# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324655771256*${_u_distance} variable latticeconst_converted equal 2.855324655771256*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532465577126 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000310898 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1161097207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1161097207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1161097207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.116 23279.116 3475.4525 3475.4525 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12555 271.12555 23368.502 23368.502 -274.11265 -274.11265 Loop time of 21.9841 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.488 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.437 | 21.437 | 21.437 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.58 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37535 | 0.37535 | 0.37535 | 0.0 | 1.71 Other | | 0.04409 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12555 271.12555 23368.502 23368.502 -274.11265 -274.11265 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44086 297.44086 23342.716 23342.716 1184.1317 1184.1317 Loop time of 22.9375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.372 hours/ns, 43.597 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.546 | 22.546 | 22.546 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037117 | 0.037117 | 0.037117 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28975 | 0.28975 | 0.28975 | 0.0 | 1.26 Other | | 0.06439 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278348 ave 278348 max 278348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278348 Ave neighs/atom = 139.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44086 297.44086 23342.716 23342.716 1184.1317 1184.1317 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.778 23303.778 4220.5192 4220.5192 Loop time of 22.5985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.277 hours/ns, 44.251 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.121 | 22.121 | 22.121 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30704 | 0.30704 | 0.30704 | 0.0 | 1.36 Other | | 0.04405 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.778 23303.778 4220.5192 4220.5192 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21198 287.21198 23344.263 23344.263 1535.5633 1535.5633 Loop time of 22.7806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.793 ns/day, 6.328 hours/ns, 43.897 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.273 | 22.273 | 22.273 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.46 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.3588 | 0.3588 | 0.3588 | 0.0 | 1.58 Other | | 0.04399 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278504 ave 278504 max 278504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278504 Ave neighs/atom = 139.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21198 287.21198 23344.263 23344.263 1535.5633 1535.5633 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5331 2288.5331 Loop time of 22.4835 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.477 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.89 | 21.89 | 21.89 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.66 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.38028 | 0.38028 | 0.38028 | 0.0 | 1.69 Other | | 0.06431 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277748 ave 277748 max 277748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277748 Ave neighs/atom = 138.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.135997808368, Press = -394.71559204198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5331 2288.5331 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33685 292.33685 23320.94 23320.94 3053.8484 3053.8484 Loop time of 22.0852 on 1 procs for 1000 steps with 2000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.279 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2185 | 0.2185 | 0.2185 | 0.0 | 0.99 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30626 | 0.30626 | 0.30626 | 0.0 | 1.39 Other | | 0.01428 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.263600462578, Press = -32.5581663346841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33685 292.33685 23320.94 23320.94 3053.8484 3053.8484 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16958 303.16958 23345.309 23345.309 1339.4628 1339.4628 Loop time of 24.2618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.561 ns/day, 6.739 hours/ns, 41.217 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.914 | 23.914 | 23.914 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.76 Other | | 0.0142 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278410 ave 278410 max 278410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278410 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.69786967817, Press = -21.4604711109828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16958 303.16958 23345.309 23345.309 1339.4628 1339.4628 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.126 1437.126 Loop time of 23.1104 on 1 procs for 1000 steps with 2000 atoms Performance: 3.739 ns/day, 6.420 hours/ns, 43.270 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.608 | 22.608 | 22.608 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35918 | 0.35918 | 0.35918 | 0.0 | 1.55 Other | | 0.01501 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.058319424318, Press = -18.6853817219699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.126 1437.126 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93518 283.93518 23324.672 23324.672 2906.1099 2906.1099 Loop time of 22.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.782 ns/day, 6.345 hours/ns, 43.777 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.335 | 22.335 | 22.335 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29599 | 0.29599 | 0.29599 | 0.0 | 1.30 Other | | 0.1043 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277756 ave 277756 max 277756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277756 Ave neighs/atom = 138.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.572028068405, Press = -18.1955478467063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93518 283.93518 23324.672 23324.672 2906.1099 2906.1099 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66795 292.66795 23338.146 23338.146 2382.8385 2382.8385 Loop time of 22.4233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.596 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.909 | 21.909 | 21.909 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.36349 | 0.36349 | 0.36349 | 0.0 | 1.62 Other | | 0.04359 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277600 ave 277600 max 277600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277600 Ave neighs/atom = 138.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.992592738082, Press = -14.6918258396905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66795 292.66795 23338.146 23338.146 2382.8385 2382.8385 11000 -8089.1692 -8089.1692 -8164.1952 -8164.1952 290.35838 290.35838 23352.2 23352.2 812.08741 812.08741 Loop time of 22.1231 on 1 procs for 1000 steps with 2000 atoms Performance: 3.905 ns/day, 6.145 hours/ns, 45.202 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.614 | 21.614 | 21.614 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 1.32 Other | | 0.1094 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277650 ave 277650 max 277650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277650 Ave neighs/atom = 138.