, Press = 0.44731523063674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1826000 -9094.4799 -9094.4799 -9224.0781 -9224.0781 250.71656 250.71656 94969.49 94969.49 -86.821681 -86.821681 1827000 -9091.3347 -9091.3347 -9222.4105 -9222.4105 253.57495 253.57495 94956.811 94956.811 301.02305 301.02305 Loop time of 18.8762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.243 hours/ns, 52.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.651 | 18.651 | 18.651 | 0.0 | 98.81 Neigh | 0.013138 | 0.013138 | 0.013138 | 0.0 | 0.07 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.23 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551636 ave 551636 max 551636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551636 Ave neighs/atom = 137.909 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194473719841, Press = 0.460538874230271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1827000 -9091.3347 -9091.3347 -9222.4105 -9222.4105 253.57495 253.57495 94956.811 94956.811 301.02305 301.02305 1828000 -9092.3262 -9092.3262 -9225.0717 -9225.0717 256.80523 256.80523 94968.711 94968.711 -2158.8858 -2158.8858 Loop time of 18.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551468 ave 551468 max 551468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551468 Ave neighs/atom = 137.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194033012786, Press = 0.448969709095547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1828000 -9092.3262 -9092.3262 -9225.0717 -9225.0717 256.80523 256.80523 94968.711 94968.711 -2158.8858 -2158.8858 1829000 -9093.3807 -9093.3807 -9225.0823 -9225.0823 254.78562 254.78562 94969.689 94969.689 -1233.1397 -1233.1397 Loop time of 19.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.288 hours/ns, 52.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.824 | 18.824 | 18.824 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043747 | 0.043747 | 0.043747 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551442 ave 551442 max 551442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551442 Ave neighs/atom = 137.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193480333107, Press = 0.451572573146752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1829000 -9093.3807 -9093.3807 -9225.0823 -9225.0823 254.78562 254.78562 94969.689 94969.689 -1233.1397 -1233.1397 1830000 -9095.8755 -9095.8755 -9226.3889 -9226.3889 252.48709 252.48709 94933.707 94933.707 3905.6419 3905.6419 Loop time of 18.551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.905 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551436 ave 551436 max 551436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551436 Ave neighs/atom = 137.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192680312612, Press = 0.46182072987611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1830000 -9095.8755 -9095.8755 -9226.3889 -9226.3889 252.48709 252.48709 94933.707 94933.707 3905.6419 3905.6419 1831000 -9095.6087 -9095.6087 -9225.8935 -9225.8935 252.04483 252.04483 95017.227 95017.227 -134.93639 -134.93639 Loop time of 18.5793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551394 ave 551394 max 551394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551394 Ave neighs/atom = 137.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192264476621, Press = 0.448353422337096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1831000 -9095.6087 -9095.6087 -9225.8935 -9225.8935 252.04483 252.04483 95017.227 95017.227 -134.93639 -134.93639 1832000 -9094.3226 -9094.3226 -9225.1945 -9225.1945 253.18056 253.18056 94986.313 94986.313 -1625.3509 -1625.3509 Loop time of 19.4768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.261 | 19.261 | 19.261 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.78 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551124 ave 551124 max 551124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551124 Ave neighs/atom = 137.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191661004018, Press = 0.449177665210484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1832000 -9094.3226 -9094.3226 -9225.1945 -9225.1945 253.18056 253.18056 94986.313 94986.313 -1625.3509 -1625.3509 1833000 -9090.4369 -9090.4369 -9225.1614 -9225.1614 260.63364 260.63364 94912.229 94912.229 2467.5336 2467.5336 Loop time of 19.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.201 | 19.201 | 19.201 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044147 | 0.044147 | 0.044147 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.79 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551222 ave 551222 max 551222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551222 Ave neighs/atom = 137.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192553941477, Press = 0.448882909288288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1833000 -9090.4369 -9090.4369 -9225.1614 -9225.1614 260.63364 260.63364 94912.229 94912.229 2467.5336 2467.5336 1834000 -9094.5574 -9094.5574 -9227.6515 -9227.6515 257.4795 257.4795 94998.308 94998.308 1106.4526 1106.4526 Loop time of 18.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043609 | 0.043609 | 0.043609 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551658 ave 551658 max 551658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551658 Ave neighs/atom = 137.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192874145482, Press = 0.459254502628614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1834000 -9094.5574 -9094.5574 -9227.6515 -9227.6515 257.4795 257.4795 94998.308 94998.308 1106.4526 1106.4526 1835000 -9091.3416 -9091.3416 -9222.2405 -9222.2405 253.23276 253.23276 94967.091 94967.091 2277.4096 2277.4096 Loop time of 19.272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.057 | 19.057 | 19.057 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551160 ave 551160 max 551160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551160 Ave neighs/atom = 137.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19381159616, Press = 0.451996050433099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1835000 -9091.3416 -9091.3416 -9222.2405 -9222.2405 253.23276 253.23276 94967.091 94967.091 2277.4096 2277.4096 1836000 -9094.36 -9094.36 -9226.4793 -9226.4793 255.5938 255.5938 94952.306 94952.306 1038.8205 1038.8205 Loop time of 17.942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.734 | 17.734 | 17.734 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.82 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551384 ave 551384 max 551384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551384 Ave neighs/atom = 137.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193752026518, Press = 0.457350799061585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1836000 -9094.36 -9094.36 -9226.4793 -9226.4793 255.5938 255.5938 94952.306 94952.306 1038.8205 1038.8205 1837000 -9096.8139 -9096.8139 -9226.6176 -9226.6176 251.11397 251.11397 95000.168 95000.168 -233.31543 -233.31543 Loop time of 19.0446 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043819 | 0.043819 | 0.043819 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.79 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551362 ave 551362 max 551362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551362 Ave neighs/atom = 137.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194221552723, Press = 0.446786669870299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1837000 -9096.8139 -9096.8139 -9226.6176 -9226.6176 251.11397 251.11397 95000.168 95000.168 -233.31543 -233.31543 1838000 -9093.2773 -9093.2773 -9224.68 -9224.68 254.20743 254.20743 94943.454 94943.454 1394.4476 1394.4476 Loop time of 17.9105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.833 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.703 | 17.703 | 17.703 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042421 | 0.042421 | 0.042421 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551526 ave 551526 max 551526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551526 Ave neighs/atom = 137.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194190436974, Press = 0.451917299690475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1838000 -9093.2773 -9093.2773 -9224.68 -9224.68 254.20743 254.20743 94943.454 94943.454 1394.4476 1394.4476 1839000 -9095.1126 -9095.1126 -9224.0686 -9224.0686 249.47412 249.47412 94986.175 94986.175 -441.61018 -441.61018 Loop time of 18.4771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.266 | 18.266 | 18.266 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551684 ave 551684 max 551684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551684 Ave neighs/atom = 137.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193253885977, Press = 0.442673391080282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1839000 -9095.1126 -9095.1126 -9224.0686 -9224.0686 249.47412 249.47412 94986.175 94986.175 -441.61018 -441.61018 1840000 -9092.2366 -9092.2366 -9222.5454 -9222.5454 252.09132 252.09132 94832.597 94832.597 2325.2251 2325.2251 Loop time of 18.9671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043388 | 0.043388 | 0.043388 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551426 ave 551426 max 551426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551426 Ave neighs/atom = 137.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193226037636, Press = 0.459689077959234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1840000 -9092.2366 -9092.2366 -9222.5454 -9222.5454 252.09132 252.09132 94832.597 94832.597 2325.2251 2325.2251 1841000 -9098.3237 -9098.3237 -9227.8778 -9227.8778 250.63114 250.63114 94933.989 94933.989 51.648166 51.648166 Loop time of 18.3603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.15 | 18.15 | 18.15 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043526 | 0.043526 | 0.043526 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.81 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552196 ave 552196 max 552196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552196 Ave neighs/atom = 138.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192606287572, Press = 0.441972498744812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1841000 -9098.3237 -9098.3237 -9227.8778 -9227.8778 250.63114 250.63114 94933.989 94933.989 51.648166 51.648166 1842000 -9091.8916 -9091.8916 -9223.2857 -9223.2857 254.19077 254.19077 94940.428 94940.428 2446.4163 2446.4163 Loop time of 18.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.43 | 18.43 | 18.43 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043134 | 0.043134 | 0.043134 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.80 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551570 ave 551570 max 551570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551570 Ave neighs/atom = 137.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192545026931, Press = 0.454633578126264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1842000 -9091.8916 -9091.8916 -9223.2857 -9223.2857 254.19077 254.19077 94940.428 94940.428 2446.4163 2446.4163 1843000 -9096.6071 -9096.6071 -9226.4948 -9226.4948 251.27666 251.27666 94971.062 94971.062 -1511.3776 -1511.3776 Loop time of 18.98 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.272 hours/ns, 52.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.767 | 18.767 | 18.767 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551606 ave 551606 max 551606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551606 Ave neighs/atom = 137.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191986750153, Press = 0.445146988866019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1843000 -9096.6071 -9096.6071 -9226.4948 -9226.4948 251.27666 251.27666 94971.062 94971.062 -1511.3776 -1511.3776 1844000 -9095.429 -9095.429 -9225.9718 -9225.9718 252.54391 252.54391 94965.909 94965.909 1965.9318 1965.9318 Loop time of 18.6949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043545 | 0.043545 | 0.043545 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.80 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551468 ave 551468 max 551468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551468 Ave neighs/atom = 137.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191853978122, Press = 0.455241911020908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1844000 -9095.429 -9095.429 -9225.9718 -9225.9718 252.54391 252.54391 94965.909 94965.909 1965.9318 1965.9318 1845000 -9094.9908 -9094.9908 -9222.7845 -9222.7845 247.22564 247.22564 95016.201 95016.201 -996.4147 -996.4147 Loop time of 19.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551470 ave 551470 max 551470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551470 Ave neighs/atom = 137.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190850374658, Press = 0.441804124043944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1845000 -9094.9908 -9094.9908 -9222.7845 -9222.7845 247.22564 247.22564 95016.201 95016.201 -996.4147 -996.4147 1846000 -9095.7432 -9095.7432 -9226.3653 -9226.3653 252.69715 252.69715 95050.406 95050.406 -2145.8976 -2145.8976 Loop time of 19.264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.031 | 19.031 | 19.031 | 0.0 | 98.79 Neigh | 0.018405 | 0.018405 | 0.018405 | 0.0 | 0.10 Comm | 0.044015 | 0.044015 | 0.044015 | 0.0 | 0.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.79 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551720 ave 551720 max 551720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551720 Ave neighs/atom = 137.93 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190496539869, Press = 0.452405486892657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1846000 -9095.7432 -9095.7432 -9226.3653 -9226.3653 252.69715 252.69715 95050.406 95050.406 -2145.8976 -2145.8976 1847000 -9097.6363 -9097.6363 -9227.3372 -9227.3372 250.91505 250.91505 95030.308 95030.308 -2499.0154 -2499.0154 Loop time of 19.4215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.395 hours/ns, 51.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 19.206 | 19.206 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044117 | 0.044117 | 0.044117 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.78 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551076 ave 551076 max 551076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551076 Ave neighs/atom = 137.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190557968287, Press = 0.4478566180612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1847000 -9097.6363 -9097.6363 -9227.3372 -9227.3372 250.91505 250.91505 95030.308 95030.308 -2499.0154 -2499.0154 1848000 -9098.334 -9098.334 -9228.4113 -9228.4113 251.64333 251.64333 94982.953 94982.953 80.604434 80.604434 Loop time of 19.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043935 | 0.043935 | 0.043935 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.80 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550916 ave 550916 max 550916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550916 Ave neighs/atom = 137.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190577206617, Press = 0.450084610792183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1848000 -9098.334 -9098.334 -9228.4113 -9228.4113 251.64333 251.64333 94982.953 94982.953 80.604434 80.604434 1849000 -9096.463 -9096.463 -9226.5243 -9226.5243 251.61232 251.61232 94986.946 94986.946 218.45263 218.45263 Loop time of 19.2802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.065 | 19.065 | 19.065 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04421 | 0.04421 | 0.04421 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551246 ave 551246 max 551246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551246 Ave neighs/atom = 137.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191113284187, Press = 0.448200567872356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1849000 -9096.463 -9096.463 -9226.5243 -9226.5243 251.61232 251.61232 94986.946 94986.946 218.45263 218.45263 1850000 -9098.2918 -9098.2918 -9229.5176 -9229.5176 253.86507 253.86507 95008.237 95008.237 -508.93671 -508.93671 Loop time of 19.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044786 | 0.044786 | 0.044786 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551356 ave 551356 max 551356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551356 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191513882366, Press = 0.449855912788808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1850000 -9098.2918 -9098.2918 -9229.5176 -9229.5176 253.86507 253.86507 95008.237 95008.237 -508.93671 -508.93671 1851000 -9101.162 -9101.162 -9230.9527 -9230.9527 251.08895 251.08895 95046.289 95046.289 -166.15746 -166.15746 Loop time of 19.2469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044289 | 0.044289 | 0.044289 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550844 ave 550844 max 550844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550844 Ave neighs/atom = 137.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191851032598, Press = 0.45797905605944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1851000 -9101.162 -9101.162 -9230.9527 -9230.9527 251.08895 251.08895 95046.289 95046.289 -166.15746 -166.15746 1852000 -9097.2062 -9097.2062 -9227.1162 -9227.1162 251.31975 251.31975 94903.474 94903.474 2132.4675 2132.4675 Loop time of 18.7194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043158 | 0.043158 | 0.043158 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550758 ave 550758 max 550758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550758 Ave neighs/atom = 137.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191290380567, Press = 0.432196432370611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1852000 -9097.2062 -9097.2062 -9227.1162 -9227.1162 251.31975 251.31975 94903.474 94903.474 2132.4675 2132.4675 1853000 -9099.6365 -9099.6365 -9229.1322 -9229.1322 250.51821 250.51821 94977.946 94977.946 1935.3228 1935.3228 Loop time of 18.3968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.110 hours/ns, 54.357 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.168 | 18.168 | 18.168 | 0.0 | 98.76 Neigh | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.10 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550628 ave 550628 max 550628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550628 Ave neighs/atom = 137.657 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19128062318, Press = 0.436143608587535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1853000 -9099.6365 -9099.6365 -9229.1322 -9229.1322 250.51821 250.51821 94977.946 94977.946 1935.3228 1935.3228 1854000 -9095.8065 -9095.8065 -9228.5629 -9228.5629 256.82624 256.82624 95013.628 95013.628 -213.54665 -213.54665 Loop time of 19.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.975 | 18.975 | 18.975 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043864 | 0.043864 | 0.043864 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551080 ave 551080 max 551080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551080 Ave neighs/atom = 137.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19150502853, Press = 0.441099845535459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1854000 -9095.8065 -9095.8065 -9228.5629 -9228.5629 256.82624 256.82624 95013.628 95013.628 -213.54665 -213.54665 1855000 -9099.5733 -9099.5733 -9228.9328 -9228.9328 250.25478 250.25478 95053.109 95053.109 -1940.6011 -1940.6011 Loop time of 19.7441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.376 ns/day, 5.484 hours/ns, 50.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.528 | 19.528 | 19.528 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044665 | 0.044665 | 0.044665 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.77 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551168 ave 551168 max 551168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551168 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191952945721, Press = 0.439955785552043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1855000 -9099.5733 -9099.5733 -9228.9328 -9228.9328 250.25478 250.25478 95053.109 95053.109 -1940.6011 -1940.6011 1856000 -9094.5327 -9094.5327 -9226.1466 -9226.1466 254.61598 254.61598 95013.606 95013.606 682.95239 682.95239 Loop time of 18.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.560 ns/day, 5.263 hours/ns, 52.777 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043648 | 0.043648 | 0.043648 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550562 ave 550562 max 550562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550562 Ave neighs/atom = 137.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192666415924, Press = 0.448019237498001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1856000 -9094.5327 -9094.5327 -9226.1466 -9226.1466 254.61598 254.61598 95013.606 95013.606 682.95239 682.95239 1857000 -9102.202 -9102.202 -9231.6002 -9231.6002 250.32951 250.32951 95020.909 95020.909 359.69768 359.69768 Loop time of 18.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.443 | 18.443 | 18.443 | 0.0 | 98.80 Neigh | 0.014166 | 0.014166 | 0.014166 | 0.0 | 0.08 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.80 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550830 ave 550830 max 550830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550830 Ave neighs/atom = 137.708 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192358151497, Press = 0.443643106022173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1857000 -9102.202 -9102.202 -9231.6002 -9231.6002 250.32951 250.32951 95020.909 95020.909 359.69768 359.69768 1858000 -9097.8499 -9097.8499 -9230.7234 -9230.7234 257.05274 257.05274 95030.954 95030.954 1004.6656 1004.6656 Loop time of 18.106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.029 hours/ns, 55.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.81 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551118 ave 551118 max 551118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551118 Ave neighs/atom = 137.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192670615233, Press = 0.446239560695546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1858000 -9097.8499 -9097.8499 -9230.7234 -9230.7234 257.05274 257.05274 95030.954 95030.954 1004.6656 1004.6656 1859000 -9100.2209 -9100.2209 -9230.1863 -9230.1863 251.42688 251.42688 95026.887 95026.887 -200.52198 -200.52198 Loop time of 18.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.81 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550702 ave 550702 max 550702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550702 Ave neighs/atom = 137.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193273802046, Press = 0.452977674507056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1859000 -9100.2209 -9100.2209 -9230.1863 -9230.1863 251.42688 251.42688 95026.887 95026.887 -200.52198 -200.52198 1860000 -9097.7552 -9097.7552 -9231.9373 -9231.9373 259.58427 259.58427 95007.083 95007.083 -143.96579 -143.96579 Loop time of 18.975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550880 ave 550880 max 550880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550880 Ave neighs/atom = 137.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193024024594, Press = 0.45040781525867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1860000 -9097.7552 -9097.7552 -9231.9373 -9231.9373 259.58427 259.58427 95007.083 95007.083 -143.96579 -143.96579 1861000 -9101.9653 -9101.9653 -9231.5238 -9231.5238 250.6397 250.6397 95028.766 95028.766 -2775.3423 -2775.3423 Loop time of 19.0691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.855 | 18.855 | 18.855 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.79 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550998 ave 550998 max 550998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550998 Ave neighs/atom = 137.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192276927037, Press = 0.429407918621225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1861000 -9101.9653 -9101.9653 -9231.5238 -9231.5238 250.6397 250.6397 95028.766 95028.766 -2775.3423 -2775.3423 1862000 -9097.9462 -9097.9462 -9227.057 -9227.057 249.7736 249.7736 95016.61 95016.61 -517.68573 -517.68573 Loop time of 18.5674 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.80 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550828 ave 550828 max 550828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550828 Ave neighs/atom = 137.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191657771869, Press = 0.432119211066535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1862000 -9097.9462 -9097.9462 -9227.057 -9227.057 249.7736 249.7736 95016.61 95016.61 -517.68573 -517.68573 1863000 -9101.2384 -9101.2384 -9230.6072 -9230.6072 250.27257 250.27257 94981.008 94981.008 700.18327 700.18327 Loop time of 19.42 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044169 | 0.044169 | 0.044169 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551056 ave 551056 max 551056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551056 Ave neighs/atom = 137.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191323701021, Press = 0.451966317855876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1863000 -9101.2384 -9101.2384 -9230.6072 -9230.6072 250.27257 250.27257 94981.008 94981.008 700.18327 700.18327 1864000 -9100.5344 -9100.5344 -9230.9453 -9230.9453 252.28877 252.28877 95039.701 95039.701 -3019.984 -3019.984 Loop time of 18.3255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.116 | 18.116 | 18.116 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043139 | 0.043139 | 0.043139 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551136 ave 551136 max 551136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551136 Ave neighs/atom = 137.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191437011315, Press = 0.443931038118338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1864000 -9100.5344 -9100.5344 -9230.9453 -9230.9453 252.28877 252.28877 95039.701 95039.701 -3019.984 -3019.984 1865000 -9097.6819 -9097.6819 -9226.9712 -9226.9712 250.11889 250.11889 95016.389 95016.389 -14.679638 -14.679638 Loop time of 18.5582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.656 ns/day, 5.155 hours/ns, 53.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043462 | 0.043462 | 0.043462 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550634 ave 550634 max 550634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550634 Ave neighs/atom = 137.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191362914013, Press = 0.437319034747103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1865000 -9097.6819 -9097.6819 -9226.9712 -9226.9712 250.11889 250.11889 95016.389 95016.389 -14.679638 -14.679638 1866000 -9099.3125 -9099.3125 -9230.1615 -9230.1615 253.13612 253.13612 94945.611 94945.611 1224.4622 1224.4622 Loop time of 19.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.028 | 19.028 | 19.028 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043734 | 0.043734 | 0.043734 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.78 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550926 ave 550926 max 550926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550926 Ave neighs/atom = 137.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192207753313, Press = 0.437929847325121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1866000 -9099.3125 -9099.3125 -9230.1615 -9230.1615 253.13612 253.13612 94945.611 94945.611 1224.4622 1224.4622 1867000 -9096.6432 -9096.6432 -9227.8058 -9227.8058 253.74311 253.74311 95097.534 95097.534 -2714.7615 -2714.7615 Loop time of 18.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.184 hours/ns, 53.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.451 | 18.451 | 18.451 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043263 | 0.043263 | 0.043263 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551400 ave 551400 max 551400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551400 Ave neighs/atom = 137.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192484372409, Press = 0.440406368566488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1867000 -9096.6432 -9096.6432 -9227.8058 -9227.8058 253.74311 253.74311 95097.534 95097.534 -2714.7615 -2714.7615 1868000 -9101.0589 -9101.0589 -9229.0345 -9229.0345 247.57755 247.57755 95085.136 95085.136 -1594.1594 -1594.1594 Loop time of 18.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.257 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.565 | 18.565 | 18.565 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043845 | 0.043845 | 0.043845 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550388 ave 550388 max 550388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550388 Ave neighs/atom = 137.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192790743558, Press = 0.435734812009607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1868000 -9101.0589 -9101.0589 -9229.0345 -9229.0345 247.57755 247.57755 95085.136 95085.136 -1594.1594 -1594.1594 1869000 -9096.8125 -9096.8125 -9227.0676 -9227.0676 251.98736 251.98736 94987.834 94987.834 397.20805 397.20805 Loop time of 18.5492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.339 | 18.339 | 18.339 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550642 ave 550642 max 550642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550642 Ave neighs/atom = 137.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193338237365, Press = 0.438698348550138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1869000 -9096.8125 -9096.8125 -9227.0676 -9227.0676 251.98736 251.98736 94987.834 94987.834 397.20805 397.20805 1870000 -9098.6907 -9098.6907 -9231.2287 -9231.2287 256.40368 256.40368 95068.872 95068.872 -530.64302 -530.64302 Loop time of 19.0113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.798 | 18.798 | 18.798 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043908 | 0.043908 | 0.043908 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551306 ave 551306 max 551306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551306 Ave neighs/atom = 137.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193249433397, Press = 0.446473773270043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1870000 -9098.6907 -9098.6907 -9231.2287 -9231.2287 256.40368 256.40368 95068.872 95068.872 -530.64302 -530.64302 1871000 -9100.2488 -9100.2488 -9229.4545 -9229.4545 249.95709 249.95709 95003.64 95003.64 1048.355 1048.355 Loop time of 19.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.304 | 19.304 | 19.304 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044198 | 0.044198 | 0.044198 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.78 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550828 ave 550828 max 550828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550828 Ave neighs/atom = 137.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193460624346, Press = 0.445936715479238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1871000 -9100.2488 -9100.2488 -9229.4545 -9229.4545 249.95709 249.95709 95003.64 95003.64 1048.355 1048.355 1872000 -9098.328 -9098.328 -9230.1892 -9230.1892 255.09451 255.09451 95108.742 95108.742 -2235.7658 -2235.7658 Loop time of 19.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.235 | 19.235 | 19.235 | 0.0 | 98.79 Neigh | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.10 Comm | 0.044665 | 0.044665 | 0.044665 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550700 ave 550700 max 550700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550700 Ave neighs/atom = 137.675 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193593723691, Press = 0.440563687105693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1872000 -9098.328 -9098.328 -9230.1892 -9230.1892 255.09451 255.09451 95108.742 95108.742 -2235.7658 -2235.7658 1873000 -9099.704 -9099.704 -9232.7037 -9232.7037 257.29695 257.29695 95073.563 95073.563 1077.582 1077.582 Loop time of 19.2197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.030 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.005 | 19.005 | 19.005 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550454 ave 550454 max 550454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550454 Ave neighs/atom = 137.