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.116875752695, Press = -13.6223706212075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1692 -8089.1692 -8164.1952 -8164.1952 290.35838 290.35838 23352.2 23352.2 812.08741 812.08741 12000 -8091.1987 -8091.1987 -8168.627 -8168.627 299.65569 299.65569 23354.447 23354.447 705.87603 705.87603 Loop time of 21.4318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.953 hours/ns, 46.660 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.985 | 20.985 | 20.985 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058333 | 0.058333 | 0.058333 | 0.0 | 0.27 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.37288 | 0.37288 | 0.37288 | 0.0 | 1.74 Other | | 0.01502 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.328402560343, Press = -10.7380666995664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1987 -8091.1987 -8168.627 -8168.627 299.65569 299.65569 23354.447 23354.447 705.87603 705.87603 13000 -8087.1118 -8087.1118 -8161.2083 -8161.2083 286.76116 286.76116 23365.924 23365.924 438.42634 438.42634 Loop time of 21.5518 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.987 hours/ns, 46.400 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.128 | 21.128 | 21.128 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07697 | 0.07697 | 0.07697 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25258 | 0.25258 | 0.25258 | 0.0 | 1.17 Other | | 0.0944 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.222926075363, Press = -8.14977901043816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1118 -8087.1118 -8161.2083 -8161.2083 286.76116 286.76116 23365.924 23365.924 438.42634 438.42634 14000 -8089.0082 -8089.0082 -8165.2112 -8165.2112 294.91358 294.91358 23358.111 23358.111 564.3696 564.3696 Loop time of 20.8943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.860 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.4 | 20.4 | 20.4 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 1.40 Other | | 0.05377 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277870 ave 277870 max 277870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277870 Ave neighs/atom = 138.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.286424262191, Press = -10.2910028263848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0082 -8089.0082 -8165.2112 -8165.2112 294.91358 294.91358 23358.111 23358.111 564.3696 564.3696 15000 -8092.6189 -8092.6189 -8166.7564 -8166.7564 286.91987 286.91987 23376.144 23376.144 -801.23306 -801.23306 Loop time of 19.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.014 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37768 | 0.37768 | 0.37768 | 0.0 | 1.89 Other | | 0.09433 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277536 ave 277536 max 277536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277536 Ave neighs/atom = 138.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.095707508292, Press = -11.8031178765514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.6189 -8092.6189 -8166.7564 -8166.7564 286.91987 286.91987 23376.144 23376.144 -801.23306 -801.23306 16000 -8090.0126 -8090.0126 -8163.1576 -8163.1576 283.07874 283.07874 23397.631 23397.631 -2069.3591 -2069.3591 Loop time of 20.9891 on 1 procs for 1000 steps with 2000 atoms Performance: 4.116 ns/day, 5.830 hours/ns, 47.644 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.574 | 20.574 | 20.574 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23318 | 0.23318 | 0.23318 | 0.0 | 1.11 Other | | 0.05422 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276916 ave 276916 max 276916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276916 Ave neighs/atom = 138.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.188367067984, Press = -7.6139431770432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.0126 -8090.0126 -8163.1576 -8163.1576 283.07874 283.07874 23397.631 23397.631 -2069.3591 -2069.3591 17000 -8089.1276 -8089.1276 -8165.6123 -8165.6123 296.00359 296.00359 23389.763 23389.763 -1837.9779 -1837.9779 Loop time of 19.225 on 1 procs for 1000 steps with 2000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.015 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19288 | 0.19288 | 0.19288 | 0.0 | 1.00 Other | | 0.03392 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.038254204602, Press = -1.65416977085265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8089.1276 -8089.1276 -8165.6123 -8165.6123 296.00359 296.00359 23389.763 23389.763 -1837.9779 -1837.9779 18000 -8091.6761 -8091.6761 -8166.323 -8166.323 288.89101 288.89101 23352.85 23352.85 931.03873 931.03873 Loop time of 19.0985 on 1 procs for 1000 steps with 2000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.360 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098385 | 0.098385 | 0.098385 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25453 | 0.25453 | 0.25453 | 0.0 | 1.33 Other | | 0.03407 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277036 ave 277036 max 277036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277036 Ave neighs/atom = 138.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.054107580419, Press = -2.46330212160352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8091.6761 -8091.6761 -8166.323 -8166.323 288.89101 288.89101 23352.85 23352.85 931.03873 931.03873 19000 -8089.2243 -8089.2243 -8165.267 -8165.267 294.29313 294.29313 23355.199 23355.199 1116.8606 1116.8606 Loop time of 20.2107 on 1 procs for 1000 steps with 2000 atoms Performance: 4.275 ns/day, 5.614 hours/ns, 49.479 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.804 | 19.804 | 19.804 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13772 | 0.13772 | 0.13772 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25488 | 0.25488 | 0.25488 | 0.0 | 1.26 Other | | 0.01427 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277332 ave 277332 max 277332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277332 Ave neighs/atom = 138.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.933140881255, Press = -1.44942356652923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8089.2243 -8089.2243 -8165.267 -8165.267 294.29313 294.29313 23355.199 23355.199 1116.8606 1116.8606 20000 -8089.237 -8089.237 -8164.8865 -8164.8865 292.77149 292.77149 23332.041 23332.041 2006.0202 2006.0202 Loop time of 19.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.524 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28703 | 0.28703 | 0.28703 | 0.0 | 1.45 Other | | 0.01607 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.010523892334, Press = -2.94915938313611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8089.237 -8089.237 -8164.8865 -8164.8865 292.77149 292.77149 23332.041 23332.041 2006.0202 2006.0202 21000 -8090.3568 -8090.3568 -8166.6983 -8166.6983 295.44971 295.44971 23326.233 23326.233 2465.4611 2465.4611 Loop time of 19.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 4.385 ns/day, 5.473 hours/ns, 50.757 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.349 | 19.349 | 19.349 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1592 | 0.1592 | 0.1592 | 0.0 | 0.81 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17931 | 0.17931 | 0.17931 | 0.0 | 0.91 Other | | 0.01466 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277722 ave 277722 max 277722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277722 Ave neighs/atom = 138.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.077519229096, Press = -6.62154965761809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8090.3568 -8090.3568 -8166.6983 -8166.6983 295.44971 295.44971 23326.233 23326.233 2465.4611 2465.4611 22000 -8088.4447 -8088.4447 -8163.9351 -8163.9351 292.15566 292.15566 23376.961 23376.961 -740.11056 -740.11056 Loop time of 16.7045 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.864 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.335 | 16.335 | 16.335 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097191 | 0.097191 | 0.097191 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23576 | 0.23576 | 0.23576 | 0.0 | 1.41 Other | | 0.0367 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277698 ave 277698 max 277698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277698 Ave neighs/atom = 138.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.264182086002, Press = -6.49040610773841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8088.4447 -8088.4447 -8163.9351 -8163.9351 292.15566 292.15566 23376.961 23376.961 -740.11056 -740.11056 23000 -8084.0922 -8084.0922 -8162.3218 -8162.3218 302.75681 302.75681 23393.062 23393.062 -1650.872 -1650.872 Loop time of 17.5025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.135 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.042 | 17.042 | 17.042 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32686 | 0.32686 | 0.32686 | 0.0 | 1.87 Other | | 0.01472 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277392 ave 277392 max 277392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277392 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.340206202454, Press = -2.99767226342543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8084.0922 -8084.0922 -8162.3218 -8162.3218 302.75681 302.75681 23393.062 23393.062 -1650.872 -1650.872 24000 -8089.6133 -8089.6133 -8164.2092 -8164.2092 288.69389 288.69389 23372.399 23372.399 -209.24925 -209.24925 Loop time of 17.8028 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.945 hours/ns, 56.171 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059209 | 0.059209 | 0.059209 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1778 | 0.1778 | 0.1778 | 0.0 | 1.00 Other | | 0.03475 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277276 ave 277276 max 277276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277276 Ave neighs/atom = 138.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.488340450874, Press = -1.56674134216071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8089.6133 -8089.6133 -8164.2092 -8164.2092 288.69389 288.69389 23372.399 23372.399 -209.24925 -209.24925 25000 -8084.8385 -8084.8385 -8163.6671 -8163.6671 305.07451 305.07451 23362.972 23362.972 531.59129 531.59129 Loop time of 17.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.243 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.874 | 16.874 | 16.874 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080733 | 0.080733 | 0.080733 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20066 | 0.20066 | 0.20066 | 0.0 | 1.17 Other | | 0.01401 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622015630251, Press = -0.873671885931336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8084.8385 -8084.8385 -8163.6671 -8163.6671 305.07451 305.07451 23362.972 23362.972 531.59129 531.59129 26000 -8089.7226 -8089.7226 -8163.4521 -8163.4521 285.34057 285.34057 23352.608 23352.608 872.44404 872.44404 Loop time of 18.2288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.858 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.753 | 17.753 | 17.753 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13717 | 0.13717 | 0.13717 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28484 | 0.28484 | 0.28484 | 0.0 | 1.56 Other | | 0.05392 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277514 ave 277514 max 277514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277514 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.712076421175, Press = -1.86400628183685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8089.7226 -8089.7226 -8163.4521 -8163.4521 285.34057 285.34057 23352.608 23352.608 872.44404 872.44404 27000 -8085.0838 -8085.0838 -8164.2789 -8164.2789 306.49298 306.49298 23345.142 23345.142 1613.3467 1613.3467 Loop time of 17.7753 on 1 procs for 1000 steps with 2000 atoms Performance: 4.861 ns/day, 4.938 hours/ns, 56.258 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.34 | 17.34 | 17.34 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07743 | 0.07743 | 0.07743 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31359 | 0.31359 | 0.31359 | 0.0 | 1.76 Other | | 0.04419 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277592 ave 277592 max 277592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277592 Ave neighs/atom = 138.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878359509428, Press = -3.6407071560287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8085.0838 -8085.0838 -8164.2789 -8164.2789 306.49298 306.49298 23345.142 23345.142 1613.3467 1613.3467 28000 -8087.9286 -8087.9286 -8166.3415 -8166.3415 303.46623 303.46623 23354.444 23354.444 803.36007 803.36007 Loop time of 19.7583 on 1 procs for 1000 steps with 2000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.612 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076672 | 0.076672 | 0.076672 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47277 | 0.47277 | 0.47277 | 0.0 | 2.39 Other | | 0.07383 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277712 ave 277712 max 277712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277712 Ave neighs/atom = 138.856 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921360008314, Press = -5.06291863604575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8087.9286 -8087.9286 -8166.3415 -8166.3415 303.46623 303.46623 23354.444 23354.444 803.36007 803.36007 29000 -8093.9056 -8093.9056 -8167.4819 -8167.4819 284.74794 284.74794 23363.239 23363.239 -17.311726 -17.311726 Loop time of 20.213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.473 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085853 | 0.085853 | 0.085853 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29315 | 0.29315 | 0.29315 | 0.0 | 1.45 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277308 ave 277308 max 277308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277308 Ave neighs/atom = 138.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885745643507, Press = -5.7564462143205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8093.9056 -8093.9056 -8167.4819 -8167.4819 284.74794 284.74794 23363.239 23363.239 -17.311726 -17.311726 30000 -8087.6311 -8087.6311 -8164.0313 -8164.0313 295.67663 295.67663 23379.72 23379.72 -859.87066 -859.87066 Loop time of 20.0484 on 1 procs for 1000 steps with 2000 atoms Performance: 4.310 ns/day, 5.569 hours/ns, 49.879 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.616 | 19.616 | 19.616 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096666 | 0.096666 | 0.096666 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30254 | 0.30254 | 0.30254 | 0.0 | 1.51 Other | | 0.03334 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.840096983963, Press = -2.74028892018382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8087.6311 -8087.6311 -8164.0313 -8164.0313 295.67663 295.67663 23379.72 23379.72 -859.87066 -859.87066 31000 -8091.5606 -8091.5606 -8166.8017 -8166.8017 291.19074 291.19074 23376.84 23376.84 -951.16116 -951.16116 Loop time of 19.183 on 1 procs for 1000 steps with 2000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.130 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31496 | 0.31496 | 0.31496 | 0.0 | 1.64 Other | | 0.09415 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769960348415, Press = -2.10905310218041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8091.5606 -8091.5606 -8166.8017 -8166.8017 291.19074 291.19074 23376.84 23376.84 -951.16116 -951.16116 32000 -8086.9187 -8086.9187 -8162.7286 -8162.7286 293.39214 293.39214 23365.002 23365.002 300.11686 300.11686 Loop time of 19.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.869 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.996 | 18.996 | 18.996 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.69 Other | | 0.01345 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277158 ave 277158 max 277158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277158 Ave neighs/atom = 138.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.73447707668, Press = -2.03775039112836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8086.9187 -8086.9187 -8162.7286 -8162.7286 293.39214 293.39214 23365.002 23365.002 300.11686 300.11686 33000 -8091.7842 -8091.7842 -8166.8768 -8166.8768 290.61608 290.61608 23362.943 23362.943 -145.93534 -145.93534 Loop time of 19.2636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.911 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096767 | 0.096767 | 0.096767 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25252 | 0.25252 | 0.25252 | 0.0 | 1.31 Other | | 0.07405 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277680 ave 277680 max 277680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277680 Ave neighs/atom = 138.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.661680030788, Press = -2.2840211392511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8091.7842 -8091.7842 -8166.8768 -8166.8768 290.61608 290.61608 23362.943 23362.943 -145.93534 -145.93534 34000 -8085.81 -8085.81 -8162.4547 -8162.4547 296.62316 296.62316 23377.518 23377.518 -540.50945 -540.50945 Loop time of 18.8371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.587 ns/day, 5.233 hours/ns, 53.087 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23324 | 0.23324 | 0.23324 | 0.0 | 1.24 Other | | 0.01401 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.685403403461, Press = -1.18016306950027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8085.81 -8085.81 -8162.4547 -8162.4547 296.62316 296.62316 23377.518 23377.518 -540.50945 -540.50945 35000 -8090.38 -8090.38 -8165.3457 -8165.3457 290.125 290.125 23375.605 23375.605 -786.13943 -786.13943 Loop time of 17.8584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.996 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.455 | 17.455 | 17.455 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 1.54 Other | | 0.01392 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277174 ave 277174 max 277174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277174 Ave neighs/atom = 138.