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192695433053, Press = 0.430469071494811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1873000 -9099.704 -9099.704 -9232.7037 -9232.7037 257.29695 257.29695 95073.563 95073.563 1077.582 1077.582 1874000 -9102.4063 -9102.4063 -9229.5476 -9229.5476 245.9633 245.9633 95037.527 95037.527 -588.75918 -588.75918 Loop time of 18.9209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.708 | 18.708 | 18.708 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.79 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550594 ave 550594 max 550594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550594 Ave neighs/atom = 137.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192447962167, Press = 0.447377936070173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1874000 -9102.4063 -9102.4063 -9229.5476 -9229.5476 245.9633 245.9633 95037.527 95037.527 -588.75918 -588.75918 1875000 -9095.7167 -9095.7167 -9230.3459 -9230.3459 260.44937 260.44937 95107.87 95107.87 -1422.6077 -1422.6077 Loop time of 17.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.932 hours/ns, 56.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.548 | 17.548 | 17.548 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042082 | 0.042082 | 0.042082 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.14529 | 0.14529 | 0.14529 | 0.0 | 0.82 Other | | 0.01797 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550986 ave 550986 max 550986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550986 Ave neighs/atom = 137.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191709578135, Press = 0.438609759965134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1875000 -9095.7167 -9095.7167 -9230.3459 -9230.3459 260.44937 260.44937 95107.87 95107.87 -1422.6077 -1422.6077 1876000 -9100.8795 -9100.8795 -9230.3084 -9230.3084 250.38913 250.38913 95013.45 95013.45 -265.34061 -265.34061 Loop time of 18.4265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.216 | 18.216 | 18.216 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043038 | 0.043038 | 0.043038 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550532 ave 550532 max 550532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550532 Ave neighs/atom = 137.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192189141703, Press = 0.447027934097672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1876000 -9100.8795 -9100.8795 -9230.3084 -9230.3084 250.38913 250.38913 95013.45 95013.45 -265.34061 -265.34061 1877000 -9100.7949 -9100.7949 -9231.2425 -9231.2425 252.35973 252.35973 95033.575 95033.575 471.52131 471.52131 Loop time of 18.7906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.579 | 18.579 | 18.579 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043426 | 0.043426 | 0.043426 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551152 ave 551152 max 551152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551152 Ave neighs/atom = 137.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192869222936, Press = 0.446724259365109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1877000 -9100.7949 -9100.7949 -9231.2425 -9231.2425 252.35973 252.35973 95033.575 95033.575 471.52131 471.52131 1878000 -9097.2323 -9097.2323 -9228.2648 -9228.2648 253.49135 253.49135 95037.495 95037.495 -2897.2888 -2897.2888 Loop time of 17.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.631 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.749 | 17.749 | 17.749 | 0.0 | 98.74 Neigh | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.10 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.147 | 0.147 | 0.147 | 0.0 | 0.82 Other | | 0.0181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550694 ave 550694 max 550694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550694 Ave neighs/atom = 137.673 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192383822144, Press = 0.438270604100122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1878000 -9097.2323 -9097.2323 -9228.2648 -9228.2648 253.49135 253.49135 95037.495 95037.495 -2897.2888 -2897.2888 1879000 -9100.3355 -9100.3355 -9230.6223 -9230.6223 252.04879 252.04879 95081.418 95081.418 -2827.2447 -2827.2447 Loop time of 19.3315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.116 | 19.116 | 19.116 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044173 | 0.044173 | 0.044173 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551074 ave 551074 max 551074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551074 Ave neighs/atom = 137.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192232753744, Press = 0.442152972051076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1879000 -9100.3355 -9100.3355 -9230.6223 -9230.6223 252.04879 252.04879 95081.418 95081.418 -2827.2447 -2827.2447 1880000 -9103.7418 -9103.7418 -9232.0888 -9232.0888 248.29593 248.29593 94978.879 94978.879 -10.266438 -10.266438 Loop time of 19.5306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044399 | 0.044399 | 0.044399 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550904 ave 550904 max 550904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550904 Ave neighs/atom = 137.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192202440471, Press = 0.45022096739524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1880000 -9103.7418 -9103.7418 -9232.0888 -9232.0888 248.29593 248.29593 94978.879 94978.879 -10.266438 -10.266438 1881000 -9099.151 -9099.151 -9231.659 -9231.659 256.34567 256.34567 94995.058 94995.058 1693.6987 1693.6987 Loop time of 19.3192 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.366 hours/ns, 51.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.104 | 19.104 | 19.104 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551576 ave 551576 max 551576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551576 Ave neighs/atom = 137.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191099557593, Press = 0.460975323889212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1881000 -9099.151 -9099.151 -9231.659 -9231.659 256.34567 256.34567 94995.058 94995.058 1693.6987 1693.6987 1882000 -9099.921 -9099.921 -9231.1038 -9231.1038 253.78209 253.78209 95114.681 95114.681 -2162.0555 -2162.0555 Loop time of 18.457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.180 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.81 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551110 ave 551110 max 551110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551110 Ave neighs/atom = 137.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191360432519, Press = 0.444806796584947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1882000 -9099.921 -9099.921 -9231.1038 -9231.1038 253.78209 253.78209 95114.681 95114.681 -2162.0555 -2162.0555 1883000 -9098.9977 -9098.9977 -9230.7082 -9230.7082 254.80286 254.80286 95040.295 95040.295 -645.92561 -645.92561 Loop time of 17.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.402 | 17.402 | 17.402 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041968 | 0.041968 | 0.041968 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 0.83 Other | | 0.01807 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550316 ave 550316 max 550316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550316 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191233296793, Press = 0.434937738573272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1883000 -9098.9977 -9098.9977 -9230.7082 -9230.7082 254.80286 254.80286 95040.295 95040.295 -645.92561 -645.92561 1884000 -9101.8691 -9101.8691 -9230.1334 -9230.1334 248.13585 248.13585 95010.089 95010.089 -2258.9872 -2258.9872 Loop time of 18.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.098 hours/ns, 54.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042974 | 0.042974 | 0.042974 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.81 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550966 ave 550966 max 550966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550966 Ave neighs/atom = 137.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191076166671, Press = 0.437957267838631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1884000 -9101.8691 -9101.8691 -9230.1334 -9230.1334 248.13585 248.13585 95010.089 95010.089 -2258.9872 -2258.9872 1885000 -9098.0374 -9098.0374 -9227.5898 -9227.5898 250.62784 250.62784 94968.135 94968.135 1063.543 1063.543 Loop time of 18.8898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.678 | 18.678 | 18.678 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043465 | 0.043465 | 0.043465 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551200 ave 551200 max 551200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551200 Ave neighs/atom = 137.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191118438565, Press = 0.444611747006062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1885000 -9098.0374 -9098.0374 -9227.5898 -9227.5898 250.62784 250.62784 94968.135 94968.135 1063.543 1063.543 1886000 -9101.3213 -9101.3213 -9231.7518 -9231.7518 252.32679 252.32679 94978.038 94978.038 3968.058 3968.058 Loop time of 18.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551514 ave 551514 max 551514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551514 Ave neighs/atom = 137.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190859713393, Press = 0.450103067033785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1886000 -9101.3213 -9101.3213 -9231.7518 -9231.7518 252.32679 252.32679 94978.038 94978.038 3968.058 3968.058 1887000 -9099.6848 -9099.6848 -9231.5055 -9231.5055 255.01608 255.01608 95041.103 95041.103 1236.1169 1236.1169 Loop time of 18.4252 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551404 ave 551404 max 551404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551404 Ave neighs/atom = 137.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191050591639, Press = 0.437443774601286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1887000 -9099.6848 -9099.6848 -9231.5055 -9231.5055 255.01608 255.01608 95041.103 95041.103 1236.1169 1236.1169 1888000 -9097.4402 -9097.4402 -9229.1629 -9229.1629 254.8265 254.8265 95047.412 95047.412 -1160.2868 -1160.2868 Loop time of 18.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.171 | 18.171 | 18.171 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551000 ave 551000 max 551000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551000 Ave neighs/atom = 137.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190974433921, Press = 0.43852633383597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1888000 -9097.4402 -9097.4402 -9229.1629 -9229.1629 254.8265 254.8265 95047.412 95047.412 -1160.2868 -1160.2868 1889000 -9097.6356 -9097.6356 -9230.3263 -9230.3263 256.69906 256.69906 95045.952 95045.952 -512.58043 -512.58043 Loop time of 18.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.515 | 18.515 | 18.515 | 0.0 | 98.78 Neigh | 0.017312 | 0.017312 | 0.017312 | 0.0 | 0.09 Comm | 0.043419 | 0.043419 | 0.043419 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.80 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551502 ave 551502 max 551502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551502 Ave neighs/atom = 137.875 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191410475459, Press = 0.440167743520611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1889000 -9097.6356 -9097.6356 -9230.3263 -9230.3263 256.69906 256.69906 95045.952 95045.952 -512.58043 -512.58043 1890000 -9103.6533 -9103.6533 -9234.3751 -9234.3751 252.89022 252.89022 95049.279 95049.279 -358.65123 -358.65123 Loop time of 18.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550628 ave 550628 max 550628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550628 Ave neighs/atom = 137.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191152853971, Press = 0.433562383714601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1890000 -9103.6533 -9103.6533 -9234.3751 -9234.3751 252.89022 252.89022 95049.279 95049.279 -358.65123 -358.65123 1891000 -9102.0937 -9102.0937 -9232.2932 -9232.2932 251.8797 251.8797 95010.913 95010.913 1095.8628 1095.8628 Loop time of 18.5775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.353 | 18.353 | 18.353 | 0.0 | 98.79 Neigh | 0.013426 | 0.013426 | 0.013426 | 0.0 | 0.07 Comm | 0.043312 | 0.043312 | 0.043312 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.80 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550994 ave 550994 max 550994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550994 Ave neighs/atom = 137.749 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190408230925, Press = 0.431849575475829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1891000 -9102.0937 -9102.0937 -9232.2932 -9232.2932 251.8797 251.8797 95010.913 95010.913 1095.8628 1095.8628 1892000 -9102.6116 -9102.6116 -9232.3678 -9232.3678 251.02231 251.02231 95079.109 95079.109 3.9983304 3.9983304 Loop time of 19.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.046 | 19.046 | 19.046 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550942 ave 550942 max 550942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550942 Ave neighs/atom = 137.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190249855741, Press = 0.452546302460738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1892000 -9102.6116 -9102.6116 -9232.3678 -9232.3678 251.02231 251.02231 95079.109 95079.109 3.9983304 3.9983304 1893000 -9101.693 -9101.693 -9231.8073 -9231.8073 251.71493 251.71493 95113.403 95113.403 -1101.5048 -1101.5048 Loop time of 18.7253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043515 | 0.043515 | 0.043515 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550642 ave 550642 max 550642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550642 Ave neighs/atom = 137.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189332074651, Press = 0.442304038065657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1893000 -9101.693 -9101.693 -9231.8073 -9231.8073 251.71493 251.71493 95113.403 95113.403 -1101.5048 -1101.5048 1894000 -9099.2264 -9099.2264 -9231.0219 -9231.0219 254.96726 254.96726 95169.783 95169.783 -3835.7472 -3835.7472 Loop time of 17.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042111 | 0.042111 | 0.042111 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14575 | 0.14575 | 0.14575 | 0.0 | 0.83 Other | | 0.01786 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550312 ave 550312 max 550312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550312 Ave neighs/atom = 137.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188815007952, Press = 0.416351131115446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1894000 -9099.2264 -9099.2264 -9231.0219 -9231.0219 254.96726 254.96726 95169.783 95169.783 -3835.7472 -3835.7472 1895000 -9106.751 -9106.751 -9234.4673 -9234.4673 247.0759 247.0759 95033.429 95033.429 -265.22005 -265.22005 Loop time of 19.0273 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044049 | 0.044049 | 0.044049 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550178 ave 550178 max 550178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550178 Ave neighs/atom = 137.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18802834964, Press = 0.445327949312131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1895000 -9106.751 -9106.751 -9234.4673 -9234.4673 247.0759 247.0759 95033.429 95033.429 -265.22005 -265.22005 1896000 -9099.5863 -9099.5863 -9231.4952 -9231.4952 255.18681 255.18681 94984.408 94984.408 1821.6648 1821.6648 Loop time of 18.