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.779562340984, Press = -1.13091865234194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8090.38 -8090.38 -8165.3457 -8165.3457 290.125 290.125 23375.605 23375.605 -786.13943 -786.13943 36000 -8088.9193 -8088.9193 -8165.0531 -8165.0531 294.6454 294.6454 23354.173 23354.173 735.57879 735.57879 Loop time of 17.8225 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.109 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.413 | 17.413 | 17.413 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076399 | 0.076399 | 0.076399 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2791 | 0.2791 | 0.2791 | 0.0 | 1.57 Other | | 0.05381 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277164 ave 277164 max 277164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277164 Ave neighs/atom = 138.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.825151157344, Press = -0.573879807841722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8088.9193 -8088.9193 -8165.0531 -8165.0531 294.6454 294.6454 23354.173 23354.173 735.57879 735.57879 37000 -8089.5417 -8089.5417 -8166.0612 -8166.0612 296.13815 296.13815 23335.264 23335.264 1900.0102 1900.0102 Loop time of 16.7874 on 1 procs for 1000 steps with 2000 atoms Performance: 5.147 ns/day, 4.663 hours/ns, 59.568 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096493 | 0.096493 | 0.096493 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 1.50 Other | | 0.01328 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852625527225, Press = -0.305825430093132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8089.5417 -8089.5417 -8166.0612 -8166.0612 296.13815 296.13815 23335.264 23335.264 1900.0102 1900.0102 38000 -8088.5684 -8088.5684 -8163.3061 -8163.3061 289.24277 289.24277 23297.682 23297.682 4702.1533 4702.1533 Loop time of 17.5143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.933 ns/day, 4.865 hours/ns, 57.096 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.091 | 17.091 | 17.091 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 1.33 Other | | 0.03353 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277642 ave 277642 max 277642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277642 Ave neighs/atom = 138.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.767674293809, Press = -2.20531087654499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8088.5684 -8088.5684 -8163.3061 -8163.3061 289.24277 289.24277 23297.682 23297.682 4702.1533 4702.1533 39000 -8091.2397 -8091.2397 -8167.0629 -8167.0629 293.44352 293.44352 23338.106 23338.106 1720.5129 1720.5129 Loop time of 18.0267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.473 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.571 | 17.571 | 17.571 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076828 | 0.076828 | 0.076828 | 0.0 | 0.43 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36495 | 0.36495 | 0.36495 | 0.0 | 2.02 Other | | 0.01373 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278390 ave 278390 max 278390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278390 Ave neighs/atom = 139.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.78518152497, Press = -2.83225791885882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8091.2397 -8091.2397 -8167.0629 -8167.0629 293.44352 293.44352 23338.106 23338.106 1720.5129 1720.5129 40000 -8089.0968 -8089.0968 -8163.7499 -8163.7499 288.91541 288.91541 23378.549 23378.549 -1036.1482 -1036.1482 Loop time of 18.1547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.082 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056637 | 0.056637 | 0.056637 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23353 | 0.23353 | 0.23353 | 0.0 | 1.29 Other | | 0.0541 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277454 ave 277454 max 277454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277454 Ave neighs/atom = 138.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.758048667355, Press = -2.8067922569671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8089.0968 -8089.0968 -8163.7499 -8163.7499 288.91541 288.91541 23378.549 23378.549 -1036.1482 -1036.1482 41000 -8089.6188 -8089.6188 -8163.7033 -8163.7033 286.71465 286.71465 23388.382 23388.382 -1402.3647 -1402.3647 Loop time of 17.3503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.980 ns/day, 4.820 hours/ns, 57.636 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.884 | 16.884 | 16.884 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27499 | 0.27499 | 0.27499 | 0.0 | 1.58 Other | | 0.0741 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277354 ave 277354 max 277354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277354 Ave neighs/atom = 138.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.688807671379, Press = -1.80948770434871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8089.6188 -8089.6188 -8163.7033 -8163.7033 286.71465 286.71465 23388.382 23388.382 -1402.3647 -1402.3647 42000 -8089.6472 -8089.6472 -8164.8692 -8164.8692 291.1167 291.1167 23374.563 23374.563 -883.19482 -883.19482 Loop time of 18.3325 on 1 procs for 1000 steps with 2000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.548 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.911 | 17.911 | 17.911 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15664 | 0.15664 | 0.15664 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 1.04 Other | | 0.07371 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277018 ave 277018 max 277018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277018 Ave neighs/atom = 138.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.687044185567, Press = -1.47745057210014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8089.6472 -8089.6472 -8164.8692 -8164.8692 291.1167 291.1167 23374.563 23374.563 -883.19482 -883.19482 43000 -8089.325 -8089.325 -8164.8606 -8164.8606 292.33027 292.33027 23382.277 23382.277 -1032.2423 -1032.2423 Loop time of 17.1301 on 1 procs for 1000 steps with 2000 atoms Performance: 5.044 ns/day, 4.758 hours/ns, 58.377 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.87 | 16.87 | 16.87 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075897 | 0.075897 | 0.075897 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.76 Other | | 0.05373 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277380 ave 277380 max 277380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277380 Ave neighs/atom = 138.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.668582866312, Press = -2.09296816765083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8089.325 -8089.325 -8164.8606 -8164.8606 292.33027 292.33027 23382.277 23382.277 -1032.2423 -1032.2423 44000 -8089.3812 -8089.3812 -8163.8396 -8163.8396 288.16146 288.16146 23395.26 23395.26 -2290.1005 -2290.1005 Loop time of 17.398 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.478 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.935 | 16.935 | 16.935 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14251 | 0.14251 | 0.14251 | 0.0 | 0.82 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2864 | 0.2864 | 0.2864 | 0.0 | 1.65 Other | | 0.03431 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277160 ave 277160 max 277160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277160 Ave neighs/atom = 138.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703032133837, Press = -1.53092348095361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8089.3812 -8089.3812 -8163.8396 -8163.8396 288.16146 288.16146 23395.26 23395.26 -2290.1005 -2290.1005 45000 -8086.4788 -8086.4788 -8162.8 -8162.8 295.37073 295.37073 23392.42 23392.42 -1745.0638 -1745.0638 Loop time of 16.8555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.126 ns/day, 4.682 hours/ns, 59.328 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076711 | 0.076711 | 0.076711 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 1.51 Other | | 0.05393 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277228 ave 277228 max 277228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277228 Ave neighs/atom = 138.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.729574542026, Press = -0.341998269498628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8086.4788 -8086.4788 -8162.8 -8162.8 295.37073 295.37073 23392.42 23392.42 -1745.0638 -1745.0638 46000 -8089.488 -8089.488 -8165.4105 -8165.4105 293.82786 293.82786 23382.289 23382.289 -1455.6964 -1455.6964 Loop time of 16.1525 on 1 procs for 1000 steps with 2000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.910 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.698 | 15.698 | 15.698 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096599 | 0.096599 | 0.096599 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34355 | 0.34355 | 0.34355 | 0.0 | 2.13 Other | | 0.01413 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810543496139, Press = 0.27244449931672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.488 -8089.488 -8165.4105 -8165.4105 293.82786 293.82786 23382.289 23382.289 -1455.6964 -1455.6964 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 Loop time of 16.8089 on 1 procs for 1000 steps with 2000 atoms Performance: 5.140 ns/day, 4.669 hours/ns, 59.492 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085866 | 0.085866 | 0.085866 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17356 | 0.17356 | 0.17356 | 0.0 | 1.03 Other | | 0.03357 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846617695075, Press = 1.42497415586806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 Loop time of 16.3147 on 1 procs for 1000 steps with 2000 atoms Performance: 5.296 ns/day, 4.532 hours/ns, 61.294 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076296 | 0.076296 | 0.076296 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 1.56 Other | | 0.01385 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277814 ave 277814 max 277814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277814 Ave neighs/atom = 138.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.917958940211, Press = -0.615338175628863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 Loop time of 15.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 5.670 ns/day, 4.233 hours/ns, 65.622 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076605 | 0.076605 | 0.076605 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32313 | 0.32313 | 0.32313 | 0.0 | 2.12 Other | | 0.05383 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277780 ave 277780 max 277780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277780 Ave neighs/atom = 138.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907818798303, Press = -1.47803546776467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 Loop time of 13.8647 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.126 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.48 | 13.48 | 13.48 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2735 | 0.2735 | 0.2735 | 0.0 | 1.97 Other | | 0.0537 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277614 ave 277614 max 277614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277614 Ave neighs/atom = 138.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913334116972, Press = -1.82179926944457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 Loop time of 13.5362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.876 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.134 | 13.134 | 13.134 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056245 | 0.056245 | 0.056245 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 2.01 Other | | 0.07352 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928396481687, Press = -2.43332599428658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 Loop time of 12.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.729 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056268 | 0.056268 | 0.056268 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30365 | 0.30365 | 0.30365 | 0.0 | 2.39 Other | | 0.01403 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920507158252, Press = -2.35721411726185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 Loop time of 14.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.804 ns/day, 4.135 hours/ns, 67.174 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.635 | 14.635 | 14.635 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076423 | 0.076423 | 0.076423 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14073 | 0.14073 | 0.14073 | 0.0 | 0.95 Other | | 0.03411 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276656 ave 276656 max 276656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276656 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918629135393, Press = -0.34743081013514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 Loop time of 14.0175 on 1 procs for 1000 steps with 2000 atoms Performance: 6.164 ns/day, 3.894 hours/ns, 71.339 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.682 | 13.682 | 13.682 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.86 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18159 | 0.18159 | 0.18159 | 0.0 | 1.30 Other | | 0.0338 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916230025341, Press = 0.182245545930771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 Loop time of 13.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.348 ns/day, 3.781 hours/ns, 73.469 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.328 | 13.328 | 13.328 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076895 | 0.076895 | 0.076895 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1924 | 0.1924 | 0.1924 | 0.0 | 1.41 Other | | 0.01381 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277136 ave 277136 max 277136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277136 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933155485413, Press = 0.239282408461157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 Loop time of 12.7127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.661 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.391 | 12.391 | 12.391 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095846 | 0.095846 | 0.095846 | 0.0 | 0.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.67 Other | | 0.0135 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924999169752, Press = 0.469836145342063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 Loop time of 12.6263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.843 ns/day, 3.507 hours/ns, 79.200 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076237 | 0.076237 | 0.076237 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17437 | 0.17437 | 0.17437 | 0.0 | 1.38 Other | | 0.03335 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948975060835, Press = -0.636464402200929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 Loop time of 12.7203 on 1 procs for 1000 steps with 2000 atoms Performance: 6.792 ns/day, 3.533 hours/ns, 78.614 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.518 | 12.518 | 12.518 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036229 | 0.036229 | 0.036229 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 1.20 Other | | 0.01376 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921128646298, Press = -1.13522723509624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 Loop time of 12.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.753 ns/day, 3.554 hours/ns, 78.158 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036231 | 0.036231 | 0.036231 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17258 | 0.17258 | 0.17258 | 0.0 | 1.35 Other | | 0.01415 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277444 ave 277444 max 277444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277444 Ave neighs/atom = 138.