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.355 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04365 | 0.04365 | 0.04365 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551284 ave 551284 max 551284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551284 Ave neighs/atom = 137.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187812084806, Press = 0.440514088517729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1896000 -9099.5863 -9099.5863 -9231.4952 -9231.4952 255.18681 255.18681 94984.408 94984.408 1821.6648 1821.6648 1897000 -9103.2297 -9103.2297 -9234.8243 -9234.8243 254.57868 254.57868 95082.305 95082.305 -1882.8565 -1882.8565 Loop time of 18.5322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551468 ave 551468 max 551468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551468 Ave neighs/atom = 137.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188010585371, Press = 0.446050942806296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1897000 -9103.2297 -9103.2297 -9234.8243 -9234.8243 254.57868 254.57868 95082.305 95082.305 -1882.8565 -1882.8565 1898000 -9099.0202 -9099.0202 -9230.8207 -9230.8207 254.97713 254.97713 95000.988 95000.988 353.57248 353.57248 Loop time of 19.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.97 | 18.97 | 18.97 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550418 ave 550418 max 550418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550418 Ave neighs/atom = 137.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188358820304, Press = 0.436145497279013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1898000 -9099.0202 -9099.0202 -9230.8207 -9230.8207 254.97713 254.97713 95000.988 95000.988 353.57248 353.57248 1899000 -9103.6257 -9103.6257 -9233.4968 -9233.4968 251.24457 251.24457 94991.796 94991.796 2788.6117 2788.6117 Loop time of 19.3884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.173 | 19.173 | 19.173 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044391 | 0.044391 | 0.044391 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551274 ave 551274 max 551274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551274 Ave neighs/atom = 137.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189103810605, Press = 0.437498118064851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1899000 -9103.6257 -9103.6257 -9233.4968 -9233.4968 251.24457 251.24457 94991.796 94991.796 2788.6117 2788.6117 1900000 -9098.5621 -9098.5621 -9231.6232 -9231.6232 257.41567 257.41567 95008.825 95008.825 1545.4194 1545.4194 Loop time of 19.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044052 | 0.044052 | 0.044052 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551346 ave 551346 max 551346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551346 Ave neighs/atom = 137.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189616892485, Press = 0.445037996929958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1900000 -9098.5621 -9098.5621 -9231.6232 -9231.6232 257.41567 257.41567 95008.825 95008.825 1545.4194 1545.4194 1901000 -9103.9691 -9103.9691 -9236.2551 -9236.2551 255.91635 255.91635 95112.125 95112.125 -296.0843 -296.0843 Loop time of 18.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043331 | 0.043331 | 0.043331 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550972 ave 550972 max 550972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550972 Ave neighs/atom = 137.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189959938086, Press = 0.441200454296948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1901000 -9103.9691 -9103.9691 -9236.2551 -9236.2551 255.91635 255.91635 95112.125 95112.125 -296.0843 -296.0843 1902000 -9102.838 -9102.838 -9234.8353 -9234.8353 255.35773 255.35773 95129.861 95129.861 -650.29437 -650.29437 Loop time of 18.2489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.04 | 18.04 | 18.04 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042733 | 0.042733 | 0.042733 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550510 ave 550510 max 550510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550510 Ave neighs/atom = 137.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190578060247, Press = 0.440932177909876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1902000 -9102.838 -9102.838 -9234.8353 -9234.8353 255.35773 255.35773 95129.861 95129.861 -650.29437 -650.29437 1903000 -9108.6283 -9108.6283 -9237.189 -9237.189 248.70948 248.70948 95139.982 95139.982 -791.30526 -791.30526 Loop time of 18.6302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043361 | 0.043361 | 0.043361 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550462 ave 550462 max 550462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550462 Ave neighs/atom = 137.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190573318435, Press = 0.437339763013783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1903000 -9108.6283 -9108.6283 -9237.189 -9237.189 248.70948 248.70948 95139.982 95139.982 -791.30526 -791.30526 1904000 -9103.2236 -9103.2236 -9236.0049 -9236.0049 256.87445 256.87445 95044.916 95044.916 -33.962659 -33.962659 Loop time of 18.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043733 | 0.043733 | 0.043733 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550296 ave 550296 max 550296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550296 Ave neighs/atom = 137.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190028207658, Press = 0.434341232412986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1904000 -9103.2236 -9103.2236 -9236.0049 -9236.0049 256.87445 256.87445 95044.916 95044.916 -33.962659 -33.962659 1905000 -9103.7079 -9103.7079 -9236.4119 -9236.4119 256.72491 256.72491 95053.069 95053.069 -350.5632 -350.5632 Loop time of 18.3146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042902 | 0.042902 | 0.042902 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550842 ave 550842 max 550842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550842 Ave neighs/atom = 137.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189097028129, Press = 0.426903574190934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1905000 -9103.7079 -9103.7079 -9236.4119 -9236.4119 256.72491 256.72491 95053.069 95053.069 -350.5632 -350.5632 1906000 -9105.7001 -9105.7001 -9233.5009 -9233.5009 247.23923 247.23923 95072.193 95072.193 -1636.4066 -1636.4066 Loop time of 18.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.191 hours/ns, 53.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.459 | 18.459 | 18.459 | 0.0 | 98.78 Neigh | 0.01826 | 0.01826 | 0.01826 | 0.0 | 0.10 Comm | 0.043207 | 0.043207 | 0.043207 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.80 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550490 ave 550490 max 550490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550490 Ave neighs/atom = 137.623 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189134009686, Press = 0.438620411532625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1906000 -9105.7001 -9105.7001 -9233.5009 -9233.5009 247.23923 247.23923 95072.193 95072.193 -1636.4066 -1636.4066 1907000 -9101.0806 -9101.0806 -9232.6784 -9232.6784 254.58482 254.58482 95117.724 95117.724 899.33576 899.33576 Loop time of 18.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.756 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.053 | 18.053 | 18.053 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550608 ave 550608 max 550608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550608 Ave neighs/atom = 137.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189287090376, Press = 0.438236461070468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1907000 -9101.0806 -9101.0806 -9232.6784 -9232.6784 254.58482 254.58482 95117.724 95117.724 899.33576 899.33576 1908000 -9103.2313 -9103.2313 -9235.9117 -9235.9117 256.67932 256.67932 95163.014 95163.014 -705.8341 -705.8341 Loop time of 19.522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.423 hours/ns, 51.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.293 | 19.293 | 19.293 | 0.0 | 98.83 Neigh | 0.013201 | 0.013201 | 0.013201 | 0.0 | 0.07 Comm | 0.044329 | 0.044329 | 0.044329 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.78 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550478 ave 550478 max 550478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550478 Ave neighs/atom = 137.619 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1892315155, Press = 0.427368749792494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1908000 -9103.2313 -9103.2313 -9235.9117 -9235.9117 256.67932 256.67932 95163.014 95163.014 -705.8341 -705.8341 1909000 -9106.4823 -9106.4823 -9234.3008 -9234.3008 247.27364 247.27364 95153.087 95153.087 -2637.7763 -2637.7763 Loop time of 19.3039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.803 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.089 | 19.089 | 19.089 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043929 | 0.043929 | 0.043929 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.79 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550274 ave 550274 max 550274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550274 Ave neighs/atom = 137.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189766820338, Press = 0.427570152777509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1909000 -9106.4823 -9106.4823 -9234.3008 -9234.3008 247.27364 247.27364 95153.087 95153.087 -2637.7763 -2637.7763 1910000 -9101.6367 -9101.6367 -9233.4335 -9233.4335 254.97002 254.97002 95172.768 95172.768 -2275.7019 -2275.7019 Loop time of 19.2589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.924 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.044 | 19.044 | 19.044 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550130 ave 550130 max 550130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550130 Ave neighs/atom = 137.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190408293593, Press = 0.433050494821233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1910000 -9101.6367 -9101.6367 -9233.4335 -9233.4335 254.97002 254.97002 95172.768 95172.768 -2275.7019 -2275.7019 1911000 -9106.9453 -9106.9453 -9236.3099 -9236.3099 250.26445 250.26445 95088.283 95088.283 900.21205 900.21205 Loop time of 18.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.376 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.523 | 18.523 | 18.523 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549792 ave 549792 max 549792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549792 Ave neighs/atom = 137.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191003559855, Press = 0.437818590503868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1911000 -9106.9453 -9106.9453 -9236.3099 -9236.3099 250.26445 250.26445 95088.283 95088.283 900.21205 900.21205 1912000 -9106.1104 -9106.1104 -9238.8427 -9238.8427 256.77969 256.77969 95084.898 95084.898 861.06312 861.06312 Loop time of 18.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.647 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 98.77 Neigh | 0.018456 | 0.018456 | 0.018456 | 0.0 | 0.10 Comm | 0.043055 | 0.043055 | 0.043055 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.80 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550124 ave 550124 max 550124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550124 Ave neighs/atom = 137.531 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191622624438, Press = 0.430950274525071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1912000 -9106.1104 -9106.1104 -9238.8427 -9238.8427 256.77969 256.77969 95084.898 95084.898 861.06312 861.06312 1913000 -9105.7762 -9105.7762 -9237.173 -9237.173 254.19599 254.19599 95183.314 95183.314 -1674.3219 -1674.3219 Loop time of 18.3731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.104 hours/ns, 54.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042952 | 0.042952 | 0.042952 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550548 ave 550548 max 550548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550548 Ave neighs/atom = 137.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19115283645, Press = 0.447725294365464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1913000 -9105.7762 -9105.7762 -9237.173 -9237.173 254.19599 254.19599 95183.314 95183.314 -1674.3219 -1674.3219 1914000 -9112.219 -9112.219 -9239.4801 -9239.4801 246.19526 246.19526 95079.508 95079.508 -599.42884 -599.42884 Loop time of 18.0932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.884 | 17.884 | 17.884 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042973 | 0.042973 | 0.042973 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.82 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550154 ave 550154 max 550154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550154 Ave neighs/atom = 137.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190558054377, Press = 0.432824054456697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1914000 -9112.219 -9112.219 -9239.4801 -9239.4801 246.19526 246.19526 95079.508 95079.508 -599.42884 -599.42884 1915000 -9107.654 -9107.654 -9237.7225 -9237.7225 251.62633 251.62633 95161.141 95161.141 -896.88557 -896.88557 Loop time of 19.3015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044002 | 0.044002 | 0.044002 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.79 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550764 ave 550764 max 550764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550764 Ave neighs/atom = 137.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190067460225, Press = 0.431244644940371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1915000 -9107.654 -9107.654 -9237.7225 -9237.7225 251.62633 251.62633 95161.141 95161.141 -896.88557 -896.88557 1916000 -9110.6031 -9110.6031 -9240.3794 -9240.3794 251.06118 251.06118 95176.258 95176.258 405.95909 405.95909 Loop time of 18.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.898 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550406 ave 550406 max 550406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550406 Ave neighs/atom = 137.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189178390582, Press = 0.440032559805751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1916000 -9110.6031 -9110.6031 -9240.3794 -9240.3794 251.06118 251.06118 95176.258 95176.258 405.95909 405.95909 1917000 -9110.0262 -9110.0262 -9240.8178 -9240.8178 253.02524 253.02524 95207.477 95207.477 223.2552 223.2552 Loop time of 18.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.997 | 17.997 | 17.997 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042892 | 0.042892 | 0.042892 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.81 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550120 ave 550120 max 550120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550120 Ave neighs/atom = 137.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189202984114, Press = 0.428580877153498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1917000 -9110.0262 -9110.0262 -9240.8178 -9240.8178 253.02524 253.02524 95207.477 95207.477 223.2552 223.2552 1918000 -9109.3756 -9109.3756 -9239.6015 -9239.6015 251.93085 251.93085 95075.931 95075.931 -658.73311 -658.73311 Loop time of 18.3736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042857 | 0.042857 | 0.042857 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549792 ave 549792 max 549792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549792 Ave neighs/atom = 137.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18924681594, Press = 0.433081994423187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1918000 -9109.3756 -9109.3756 -9239.6015 -9239.6015 251.93085 251.93085 95075.931 95075.931 -658.73311 -658.73311 1919000 -9108.2718 -9108.2718 -9237.9186 -9237.9186 250.81061 250.81061 95141.007 95141.007 -608.88527 -608.88527 Loop time of 19.4248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.209 | 19.209 | 19.209 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044415 | 0.044415 | 0.044415 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550606 ave 550606 max 550606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550606 Ave neighs/atom = 137.