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.892864569945, Press = -1.17211105335803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 Loop time of 12.7574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.386 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.472 | 12.472 | 12.472 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13343 | 0.13343 | 0.13343 | 0.0 | 1.05 Other | | 0.07443 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277216 ave 277216 max 277216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277216 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885663530029, Press = -0.160137417693914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 Loop time of 12.6384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.124 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.416 | 12.416 | 12.416 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056037 | 0.056037 | 0.056037 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15217 | 0.15217 | 0.15217 | 0.0 | 1.20 Other | | 0.01374 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277000 ave 277000 max 277000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277000 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931402863339, Press = 1.05016330276694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 Loop time of 12.2377 on 1 procs for 1000 steps with 2000 atoms Performance: 7.060 ns/day, 3.399 hours/ns, 81.715 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076052 | 0.076052 | 0.076052 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17192 | 0.17192 | 0.17192 | 0.0 | 1.40 Other | | 0.01375 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941826162471, Press = 1.06883839970674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 Loop time of 12.5801 on 1 procs for 1000 steps with 2000 atoms Performance: 6.868 ns/day, 3.494 hours/ns, 79.490 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076024 | 0.076024 | 0.076024 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.89 Other | | 0.03384 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277980 ave 277980 max 277980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277980 Ave neighs/atom = 138.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.929042666447, Press = -0.644950875818469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 Loop time of 12.1468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.326 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18827 | 0.18827 | 0.18827 | 0.0 | 1.55 Other | | 0.01356 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277412 ave 277412 max 277412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277412 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888083385792, Press = -0.918956120095489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 Loop time of 10.156 on 1 procs for 1000 steps with 2000 atoms Performance: 8.507 ns/day, 2.821 hours/ns, 98.464 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9766 | 9.9766 | 9.9766 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056354 | 0.056354 | 0.056354 | 0.0 | 0.55 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 1.07 Other | | 0.01391 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277482 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 138.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.896526694788, Press = -1.34829431982992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 Loop time of 10.8624 on 1 procs for 1000 steps with 2000 atoms Performance: 7.954 ns/day, 3.017 hours/ns, 92.061 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13047 | 0.13047 | 0.13047 | 0.0 | 1.20 Other | | 0.05407 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277314 ave 277314 max 277314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277314 Ave neighs/atom = 138.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846413591018, Press = -1.91482419883148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 Loop time of 12.7142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.652 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096555 | 0.096555 | 0.096555 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 1.35 Other | | 0.01389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277008 ave 277008 max 277008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277008 Ave neighs/atom = 138.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854999826647, Press = -0.350672777840875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 Loop time of 12.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.297 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09767 | 0.09767 | 0.09767 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21429 | 0.21429 | 0.21429 | 0.0 | 1.78 Other | | 0.03447 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276416 ave 276416 max 276416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276416 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836649095628, Press = -0.252781134373286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 Loop time of 14.2614 on 1 procs for 1000 steps with 2000 atoms Performance: 6.058 ns/day, 3.962 hours/ns, 70.119 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22991 | 0.22991 | 0.22991 | 0.0 | 1.61 Other | | 0.03376 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8155311547, Press = -0.0404376640962043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 Loop time of 12.8673 on 1 procs for 1000 steps with 2000 atoms Performance: 6.715 ns/day, 3.574 hours/ns, 77.716 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056028 | 0.056028 | 0.056028 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22425 | 0.22425 | 0.22425 | 0.0 | 1.74 Other | | 0.01325 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277560 ave 277560 max 277560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277560 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831007812163, Press = 0.196179554342901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 Loop time of 12.3039 on 1 procs for 1000 steps with 2000 atoms Performance: 7.022 ns/day, 3.418 hours/ns, 81.275 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035231 | 0.035231 | 0.035231 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25783 | 0.25783 | 0.25783 | 0.0 | 2.10 Other | | 0.03314 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841401186345, Press = 0.23279218401909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 Loop time of 12.3867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.731 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075278 | 0.075278 | 0.075278 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17864 | 0.17864 | 0.17864 | 0.0 | 1.44 Other | | 0.01328 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277376 ave 277376 max 277376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277376 Ave neighs/atom = 138.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899044093785, Press = 0.356317705865047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 Loop time of 12.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.003 ns/day, 3.427 hours/ns, 81.056 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054988 | 0.054988 | 0.054988 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2084 | 0.2084 | 0.2084 | 0.0 | 1.69 Other | | 0.01296 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904237874159, Press = -0.208657244533267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 Loop time of 12.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 6.958 ns/day, 3.449 hours/ns, 80.538 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075302 | 0.075302 | 0.075302 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.88 Other | | 0.01344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87872506865, Press = -0.654958909913122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 Loop time of 12.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.053 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.68 Other | | 0.01302 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277208 ave 277208 max 277208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277208 Ave neighs/atom = 138.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869320054144, Press = -1.10336692637051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 Loop time of 11.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 7.399 ns/day, 3.244 hours/ns, 85.634 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.401 | 11.401 | 11.401 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094519 | 0.094519 | 0.094519 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 1.45 Other | | 0.01319 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277574 ave 277574 max 277574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277574 Ave neighs/atom = 138.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856474937672, Press = -1.78308969624017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 Loop time of 9.68154 on 1 procs for 1000 steps with 2000 atoms Performance: 8.924 ns/day, 2.689 hours/ns, 103.289 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3802 | 9.3802 | 9.3802 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034795 | 0.034795 | 0.034795 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21203 | 0.21203 | 0.21203 | 0.0 | 2.19 Other | | 0.05448 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.850776879293, Press = -1.41510322668613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 Loop time of 10.9161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.915 ns/day, 3.032 hours/ns, 91.608 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.698 | 10.698 | 10.698 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074835 | 0.074835 | 0.074835 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13072 | 0.13072 | 0.13072 | 0.0 | 1.20 Other | | 0.01277 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276856 ave 276856 max 276856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276856 Ave neighs/atom = 138.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818703892319, Press = -0.346078325218966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 Loop time of 9.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.580 ns/day, 2.505 hours/ns, 110.876 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8818 | 8.8818 | 8.8818 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034846 | 0.034846 | 0.034846 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.08927 | 0.08927 | 0.08927 | 0.0 | 0.99 Other | | 0.01316 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807143264522, Press = 0.236817353747549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 Loop time of 11.345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.145 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075007 | 0.075007 | 0.075007 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17052 | 0.17052 | 0.17052 | 0.0 | 1.50 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277200 ave 277200 max 277200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277200 Ave neighs/atom = 138.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.799708030785, Press = -0.0249213957849307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 Loop time of 10.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.204 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094761 | 0.094761 | 0.094761 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.98 Other | | 0.05308 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.778885830875, Press = -0.1343091113331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 Loop time of 8.72725 on 1 procs for 1000 steps with 2000 atoms Performance: 9.900 ns/day, 2.424 hours/ns, 114.584 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5273 | 8.5273 | 8.5273 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 1.74 Other | | 0.01302 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.769780564237, Press = -0.368462744563623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 Loop time of 8.9893 on 1 procs for 1000 steps with 2000 atoms Performance: 9.611 ns/day, 2.497 hours/ns, 111.243 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7917 | 8.7917 | 8.7917 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055119 | 0.055119 | 0.055119 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 1.44 Other | | 0.01328 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.773661837232, Press = -0.62163894543966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 Loop time of 10.2379 on 1 procs for 1000 steps with 2000 atoms Performance: 8.439 ns/day, 2.844 hours/ns, 97.676 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8683 | 9.8683 | 9.8683 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 1.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22128 | 0.22128 | 0.22128 | 0.0 | 2.16 Other | | 0.01309 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277202 ave 277202 max 277202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277202 Ave neighs/atom = 138.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.798401388414, Press = -0.66099529742178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 Loop time of 10.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 8.234 ns/day, 2.915 hours/ns, 95.301 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054599 | 0.054599 | 0.054599 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 1.42 Other | | 0.03334 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277434 ave 277434 max 277434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277434 Ave neighs/atom = 138.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807929236059, Press = -0.677894297593296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 Loop time of 8.70671 on 1 procs for 1000 steps with 2000 atoms Performance: 9.923 ns/day, 2.419 hours/ns, 114.854 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5293 | 8.5293 | 8.5293 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088548 | 0.088548 | 0.088548 | 0.0 | 1.02 Other | | 0.03327 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843169559035, Press = -0.831097203992483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 Loop time of 8.27853 on 1 procs for 1000 steps with 2000 atoms Performance: 10.437 ns/day, 2.300 hours/ns, 120.794 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1422 | 8.1422 | 8.1422 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088627 | 0.088627 | 0.088627 | 0.0 | 1.07 Other | | 0.0132 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276818 ave 276818 max 276818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276818 Ave neighs/atom = 138.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8557256085, Press = -0.605242328938257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 Loop time of 9.27863 on 1 procs for 1000 steps with 2000 atoms Performance: 9.312 ns/day, 2.577 hours/ns, 107.775 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1006 | 9.1006 | 9.1006 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055033 | 0.055033 | 0.055033 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10951 | 0.10951 | 0.10951 | 0.0 | 1.18 Other | | 0.01349 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891273018122, Press = -0.156503637210774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 Loop time of 9.45966 on 1 procs for 1000 steps with 2000 atoms Performance: 9.134 ns/day, 2.628 hours/ns, 105.712 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2341 | 9.2341 | 9.2341 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063897 | 0.063897 | 0.063897 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 1.57 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276870 ave 276870 max 276870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276870 Ave neighs/atom = 138.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887625251675, Press = 0.143500147548358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 Loop time of 9.32538 on 1 procs for 1000 steps with 2000 atoms Performance: 9.265 ns/day, 2.590 hours/ns, 107.234 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1074 | 9.1074 | 9.1074 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13063 | 0.13063 | 0.13063 | 0.0 | 1.40 Other | | 0.01285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277148 ave 277148 max 277148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277148 Ave neighs/atom = 138.