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189717610034, Press = 0.438978197938713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1919000 -9108.2718 -9108.2718 -9237.9186 -9237.9186 250.81061 250.81061 95141.007 95141.007 -608.88527 -608.88527 1920000 -9109.2974 -9109.2974 -9239.7671 -9239.7671 252.40266 252.40266 95114.336 95114.336 1023.8658 1023.8658 Loop time of 18.4194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.117 hours/ns, 54.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043294 | 0.043294 | 0.043294 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550276 ave 550276 max 550276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550276 Ave neighs/atom = 137.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190362347909, Press = 0.435728530274003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1920000 -9109.2974 -9109.2974 -9239.7671 -9239.7671 252.40266 252.40266 95114.336 95114.336 1023.8658 1023.8658 1921000 -9102.828 -9102.828 -9234.4718 -9234.4718 254.67381 254.67381 95117.746 95117.746 1910.2997 1910.2997 Loop time of 18.9176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.705 | 18.705 | 18.705 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044008 | 0.044008 | 0.044008 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550416 ave 550416 max 550416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550416 Ave neighs/atom = 137.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190747174147, Press = 0.441372064715386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1921000 -9102.828 -9102.828 -9234.4718 -9234.4718 254.67381 254.67381 95117.746 95117.746 1910.2997 1910.2997 1922000 -9108.4417 -9108.4417 -9239.8281 -9239.8281 254.17586 254.17586 95091.564 95091.564 -957.93852 -957.93852 Loop time of 18.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.763 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.79 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550680 ave 550680 max 550680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550680 Ave neighs/atom = 137.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191158014363, Press = 0.421773404464674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1922000 -9108.4417 -9108.4417 -9239.8281 -9239.8281 254.17586 254.17586 95091.564 95091.564 -957.93852 -957.93852 1923000 -9108.1935 -9108.1935 -9239.5098 -9239.5098 254.04037 254.04037 95147.005 95147.005 126.37711 126.37711 Loop time of 18.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.159 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043692 | 0.043692 | 0.043692 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550346 ave 550346 max 550346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550346 Ave neighs/atom = 137.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19165747886, Press = 0.431489856552542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1923000 -9108.1935 -9108.1935 -9239.5098 -9239.5098 254.04037 254.04037 95147.005 95147.005 126.37711 126.37711 1924000 -9106.1076 -9106.1076 -9236.627 -9236.627 252.49873 252.49873 95113.531 95113.531 893.22441 893.22441 Loop time of 19.345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.693 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.129 | 19.129 | 19.129 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043989 | 0.043989 | 0.043989 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550434 ave 550434 max 550434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550434 Ave neighs/atom = 137.608 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191488581876, Press = 0.421956004148253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1924000 -9106.1076 -9106.1076 -9236.627 -9236.627 252.49873 252.49873 95113.531 95113.531 893.22441 893.22441 1925000 -9110.5124 -9110.5124 -9240.506 -9240.506 251.48147 251.48147 95225.295 95225.295 -2671.4499 -2671.4499 Loop time of 19.3369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.468 ns/day, 5.371 hours/ns, 51.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.119 | 19.119 | 19.119 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044148 | 0.044148 | 0.044148 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.80 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550612 ave 550612 max 550612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550612 Ave neighs/atom = 137.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190644394018, Press = 0.40989521281763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1925000 -9110.5124 -9110.5124 -9240.506 -9240.506 251.48147 251.48147 95225.295 95225.295 -2671.4499 -2671.4499 1926000 -9107.2132 -9107.2132 -9238.4341 -9238.4341 253.85578 253.85578 95142.884 95142.884 786.26369 786.26369 Loop time of 18.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.766 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.388 | 18.388 | 18.388 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.80 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549790 ave 549790 max 549790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549790 Ave neighs/atom = 137.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190274175488, Press = 0.435346421756492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1926000 -9107.2132 -9107.2132 -9238.4341 -9238.4341 253.85578 253.85578 95142.884 95142.884 786.26369 786.26369 1927000 -9110.7209 -9110.7209 -9237.6816 -9237.6816 245.6141 245.6141 95082.726 95082.726 593.42336 593.42336 Loop time of 18.806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.175 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550210 ave 550210 max 550210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550210 Ave neighs/atom = 137.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189648478569, Press = 0.424032284970688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1927000 -9110.7209 -9110.7209 -9237.6816 -9237.6816 245.6141 245.6141 95082.726 95082.726 593.42336 593.42336 1928000 -9109.8144 -9109.8144 -9238.2673 -9238.2673 248.50087 248.50087 95178.194 95178.194 -1544.9513 -1544.9513 Loop time of 18.3749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.165 | 18.165 | 18.165 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.81 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550876 ave 550876 max 550876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550876 Ave neighs/atom = 137.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189877773628, Press = 0.420996918285673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1928000 -9109.8144 -9109.8144 -9238.2673 -9238.2673 248.50087 248.50087 95178.194 95178.194 -1544.9513 -1544.9513 1929000 -9104.3813 -9104.3813 -9237.156 -9237.156 256.86169 256.86169 95209.319 95209.319 -678.2958 -678.2958 Loop time of 18.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.1 | 18.1 | 18.1 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550324 ave 550324 max 550324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550324 Ave neighs/atom = 137.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190547542672, Press = 0.422098039185154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1929000 -9104.3813 -9104.3813 -9237.156 -9237.156 256.86169 256.86169 95209.319 95209.319 -678.2958 -678.2958 1930000 -9105.8292 -9105.8292 -9235.4877 -9235.4877 250.83323 250.83323 95125.065 95125.065 -600.50633 -600.50633 Loop time of 18.4971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.063 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.286 | 18.286 | 18.286 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043034 | 0.043034 | 0.043034 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549902 ave 549902 max 549902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549902 Ave neighs/atom = 137.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190973644911, Press = 0.435083244713658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1930000 -9105.8292 -9105.8292 -9235.4877 -9235.4877 250.83323 250.83323 95125.065 95125.065 -600.50633 -600.50633 1931000 -9110.2546 -9110.2546 -9236.3369 -9236.3369 243.91482 243.91482 95176.243 95176.243 -151.90992 -151.90992 Loop time of 18.831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.104 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.618 | 18.618 | 18.618 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043925 | 0.043925 | 0.043925 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550470 ave 550470 max 550470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550470 Ave neighs/atom = 137.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190508359687, Press = 0.427746708049549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1931000 -9110.2546 -9110.2546 -9236.3369 -9236.3369 243.91482 243.91482 95176.243 95176.243 -151.90992 -151.90992 1932000 -9104.4555 -9104.4555 -9235.5683 -9235.5683 253.64664 253.64664 95218.211 95218.211 19.360914 19.360914 Loop time of 18.8483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.584 ns/day, 5.236 hours/ns, 53.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 98.80 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.07 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550398 ave 550398 max 550398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550398 Ave neighs/atom = 137.6 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.19079626283, Press = 0.429652614391489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1932000 -9104.4555 -9104.4555 -9235.5683 -9235.5683 253.64664 253.64664 95218.211 95218.211 19.360914 19.360914 1933000 -9110.3431 -9110.3431 -9242.2535 -9242.2535 255.18967 255.18967 95169.816 95169.816 -2137.6349 -2137.6349 Loop time of 19.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.904 | 18.904 | 18.904 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043675 | 0.043675 | 0.043675 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.79 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549686 ave 549686 max 549686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549686 Ave neighs/atom = 137.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191379413039, Press = 0.429446871044662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1933000 -9110.3431 -9110.3431 -9242.2535 -9242.2535 255.18967 255.18967 95169.816 95169.816 -2137.6349 -2137.6349 1934000 -9103.3489 -9103.3489 -9237.6924 -9237.6924 259.89668 259.89668 95178.238 95178.238 -3215.7438 -3215.7438 Loop time of 18.9094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.884 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043695 | 0.043695 | 0.043695 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549974 ave 549974 max 549974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549974 Ave neighs/atom = 137.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192021122124, Press = 0.428536926341421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1934000 -9103.3489 -9103.3489 -9237.6924 -9237.6924 259.89668 259.89668 95178.238 95178.238 -3215.7438 -3215.7438 1935000 -9108.4253 -9108.4253 -9239.6209 -9239.6209 253.80663 253.80663 95141.388 95141.388 -629.83367 -629.83367 Loop time of 18.5183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.001 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.80 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550268 ave 550268 max 550268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550268 Ave neighs/atom = 137.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192443422259, Press = 0.430208412467098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1935000 -9108.4253 -9108.4253 -9239.6209 -9239.6209 253.80663 253.80663 95141.388 95141.388 -629.83367 -629.83367 1936000 -9103.5174 -9103.5174 -9234.0852 -9234.0852 252.59226 252.59226 95210.375 95210.375 312.6446 312.6446 Loop time of 18.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.694 | 18.694 | 18.694 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.79 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550318 ave 550318 max 550318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550318 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193194151721, Press = 0.436828646503286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1936000 -9103.5174 -9103.5174 -9234.0852 -9234.0852 252.59226 252.59226 95210.375 95210.375 312.6446 312.6446 1937000 -9111.3956 -9111.3956 -9241.5302 -9241.5302 251.75414 251.75414 95074.008 95074.008 1124.5339 1124.5339 Loop time of 18.46 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.171 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.25 | 18.25 | 18.25 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043058 | 0.043058 | 0.043058 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549788 ave 549788 max 549788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549788 Ave neighs/atom = 137.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193281446599, Press = 0.426285989117076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1937000 -9111.3956 -9111.3956 -9241.5302 -9241.5302 251.75414 251.75414 95074.008 95074.008 1124.5339 1124.5339 1938000 -9107.9739 -9107.9739 -9237.3718 -9237.3718 250.32899 250.32899 95214.997 95214.997 -2799.3936 -2799.3936 Loop time of 17.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.868 ns/day, 4.931 hours/ns, 56.337 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.544 | 17.544 | 17.544 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042311 | 0.042311 | 0.042311 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.82 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550704 ave 550704 max 550704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550704 Ave neighs/atom = 137.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193059556391, Press = 0.420383435536629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1938000 -9107.9739 -9107.9739 -9237.3718 -9237.3718 250.32899 250.32899 95214.997 95214.997 -2799.3936 -2799.3936 1939000 -9107.8957 -9107.8957 -9238.8654 -9238.8654 253.36975 253.36975 95158.694 95158.694 -614.78371 -614.78371 Loop time of 18.2495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.734 ns/day, 5.069 hours/ns, 54.796 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.04 | 18.04 | 18.04 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.81 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549770 ave 549770 max 549770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549770 Ave neighs/atom = 137.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192260058227, Press = 0.434101528339136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1939000 -9107.8957 -9107.8957 -9238.8654 -9238.8654 253.36975 253.36975 95158.694 95158.694 -614.78371 -614.78371 1940000 -9108.6303 -9108.6303 -9240.3954 -9240.3954 254.90865 254.90865 95201.189 95201.189 -2152.1138 -2152.1138 Loop time of 19.0462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.832 | 18.832 | 18.832 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044084 | 0.044084 | 0.044084 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.79 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550022 ave 550022 max 550022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550022 Ave neighs/atom = 137.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191856573955, Press = 0.410442473477129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1940000 -9108.6303 -9108.6303 -9240.3954 -9240.3954 254.90865 254.90865 95201.189 95201.189 -2152.1138 -2152.1138 1941000 -9111.3002 -9111.3002 -9239.2371 -9239.2371 247.50252 247.50252 95175.426 95175.426 685.70956 685.70956 Loop time of 19.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.895 | 18.895 | 18.895 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044263 | 0.044263 | 0.044263 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549948 ave 549948 max 549948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549948 Ave neighs/atom = 137.