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897809746784, Press = -0.231728138700632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 Loop time of 9.8703 on 1 procs for 1000 steps with 2000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.314 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5848 | 9.5848 | 9.5848 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094644 | 0.094644 | 0.094644 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17782 | 0.17782 | 0.17782 | 0.0 | 1.80 Other | | 0.013 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277340 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906206671466, Press = -0.255582680324537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 Loop time of 11.7457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.137 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16787 | 0.16787 | 0.16787 | 0.0 | 1.43 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943101442194, Press = -0.271328165679327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 Loop time of 9.24184 on 1 procs for 1000 steps with 2000 atoms Performance: 9.349 ns/day, 2.567 hours/ns, 108.204 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0677 | 9.0677 | 9.0677 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033849 | 0.033849 | 0.033849 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12748 | 0.12748 | 0.12748 | 0.0 | 1.38 Other | | 0.01275 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942916522407, Press = -0.648415964257337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 Loop time of 11.2475 on 1 procs for 1000 steps with 2000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.909 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094242 | 0.094242 | 0.094242 | 0.0 | 0.84 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 1.13 Other | | 0.03274 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940381991351, Press = -1.19767176862337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 Loop time of 12.1897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.088 ns/day, 3.386 hours/ns, 82.037 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074662 | 0.074662 | 0.074662 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.39 Other | | 0.01325 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277776 ave 277776 max 277776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277776 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927157466463, Press = -1.12000422781795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 Loop time of 11.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.231 ns/day, 3.319 hours/ns, 83.690 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055175 | 0.055175 | 0.055175 | 0.0 | 0.46 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 1.24 Other | | 0.03306 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924700939751, Press = -0.958717795153931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 Loop time of 10.7097 on 1 procs for 1000 steps with 2000 atoms Performance: 8.067 ns/day, 2.975 hours/ns, 93.374 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094385 | 0.094385 | 0.094385 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25828 | 0.25828 | 0.25828 | 0.0 | 2.41 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934757359506, Press = -0.594949085887398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 Loop time of 12.0938 on 1 procs for 1000 steps with 2000 atoms Performance: 7.144 ns/day, 3.359 hours/ns, 82.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 1.07 Other | | 0.01289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277054 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96370809057, Press = -0.448598167470599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 Loop time of 11.1888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.375 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.923 | 10.923 | 10.923 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084503 | 0.084503 | 0.084503 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 1.32 Other | | 0.03304 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.980579837203, Press = -0.551237471519673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 Loop time of 9.95942 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.407 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7325 | 9.7325 | 9.7325 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035376 | 0.035376 | 0.035376 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17749 | 0.17749 | 0.17749 | 0.0 | 1.78 Other | | 0.01406 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277542 ave 277542 max 277542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277542 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972941238432, Press = -0.406071772857532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 Loop time of 10.6267 on 1 procs for 1000 steps with 2000 atoms Performance: 8.130 ns/day, 2.952 hours/ns, 94.103 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 1.58 Other | | 0.03301 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.996986777232, Press = -0.485486906556642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 Loop time of 11.0873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.193 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054395 | 0.054395 | 0.054395 | 0.0 | 0.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.14625 | 0.14625 | 0.14625 | 0.0 | 1.32 Other | | 0.01249 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.00597138826, Press = -0.620707113862797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 Loop time of 10.3283 on 1 procs for 1000 steps with 2000 atoms Performance: 8.365 ns/day, 2.869 hours/ns, 96.821 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053575 | 0.053575 | 0.053575 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12663 | 0.12663 | 0.12663 | 0.0 | 1.23 Other | | 0.01274 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277504 ave 277504 max 277504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277504 Ave neighs/atom = 138.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.026581101663, Press = -1.26584545045766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 Loop time of 9.13257 on 1 procs for 1000 steps with 2000 atoms Performance: 9.461 ns/day, 2.537 hours/ns, 109.498 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9586 | 8.9586 | 8.9586 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034342 | 0.034342 | 0.034342 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 1.39 Other | | 0.01275 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.044790365681, Press = -1.37880035671479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 Loop time of 10.4655 on 1 procs for 1000 steps with 2000 atoms Performance: 8.256 ns/day, 2.907 hours/ns, 95.552 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07386 | 0.07386 | 0.07386 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.22 Other | | 0.03274 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.064393649919, Press = -0.903858813938328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 Loop time of 10.1223 on 1 procs for 1000 steps with 2000 atoms Performance: 8.536 ns/day, 2.812 hours/ns, 98.791 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8059 | 9.8059 | 9.8059 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1684 | 0.1684 | 0.1684 | 0.0 | 1.66 Other | | 0.01305 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073012798201, Press = -0.599209924627585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 Loop time of 7.69 on 1 procs for 1000 steps with 2000 atoms Performance: 11.235 ns/day, 2.136 hours/ns, 130.039 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5157 | 7.5157 | 7.5157 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05484 | 0.05484 | 0.05484 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10675 | 0.10675 | 0.10675 | 0.0 | 1.39 Other | | 0.01273 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277078 ave 277078 max 277078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277078 Ave neighs/atom = 138.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.069462580542, Press = -0.232255720220347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 108000 -8087.4759 -8087.4759 -8163.1755 -8163.1755 292.96516 292.96516 23372.422 23372.422 -422.42503 -422.42503 Loop time of 9.57156 on 1 procs for 1000 steps with 2000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.476 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3348 | 9.3348 | 9.3348 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 1.76 Other | | 0.03309 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF 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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23365.1397388218 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0