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19152064582, Press = 0.423455986824284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1941000 -9111.3002 -9111.3002 -9239.2371 -9239.2371 247.50252 247.50252 95175.426 95175.426 685.70956 685.70956 1942000 -9105.3199 -9105.3199 -9238.619 -9238.619 257.87624 257.87624 95153.522 95153.522 -1220.8739 -1220.8739 Loop time of 19.1289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.915 | 18.915 | 18.915 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550470 ave 550470 max 550470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550470 Ave neighs/atom = 137.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191556838837, Press = 0.420872565251341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1942000 -9105.3199 -9105.3199 -9238.619 -9238.619 257.87624 257.87624 95153.522 95153.522 -1220.8739 -1220.8739 1943000 -9107.7643 -9107.7643 -9238.4321 -9238.4321 252.78571 252.78571 95184.898 95184.898 -1905.429 -1905.429 Loop time of 18.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.190 hours/ns, 53.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043494 | 0.043494 | 0.043494 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.80 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550414 ave 550414 max 550414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550414 Ave neighs/atom = 137.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191243195332, Press = 0.433957482322564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1943000 -9107.7643 -9107.7643 -9238.4321 -9238.4321 252.78571 252.78571 95184.898 95184.898 -1905.429 -1905.429 1944000 -9114.836 -9114.836 -9242.8978 -9242.8978 247.74414 247.74414 95186.243 95186.243 -2150.8113 -2150.8113 Loop time of 19.4127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044272 | 0.044272 | 0.044272 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.79 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550286 ave 550286 max 550286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550286 Ave neighs/atom = 137.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190681247208, Press = 0.42194624228205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1944000 -9114.836 -9114.836 -9242.8978 -9242.8978 247.74414 247.74414 95186.243 95186.243 -2150.8113 -2150.8113 1945000 -9107.253 -9107.253 -9238.2924 -9238.2924 253.50449 253.50449 95201.187 95201.187 386.85488 386.85488 Loop time of 18.5522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.902 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043363 | 0.043363 | 0.043363 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550122 ave 550122 max 550122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550122 Ave neighs/atom = 137.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190126056979, Press = 0.423255594310553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1945000 -9107.253 -9107.253 -9238.2924 -9238.2924 253.50449 253.50449 95201.187 95201.187 386.85488 386.85488 1946000 -9112.3491 -9112.3491 -9240.1509 -9240.1509 247.24127 247.24127 95166.123 95166.123 1346.2725 1346.2725 Loop time of 18.8733 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.243 hours/ns, 52.985 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.659 | 18.659 | 18.659 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549782 ave 549782 max 549782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549782 Ave neighs/atom = 137.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189383936841, Press = 0.416256673577404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1946000 -9112.3491 -9112.3491 -9240.1509 -9240.1509 247.24127 247.24127 95166.123 95166.123 1346.2725 1346.2725 1947000 -9109.8629 -9109.8629 -9239.9522 -9239.9522 251.66644 251.66644 95208.755 95208.755 874.06805 874.06805 Loop time of 18.9056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.894 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.691 | 18.691 | 18.691 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043409 | 0.043409 | 0.043409 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.80 Other | | 0.01995 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550138 ave 550138 max 550138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550138 Ave neighs/atom = 137.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189513564626, Press = 0.424040304545697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1947000 -9109.8629 -9109.8629 -9239.9522 -9239.9522 251.66644 251.66644 95208.755 95208.755 874.06805 874.06805 1948000 -9110.965 -9110.965 -9241.952 -9241.952 253.40332 253.40332 95167.682 95167.682 -948.14404 -948.14404 Loop time of 18.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.897 | 17.897 | 17.897 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549890 ave 549890 max 549890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549890 Ave neighs/atom = 137.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189942361859, Press = 0.426539808816727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1948000 -9110.965 -9110.965 -9241.952 -9241.952 253.40332 253.40332 95167.682 95167.682 -948.14404 -948.14404 1949000 -9109.7449 -9109.7449 -9239.5037 -9239.5037 251.02704 251.02704 95197.016 95197.016 -1337.9213 -1337.9213 Loop time of 17.6174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.392 | 17.392 | 17.392 | 0.0 | 98.72 Neigh | 0.018375 | 0.018375 | 0.018375 | 0.0 | 0.10 Comm | 0.042313 | 0.042313 | 0.042313 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14648 | 0.14648 | 0.14648 | 0.0 | 0.83 Other | | 0.018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550268 ave 550268 max 550268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550268 Ave neighs/atom = 137.567 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189226592465, Press = 0.419367937389285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1949000 -9109.7449 -9109.7449 -9239.5037 -9239.5037 251.02704 251.02704 95197.016 95197.016 -1337.9213 -1337.9213 1950000 -9107.8848 -9107.8848 -9239.412 -9239.412 254.44831 254.44831 95226.883 95226.883 68.74588 68.74588 Loop time of 16.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.654 hours/ns, 59.681 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041029 | 0.041029 | 0.041029 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.14418 | 0.14418 | 0.14418 | 0.0 | 0.86 Other | | 0.01774 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549898 ave 549898 max 549898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549898 Ave neighs/atom = 137.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189250103497, Press = 0.435952904633952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1950000 -9107.8848 -9107.8848 -9239.412 -9239.412 254.44831 254.44831 95226.883 95226.883 68.74588 68.74588 1951000 -9112.1055 -9112.1055 -9242.8451 -9242.8451 252.9246 252.9246 95219.62 95219.62 -1562.8575 -1562.8575 Loop time of 16.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 5.088 ns/day, 4.717 hours/ns, 58.894 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.775 | 16.775 | 16.775 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04152 | 0.04152 | 0.04152 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.86 Other | | 0.01765 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549922 ave 549922 max 549922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549922 Ave neighs/atom = 137.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.188355709196, Press = 0.414960943727291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1951000 -9112.1055 -9112.1055 -9242.8451 -9242.8451 252.9246 252.9246 95219.62 95219.62 -1562.8575 -1562.8575 1952000 -9110.44 -9110.44 -9240.8818 -9240.8818 252.34847 252.34847 95253.721 95253.721 56.031553 56.031553 Loop time of 24.5187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.524 ns/day, 6.811 hours/ns, 40.785 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.274 | 24.274 | 24.274 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050784 | 0.050784 | 0.050784 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17191 | 0.17191 | 0.17191 | 0.0 | 0.70 Other | | 0.0219 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549644 ave 549644 max 549644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549644 Ave neighs/atom = 137.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188295980308, Press = 0.421772286996414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1952000 -9110.44 -9110.44 -9240.8818 -9240.8818 252.34847 252.34847 95253.721 95253.721 56.031553 56.031553 1953000 -9104.2741 -9104.2741 -9237.0099 -9237.0099 256.78641 256.78641 95268.156 95268.156 -1743.9352 -1743.9352 Loop time of 21.6312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.398 | 21.398 | 21.398 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048356 | 0.048356 | 0.048356 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.76 Other | | 0.02074 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549546 ave 549546 max 549546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549546 Ave neighs/atom = 137.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188988186638, Press = 0.424823973250324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1953000 -9104.2741 -9104.2741 -9237.0099 -9237.0099 256.78641 256.78641 95268.156 95268.156 -1743.9352 -1743.9352 1954000 -9109.7597 -9109.7597 -9242.344 -9242.344 256.49345 256.49345 95265.058 95265.058 -809.11541 -809.11541 Loop time of 19.5012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.417 hours/ns, 51.279 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.276 | 19.276 | 19.276 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046017 | 0.046017 | 0.046017 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.82 Other | | 0.01992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549578 ave 549578 max 549578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549578 Ave neighs/atom = 137.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189216757056, Press = 0.437481018672571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1954000 -9109.7597 -9109.7597 -9242.344 -9242.344 256.49345 256.49345 95265.058 95265.058 -809.11541 -809.11541 1955000 -9106.1074 -9106.1074 -9238.2332 -9238.2332 255.60626 255.60626 95283.741 95283.741 778.23362 778.23362 Loop time of 19.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.047 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.81 Other | | 0.01999 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549402 ave 549402 max 549402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549402 Ave neighs/atom = 137.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190031292402, Press = 0.424599792215246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1955000 -9106.1074 -9106.1074 -9238.2332 -9238.2332 255.60626 255.60626 95283.741 95283.741 778.23362 778.23362 1956000 -9110.4176 -9110.4176 -9238.9181 -9238.9181 248.5929 248.5929 95275.763 95275.763 -913.92858 -913.92858 Loop time of 19.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046325 | 0.046325 | 0.046325 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.80 Other | | 0.01995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549534 ave 549534 max 549534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549534 Ave neighs/atom = 137.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19033948323, Press = 0.420369312952354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1956000 -9110.4176 -9110.4176 -9238.9181 -9238.9181 248.5929 248.5929 95275.763 95275.763 -913.92858 -913.92858 1957000 -9105.0393 -9105.0393 -9237.7269 -9237.7269 256.69302 256.69302 95255.705 95255.705 931.40261 931.40261 Loop time of 19.7861 on 1 procs for 1000 steps with 4000 atoms Performance: 4.367 ns/day, 5.496 hours/ns, 50.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.561 | 19.561 | 19.561 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046299 | 0.046299 | 0.046299 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.80 Other | | 0.0201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549584 ave 549584 max 549584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549584 Ave neighs/atom = 137.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190530282469, Press = 0.429685718354599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1957000 -9105.0393 -9105.0393 -9237.7269 -9237.7269 256.69302 256.69302 95255.705 95255.705 931.40261 931.40261 1958000 -9109.5514 -9109.5514 -9241.0889 -9241.0889 254.46825 254.46825 95223.183 95223.183 -769.80837 -769.80837 Loop time of 19.702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.756 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050124 | 0.050124 | 0.050124 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.81 Other | | 0.02013 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549456 ave 549456 max 549456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549456 Ave neighs/atom = 137.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190657412232, Press = 0.421649208731293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1958000 -9109.5514 -9109.5514 -9241.0889 -9241.0889 254.46825 254.46825 95223.183 95223.183 -769.80837 -769.80837 1959000 -9107.0839 -9107.0839 -9237.9599 -9237.9599 253.18842 253.18842 95288.436 95288.436 -269.23542 -269.23542 Loop time of 19.4378 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.195 | 19.195 | 19.195 | 0.0 | 98.75 Neigh | 0.018828 | 0.018828 | 0.018828 | 0.0 | 0.10 Comm | 0.045992 | 0.045992 | 0.045992 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.81 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549540 ave 549540 max 549540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549540 Ave neighs/atom = 137.385 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191286646205, Press = 0.441679475958063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1959000 -9107.0839 -9107.0839 -9237.9599 -9237.9599 253.18842 253.18842 95288.436 95288.436 -269.23542 -269.23542 1960000 -9113.1633 -9113.1633 -9242.4992 -9242.4992 250.20917 250.20917 95203.625 95203.625 2155.523 2155.523 Loop time of 20.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.681 hours/ns, 48.892 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.223 | 20.223 | 20.223 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047809 | 0.047809 | 0.047809 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.79 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549306 ave 549306 max 549306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549306 Ave neighs/atom = 137.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19171046192, Press = 0.420010181388671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1960000 -9113.1633 -9113.1633 -9242.4992 -9242.4992 250.20917 250.20917 95203.625 95203.625 2155.523 2155.523 1961000 -9111.851 -9111.851 -9242.9476 -9242.9476 253.61531 253.61531 95224.38 95224.38 1743.9828 1743.9828 Loop time of 19.1152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.894 | 18.894 | 18.894 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04564 | 0.04564 | 0.04564 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.82 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549598 ave 549598 max 549598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549598 Ave neighs/atom = 137.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191773480335, Press = 0.432740921444746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1961000 -9111.851 -9111.851 -9242.9476 -9242.9476 253.61531 253.61531 95224.38 95224.38 1743.9828 1743.9828 1962000 -9112.0915 -9112.0915 -9241.6326 -9241.6326 250.60616 250.60616 95302.543 95302.543 -795.0691 -795.0691 Loop time of 20.0153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.785 | 19.785 | 19.785 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047184 | 0.047184 | 0.047184 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 0.81 Other | | 0.02041 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549544 ave 549544 max 549544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549544 Ave neighs/atom = 137.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191400007851, Press = 0.41434770315163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1962000 -9112.0915 -9112.0915 -9241.6326 -9241.6326 250.60616 250.60616 95302.543 95302.543 -795.0691 -795.0691 1963000 -9109.3962 -9109.3962 -9240.1813 -9240.1813 253.01264 253.01264 95305.871 95305.871 -878.67202 -878.67202 Loop time of 19.7179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.492 | 19.492 | 19.492 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04641 | 0.04641 | 0.04641 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.81 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549320 ave 549320 max 549320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549320 Ave neighs/atom = 137.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191514560861, Press = 0.423529914394371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1963000 -9109.3962 -9109.3962 -9240.1813 -9240.1813 253.01264 253.01264 95305.871 95305.871 -878.67202 -878.67202 1964000 -9116.7006 -9116.7006 -9245.0785 -9245.0785 248.35565 248.35565 95330.74 95330.74 960.48882 960.48882 Loop time of 19.8052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.492 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.562 | 19.562 | 19.562 | 0.0 | 98.77 Neigh | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.09 Comm | 0.046656 | 0.046656 | 0.046656 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.80 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548872 ave 548872 max 548872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548872 Ave neighs/atom = 137.218 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191040303056, Press = 0.432611165261849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1964000 -9116.7006 -9116.7006 -9245.0785 -9245.0785 248.35565 248.35565 95330.74 95330.74 960.48882 960.48882 1965000 -9111.109 -9111.109 -9242.2968 -9242.2968 253.79176 253.79176 95288.461 95288.461 -463.47608 -463.47608 Loop time of 20.2666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.037 | 20.037 | 20.037 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047234 | 0.047234 | 0.047234 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.80 Other | | 0.02052 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549176 ave 549176 max 549176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549176 Ave neighs/atom = 137.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190528897855, Press = 0.429688092881571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1965000 -9111.109 -9111.109 -9242.2968 -9242.2968 253.79176 253.79176 95288.461 95288.461 -463.47608 -463.47608 1966000 -9114.3124 -9114.3124 -9242.8643 -9242.8643 248.6924 248.6924 95216.386 95216.386 -1122.457 -1122.457 Loop time of 20.7558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.766 hours/ns, 48.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.525 | 20.525 | 20.525 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048376 | 0.048376 | 0.048376 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.78 Other | | 0.02082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549448 ave 549448 max 549448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549448 Ave neighs/atom = 137.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189671374689, Press = 0.425725581865502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1966000 -9114.3124 -9114.3124 -9242.8643 -9242.8643 248.6924 248.6924 95216.386 95216.386 -1122.457 -1122.457 1967000 -9109.9538 -9109.9538 -9242.6159 -9242.6159 256.6439 256.6439 95338.683 95338.683 365.3722 365.3722 Loop time of 19.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.389 hours/ns, 51.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.161 | 19.161 | 19.161 | 0.0 | 98.77 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.09 Comm | 0.045815 | 0.045815 | 0.045815 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.80 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549204 ave 549204 max 549204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549204 Ave neighs/atom = 137.301 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189614944874, Press = 0.417463715494086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1967000 -9109.9538 -9109.9538 -9242.6159 -9242.6159 256.6439 256.6439 95338.683 95338.683 365.3722 365.3722 1968000 -9113.8693 -9113.8693 -9243.7437 -9243.7437 251.25081 251.25081 95351.526 95351.526 -4070.2371 -4070.2371 Loop time of 19.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.017 | 19.017 | 19.017 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044773 | 0.044773 | 0.044773 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.80 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549024 ave 549024 max 549024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549024 Ave neighs/atom = 137.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189913951872, Press = 0.414613979283688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1968000 -9113.8693 -9113.8693 -9243.7437 -9243.7437 251.25081 251.25081 95351.526 95351.526 -4070.2371 -4070.2371 1969000 -9109.3302 -9109.3302 -9241.6647 -9241.6647 256.01005 256.01005 95363.384 95363.384 -2728.5788 -2728.5788 Loop time of 18.8632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.647 | 18.647 | 18.647 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044649 | 0.044649 | 0.044649 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.81 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548732 ave 548732 max 548732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548732 Ave neighs/atom = 137.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190580566788, Press = 0.413461838510983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1969000 -9109.3302 -9109.3302 -9241.6647 -9241.6647 256.01005 256.01005 95363.384 95363.384 -2728.5788 -2728.5788 1970000 -9113.6993 -9113.6993 -9244.5588 -9244.5588 253.15665 253.15665 95381.307 95381.307 -1194.3995 -1194.3995 Loop time of 19.5271 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.211 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 98.80 Neigh | 0.013089 | 0.013089 | 0.013089 | 0.0 | 0.07 Comm | 0.04574 | 0.04574 | 0.04574 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.79 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548516 ave 548516 max 548516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548516 Ave neighs/atom = 137.129 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190869191986, Press = 0.414956551488445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1970000 -9113.6993 -9113.6993 -9244.5588 -9244.5588 253.15665 253.15665 95381.307 95381.307 -1194.3995 -1194.3995 1971000 -9109.6345 -9109.6345 -9242.3518 -9242.3518 256.75056 256.75056 95346.116 95346.116 1125.2815 1125.2815 Loop time of 19.5359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.427 hours/ns, 51.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.315 | 19.315 | 19.315 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045834 | 0.045834 | 0.045834 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.79 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548848 ave 548848 max 548848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548848 Ave neighs/atom = 137.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191607715028, Press = 0.427911846716845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1971000 -9109.6345 -9109.6345 -9242.3518 -9242.3518 256.75056 256.75056 95346.116 95346.116 1125.2815 1125.2815 1972000 -9115.8187 -9115.8187 -9244.7459 -9244.7459 249.41845 249.41845 95488.243 95488.243 -705.83984 -705.83984 Loop time of 18.7537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.323 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.538 | 18.538 | 18.538 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044558 | 0.044558 | 0.044558 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.81 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549068 ave 549068 max 549068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549068 Ave neighs/atom = 137.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192012029504, Press = 0.424950543417255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1972000 -9115.8187 -9115.8187 -9244.7459 -9244.7459 249.41845 249.41845 95488.243 95488.243 -705.83984 -705.83984 1973000 -9111.5198 -9111.5198 -9241.979 -9241.979 252.38206 252.38206 95533.556 95533.556 -1468.448 -1468.448 Loop time of 16.6538 on 1 procs for 1000 steps with 4000 atoms Performance: 5.188 ns/day, 4.626 hours/ns, 60.046 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.435 | 16.435 | 16.435 | 0.0 | 98.69 Neigh | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.08 Comm | 0.042031 | 0.042031 | 0.042031 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14543 | 0.14543 | 0.14543 | 0.0 | 0.87 Other | | 0.01837 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548336 ave 548336 max 548336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548336 Ave neighs/atom = 137.084 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192605175812, Press = 0.421149799756605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1973000 -9111.5198 -9111.5198 -9241.979 -9241.979 252.38206 252.38206 95533.556 95533.556 -1468.448 -1468.448 1974000 -9117.471 -9117.471 -9246.0012 -9246.0012 248.65035 248.65035 95426.913 95426.913 -708.61352 -708.61352 Loop time of 16.9105 on 1 procs for 1000 steps with 4000 atoms Performance: 5.109 ns/day, 4.697 hours/ns, 59.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.703 | 16.703 | 16.703 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.87 Other | | 0.01852 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547812 ave 547812 max 547812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547812 Ave neighs/atom = 136.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192644771706, Press = 0.432820370090844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1974000 -9117.471 -9117.471 -9246.0012 -9246.0012 248.65035 248.65035 95426.913 95426.913 -708.61352 -708.61352 1975000 -9117.657 -9117.657 -9248.078 -9248.078 252.30818 252.30818 95419.376 95419.376 684.23622 684.23622 Loop time of 17.1527 on 1 procs for 1000 steps with 4000 atoms Performance: 5.037 ns/day, 4.765 hours/ns, 58.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.944 | 16.944 | 16.944 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042646 | 0.042646 | 0.042646 | 0.0 | 0.25 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.86 Other | | 0.01873 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548400 ave 548400 max 548400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548400 Ave neighs/atom = 137.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192362857025, Press = 0.42107205571135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1975000 -9117.657 -9117.657 -9248.078 -9248.078 252.30818 252.30818 95419.376 95419.376 684.23622 684.23622 1976000 -9117.689 -9117.689 -9247.6106 -9247.6106 251.3422 251.3422 95489.245 95489.245 907.18867 907.18867 Loop time of 17.6644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.611 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04373 | 0.04373 | 0.04373 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.86 Other | | 0.01917 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548432 ave 548432 max 548432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548432 Ave neighs/atom = 137.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192212019762, Press = 0.432311450284829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1976000 -9117.689 -9117.689 -9247.6106 -9247.6106 251.3422 251.3422 95489.245 95489.245 907.18867 907.18867 1977000 -9114.2357 -9114.2357 -9245.9391 -9245.9391 254.78926 254.78926 95426.898 95426.898 2678.3259 2678.3259 Loop time of 16.927 on 1 procs for 1000 steps with 4000 atoms Performance: 5.104 ns/day, 4.702 hours/ns, 59.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.719 | 16.719 | 16.719 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042229 | 0.042229 | 0.042229 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.87 Other | | 0.0187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547982 ave 547982 max 547982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547982 Ave neighs/atom = 136.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191518732334, Press = 0.434671711805175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1977000 -9114.2357 -9114.2357 -9245.9391 -9245.9391 254.78926 254.78926 95426.898 95426.898 2678.3259 2678.3259 1978000 -9116.7142 -9116.7142 -9245.5536 -9245.5536 249.24861 249.24861 95492.132 95492.132 -2946.8832 -2946.8832 Loop time of 18.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.038 hours/ns, 55.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.92 | 17.92 | 17.92 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043995 | 0.043995 | 0.043995 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.84 Other | | 0.01947 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548654 ave 548654 max 548654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548654 Ave neighs/atom = 137.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191738590707, Press = 0.419352595513257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1978000 -9116.7142 -9116.7142 -9245.5536 -9245.5536 249.24861 249.24861 95492.132 95492.132 -2946.8832 -2946.8832 1979000 -9116.206 -9116.206 -9248.7982 -9248.7982 256.50854 256.50854 95475.827 95475.827 1833.4708 1833.4708 Loop time of 16.7706 on 1 procs for 1000 steps with 4000 atoms Performance: 5.152 ns/day, 4.659 hours/ns, 59.628 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.55 | 16.55 | 16.55 | 0.0 | 98.68 Neigh | 0.012896 | 0.012896 | 0.012896 | 0.0 | 0.08 Comm | 0.042436 | 0.042436 | 0.042436 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.88 Other | | 0.01856 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548126 ave 548126 max 548126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548126 Ave neighs/atom = 137.031 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192220762725, Press = 0.42822330704617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1979000 -9116.206 -9116.206 -9248.7982 -9248.7982 256.50854 256.50854 95475.827 95475.827 1833.4708 1833.4708 1980000 -9116.4493 -9116.4493 -9249.1194 -9249.1194 256.65913 256.65913 95542.027 95542.027 -2601.6337 -2601.6337 Loop time of 17.5458 on 1 procs for 1000 steps with 4000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.994 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.316 | 17.316 | 17.316 | 0.0 | 98.69 Neigh | 0.017772 | 0.017772 | 0.017772 | 0.0 | 0.10 Comm | 0.043375 | 0.043375 | 0.043375 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.85 Other | | 0.01916 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548212 ave 548212 max 548212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548212 Ave neighs/atom = 137.053 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.1920394447, Press = 0.424824537918639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1980000 -9116.4493 -9116.4493 -9249.1194 -9249.1194 256.65913 256.65913 95542.027 95542.027 -2601.6337 -2601.6337 1981000 -9122.6945 -9122.6945 -9252.4435 -9252.4435 251.00823 251.00823 95443.116 95443.116 1625.2578 1625.2578 Loop time of 17.1 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.750 hours/ns, 58.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.889 | 16.889 | 16.889 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042773 | 0.042773 | 0.042773 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.87 Other | | 0.0189 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547696 ave 547696 max 547696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547696 Ave neighs/atom = 136.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191613194649, Press = 0.430526410370736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1981000 -9122.6945 -9122.6945 -9252.4435 -9252.4435 251.00823 251.00823 95443.116 95443.116 1625.2578 1625.2578 1982000 -9119.1856 -9119.1856 -9249.8235 -9249.8235 252.72776 252.72776 95506.447 95506.447 92.229979 92.229979 Loop time of 16.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.214 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042407 | 0.042407 | 0.042407 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.87 Other | | 0.01878 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548350 ave 548350 max 548350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548350 Ave neighs/atom = 137.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191225626656, Press = 0.412057345347533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1982000 -9119.1856 -9119.1856 -9249.8235 -9249.8235 252.72776 252.72776 95506.447 95506.447 92.229979 92.229979 1983000 -9117.0728 -9117.0728 -9247.1921 -9247.1921 251.7246 251.7246 95459.914 95459.914 264.22461 264.22461 Loop time of 16.8014 on 1 procs for 1000 steps with 4000 atoms Performance: 5.142 ns/day, 4.667 hours/ns, 59.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.594 | 16.594 | 16.594 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042031 | 0.042031 | 0.042031 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14648 | 0.14648 | 0.14648 | 0.0 | 0.87 Other | | 0.01851 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548252 ave 548252 max 548252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548252 Ave neighs/atom = 137.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191995893316, Press = 0.410365201870014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1983000 -9117.0728 -9117.0728 -9247.1921 -9247.1921 251.7246 251.7246 95459.914 95459.914 264.22461 264.22461 1984000 -9121.2573 -9121.2573 -9251.7778 -9251.7778 252.50074 252.50074 95518.158 95518.158 1032.5397 1032.5397 Loop time of 16.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 5.084 ns/day, 4.721 hours/ns, 58.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.785 | 16.785 | 16.785 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042526 | 0.042526 | 0.042526 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.87 Other | | 0.01884 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548516 ave 548516 max 548516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548516 Ave neighs/atom = 137.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191975011574, Press = 0.428406108807183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1984000 -9121.2573 -9121.2573 -9251.7778 -9251.7778 252.50074 252.50074 95518.158 95518.158 1032.5397 1032.5397 1985000 -9119.725 -9119.725 -9250.8474 -9250.8474 253.66513 253.66513 95572.772 95572.772 -1798.0737 -1798.0737 Loop time of 15.2908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.247 hours/ns, 65.399 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.071 | 15.071 | 15.071 | 0.0 | 98.56 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 0.12 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.93 Other | | 0.01782 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548290 ave 548290 max 548290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548290 Ave neighs/atom = 137.072 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192454134568, Press = 0.426286552228242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1985000 -9119.725 -9119.725 -9250.8474 -9250.8474 253.66513 253.66513 95572.772 95572.772 -1798.0737 -1798.0737 1986000 -9121.1093 -9121.1093 -9253.0084 -9253.0084 255.16788 255.16788 95503.526 95503.526 1724.0943 1724.0943 Loop time of 15.0783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.730 ns/day, 4.188 hours/ns, 66.320 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.88 | 14.88 | 14.88 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039818 | 0.039818 | 0.039818 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.93 Other | | 0.01777 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547490 ave 547490 max 547490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547490 Ave neighs/atom = 136.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192622077249, Press = 0.42238355570427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1986000 -9121.1093 -9121.1093 -9253.0084 -9253.0084 255.16788 255.16788 95503.526 95503.526 1724.0943 1724.0943 1987000 -9121.3921 -9121.3921 -9249.4567 -9249.4567 247.74963 247.74963 95511.006 95511.006 -1092.6262 -1092.6262 Loop time of 15.9381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.421 ns/day, 4.427 hours/ns, 62.743 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.735 | 15.735 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040826 | 0.040826 | 0.040826 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14428 | 0.14428 | 0.14428 | 0.0 | 0.91 Other | | 0.01816 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548232 ave 548232 max 548232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548232 Ave neighs/atom = 137.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192498208216, Press = 0.410175365455972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1987000 -9121.3921 -9121.3921 -9249.4567 -9249.4567 247.74963 247.74963 95511.006 95511.006 -1092.6262 -1092.6262 1988000 -9120.9599 -9120.9599 -9251.3596 -9251.3596 252.26698 252.26698 95519.784 95519.784 -2245.3747 -2245.3747 Loop time of 15.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.077 | 15.077 | 15.077 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.93 Other | | 0.01784 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547814 ave 547814 max 547814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547814 Ave neighs/atom = 136.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191827758732, Press = 0.414207455087032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1988000 -9120.9599 -9120.9599 -9251.3596 -9251.3596 252.26698 252.26698 95519.784 95519.784 -2245.3747 -2245.3747 1989000 -9120.5993 -9120.5993 -9251.9617 -9251.9617 254.12946 254.12946 95498.79 95498.79 -1373.3585 -1373.3585 Loop time of 15.6921 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.49 | 15.49 | 15.49 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.91 Other | | 0.01825 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547968 ave 547968 max 547968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547968 Ave neighs/atom = 136.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191916508321, Press = 0.428357259684245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1989000 -9120.5993 -9120.5993 -9251.9617 -9251.9617 254.12946 254.12946 95498.79 95498.79 -1373.3585 -1373.3585 1990000 -9118.03 -9118.03 -9249.6194 -9249.6194 254.56875 254.56875 95502.501 95502.501 532.74591 532.74591 Loop time of 15.3589 on 1 procs for 1000 steps with 4000 atoms Performance: 5.625 ns/day, 4.266 hours/ns, 65.109 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.159 | 15.159 | 15.159 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040202 | 0.040202 | 0.040202 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.92 Other | | 0.01768 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548220 ave 548220 max 548220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548220 Ave neighs/atom = 137.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191893364609, Press = 0.420893969819562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1990000 -9118.03 -9118.03 -9249.6194 -9249.6194 254.56875 254.56875 95502.501 95502.501 532.74591 532.74591 1991000 -9122.8535 -9122.8535 -9253.8201 -9253.8201 253.36377 253.36377 95628.924 95628.924 -2045.2793 -2045.2793 Loop time of 15.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.727 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.49 | 15.49 | 15.49 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.91 Other | | 0.0179 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548134 ave 548134 max 548134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548134 Ave neighs/atom = 137.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192127564166, Press = 0.424665583544593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1991000 -9122.8535 -9122.8535 -9253.8201 -9253.8201 253.36377 253.36377 95628.924 95628.924 -2045.2793 -2045.2793 1992000 -9121.9763 -9121.9763 -9252.0955 -9252.0955 251.72445 251.72445 95488.066 95488.066 -628.60913 -628.60913 Loop time of 16.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 5.390 ns/day, 4.453 hours/ns, 62.380 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.824 | 15.824 | 15.824 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041266 | 0.041266 | 0.041266 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14667 | 0.14667 | 0.14667 | 0.0 | 0.91 Other | | 0.01843 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547630 ave 547630 max 547630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547630 Ave neighs/atom = 136.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192638724229, Press = 0.41264069002353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1992000 -9121.9763 -9121.9763 -9252.0955 -9252.0955 251.72445 251.72445 95488.066 95488.066 -628.60913 -628.60913 1993000 -9123.8371 -9123.8371 -9254.5694 -9254.5694 252.9105 252.9105 95537.773 95537.773 -1.2808936 -1.2808936 Loop time of 15.4449 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.246 | 15.246 | 15.246 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.92 Other | | 0.01731 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548254 ave 548254 max 548254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548254 Ave neighs/atom = 137.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193136542843, Press = 0.414524299113411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1993000 -9123.8371 -9123.8371 -9254.5694 -9254.5694 252.9105 252.9105 95537.773 95537.773 -1.2808936 -1.2808936 1994000 -9120.9858 -9120.9858 -9252.9353 -9252.9353 255.26527 255.26527 95454.318 95454.318 -76.416553 -76.416553 Loop time of 14.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.285 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.026 | 14.026 | 14.026 | 0.0 | 98.58 Neigh | 0.012062 | 0.012062 | 0.012062 | 0.0 | 0.08 Comm | 0.038173 | 0.038173 | 0.038173 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13564 | 0.13564 | 0.13564 | 0.0 | 0.95 Other | | 0.01633 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548038 ave 548038 max 548038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548038 Ave neighs/atom = 137.01 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192823870709, Press = 0.416482597866008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1994000 -9120.9858 -9120.9858 -9252.9353 -9252.9353 255.26527 255.26527 95454.318 95454.318 -76.416553 -76.416553 1995000 -9125.1478 -9125.1478 -9253.1496 -9253.1496 247.62803 247.62803 95548.619 95548.619 2161.6713 2161.6713 Loop time of 15.1944 on 1 procs for 1000 steps with 4000 atoms Performance: 5.686 ns/day, 4.221 hours/ns, 65.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.998 | 14.998 | 14.998 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13991 | 0.13991 | 0.13991 | 0.0 | 0.92 Other | | 0.01693 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548616 ave 548616 max 548616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548616 Ave neighs/atom = 137.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191961786352, Press = 0.407512367305315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1995000 -9125.1478 -9125.1478 -9253.1496 -9253.1496 247.62803 247.62803 95548.619 95548.619 2161.6713 2161.6713 1996000 -9120.757 -9120.757 -9253.4093 -9253.4093 256.62488 256.62488 95549.202 95549.202 1371.1141 1371.1141 Loop time of 15.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.293 | 15.293 | 15.293 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039876 | 0.039876 | 0.039876 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14117 | 0.14117 | 0.14117 | 0.0 | 0.91 Other | | 0.01732 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547752 ave 547752 max 547752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547752 Ave neighs/atom = 136.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192120550323, Press = 0.433204449856182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1996000 -9120.757 -9120.757 -9253.4093 -9253.4093 256.62488 256.62488 95549.202 95549.202 1371.1141 1371.1141 1997000 -9121.0132 -9121.0132 -9251.755 -9251.755 252.92878 252.92878 95489.061 95489.061 1516.7819 1516.7819 Loop time of 15.9797 on 1 procs for 1000 steps with 4000 atoms Performance: 5.407 ns/day, 4.439 hours/ns, 62.579 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.778 | 15.778 | 15.778 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040651 | 0.040651 | 0.040651 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14301 | 0.14301 | 0.14301 | 0.0 | 0.89 Other | | 0.01767 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548058 ave 548058 max 548058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548058 Ave neighs/atom = 137.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191785235754, Press = 0.414236810115209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1997000 -9121.0132 -9121.0132 -9251.755 -9251.755 252.92878 252.92878 95489.061 95489.061 1516.7819 1516.7819 1998000 -9119.1044 -9119.1044 -9250.4575 -9250.4575 254.11154 254.11154 95565.084 95565.084 -1990.2641 -1990.2641 Loop time of 14.8236 on 1 procs for 1000 steps with 4000 atoms Performance: 5.829 ns/day, 4.118 hours/ns, 67.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.63 | 14.63 | 14.63 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13787 | 0.13787 | 0.13787 | 0.0 | 0.93 Other | | 0.01676 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548312 ave 548312 max 548312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548312 Ave neighs/atom = 137.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192094515874, Press = 0.405983345550133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1998000 -9119.1044 -9119.1044 -9250.4575 -9250.4575 254.11154 254.11154 95565.084 95565.084 -1990.2641 -1990.2641 1999000 -9122.0376 -9122.0376 -9252.5272 -9252.5272 252.44106 252.44106 95507.901 95507.901 -1071.1741 -1071.1741 Loop time of 15.1378 on 1 procs for 1000 steps with 4000 atoms Performance: 5.708 ns/day, 4.205 hours/ns, 66.060 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.942 | 14.942 | 14.942 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039383 | 0.039383 | 0.039383 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.92 Other | | 0.0169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547702 ave 547702 max 547702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547702 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192033922871, Press = 0.426696648794001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1999000 -9122.0376 -9122.0376 -9252.5272 -9252.5272 252.44106 252.44106 95507.901 95507.901 -1071.1741 -1071.1741 2000000 -9120.0342 -9120.0342 -9253.0599 -9253.0599 257.34723 257.34723 95501.476 95501.476 -810.93862 -810.93862 Loop time of 16.3209 on 1 procs for 1000 steps with 4000 atoms Performance: 5.294 ns/day, 4.534 hours/ns, 61.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.118 | 16.118 | 16.118 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040339 | 0.040339 | 0.040339 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 0.89 Other | | 0.01763 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548320 ave 548320 max 548320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548320 Ave neighs/atom = 137.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.19287713733, Press = 0.412094328461863 next a jump SELF top label break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print 'not_converged' file output/vol_T253.15.out not_converged print "LAMMPS calculation completed" LAMMPS calculation completed quit 0