# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000445127 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.23 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -169.35773 -169.35773 -320.89028 -320.89028 293.15 293.15 146059.08 146059.08 1108.1444 1108.1444 1000 -30.944057 -30.944057 -171.53402 -171.53402 271.98082 271.98082 204121.29 204121.29 1904.9057 1904.9057 Loop time of 27.6146 on 1 procs for 1000 steps with 4000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.213 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.306 | 26.306 | 26.306 | 0.0 | 95.26 Neigh | 0.69392 | 0.69392 | 0.69392 | 0.0 | 2.51 Comm | 0.19071 | 0.19071 | 0.19071 | 0.0 | 0.69 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3652 | 0.3652 | 0.3652 | 0.0 | 1.32 Other | | 0.05893 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6514 ave 6514 max 6514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472908 ave 472908 max 472908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472908 Ave neighs/atom = 118.227 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30.944057 -30.944057 -171.53402 -171.53402 271.98082 271.98082 204121.29 204121.29 1904.9057 1904.9057 2000 21.399411 21.399411 -128.13873 -128.13873 289.29167 289.29167 271415.85 271415.85 912.82337 912.82337 Loop time of 21.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.166 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.239 | 20.239 | 20.239 | 0.0 | 93.43 Neigh | 0.78345 | 0.78345 | 0.78345 | 0.0 | 3.62 Comm | 0.19439 | 0.19439 | 0.19439 | 0.0 | 0.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42588 | 0.42588 | 0.42588 | 0.0 | 1.97 Other | | 0.01831 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348074 ave 348074 max 348074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348074 Ave neighs/atom = 87.0185 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 21.399411 21.399411 -128.13873 -128.13873 289.29167 289.29167 271415.85 271415.85 912.82337 912.82337 3000 48.844549 48.844549 -103.95376 -103.95376 295.59868 295.59868 335522.14 335522.14 592.84291 592.84291 Loop time of 16.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.676 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.265 | 15.265 | 15.265 | 0.0 | 94.15 Neigh | 0.46628 | 0.46628 | 0.46628 | 0.0 | 2.88 Comm | 0.099552 | 0.099552 | 0.099552 | 0.0 | 0.61 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34515 | 0.34515 | 0.34515 | 0.0 | 2.13 Other | | 0.03772 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282886 ave 282886 max 282886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282886 Ave neighs/atom = 70.7215 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 48.844549 48.844549 -103.95376 -103.95376 295.59868 295.59868 335522.14 335522.14 592.84291 592.84291 4000 66.691154 66.691154 -85.627674 -85.627674 294.6711 294.6711 406999.67 406999.67 437.68471 437.68471 Loop time of 14.6859 on 1 procs for 1000 steps with 4000 atoms Performance: 5.883 ns/day, 4.079 hours/ns, 68.093 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 93.04 Neigh | 0.45401 | 0.45401 | 0.45401 | 0.0 | 3.09 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.73 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44401 | 0.44401 | 0.44401 | 0.0 | 3.02 Other | | 0.01733 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914 ave 4914 max 4914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231426 ave 231426 max 231426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231426 Ave neighs/atom = 57.8565 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 66.691154 66.691154 -85.627674 -85.627674 294.6711 294.6711 406999.67 406999.67 437.68471 437.68471 5000 79.726647 79.726647 -71.800457 -71.800457 293.13946 293.13946 487566.59 487566.59 330.18271 330.18271 Loop time of 12.0905 on 1 procs for 1000 steps with 4000 atoms Performance: 7.146 ns/day, 3.358 hours/ns, 82.709 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 93.07 Neigh | 0.37347 | 0.37347 | 0.37347 | 0.0 | 3.09 Comm | 0.094203 | 0.094203 | 0.094203 | 0.0 | 0.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31257 | 0.31257 | 0.31257 | 0.0 | 2.59 Other | | 0.05726 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4610 ave 4610 max 4610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194600 ave 194600 max 194600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194600 Ave neighs/atom = 48.65 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.815394150535, Press = 342.344138845876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 79.726647 79.726647 -71.800457 -71.800457 293.13946 293.13946 487566.59 487566.59 330.18271 330.18271 6000 90.732361 90.732361 -60.867836 -60.867836 293.28086 293.28086 579750.51 579750.51 276.03992 276.03992 Loop time of 11.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.221 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 92.45 Neigh | 0.38918 | 0.38918 | 0.38918 | 0.0 | 3.51 Comm | 0.09266 | 0.09266 | 0.09266 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31803 | 0.31803 | 0.31803 | 0.0 | 2.87 Other | | 0.03735 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163514 ave 163514 max 163514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163514 Ave neighs/atom = 40.8785 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024081515078, Press = 301.593079525136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 90.732361 90.732361 -60.867836 -60.867836 293.28086 293.28086 579750.51 579750.51 276.03992 276.03992 7000 98.284222 98.284222 -52.139798 -52.139798 291.00547 291.00547 688302.32 688302.32 213.21688 213.21688 Loop time of 9.93774 on 1 procs for 1000 steps with 4000 atoms Performance: 8.694 ns/day, 2.760 hours/ns, 100.626 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9053 | 8.9053 | 8.9053 | 0.0 | 89.61 Neigh | 0.35378 | 0.35378 | 0.35378 | 0.0 | 3.56 Comm | 0.05034 | 0.05034 | 0.05034 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.52132 | 0.52132 | 0.52132 | 0.0 | 5.25 Other | | 0.107 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3938 ave 3938 max 3938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137564 ave 137564 max 137564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137564 Ave neighs/atom = 34.391 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.295504885604, Press = 276.639863636851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 98.284222 98.284222 -52.139798 -52.139798 291.00547 291.00547 688302.32 688302.32 213.21688 213.21688 8000 106.15614 106.15614 -43.730187 -43.730187 289.96526 289.96526 814547.39 814547.39 192.16523 192.16523 Loop time of 8.10628 on 1 procs for 1000 steps with 4000 atoms Performance: 10.658 ns/day, 2.252 hours/ns, 123.361 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0394 | 7.0394 | 7.0394 | 0.0 | 86.84 Neigh | 0.34492 | 0.34492 | 0.34492 | 0.0 | 4.25 Comm | 0.068353 | 0.068353 | 0.068353 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5571 | 0.5571 | 0.5571 | 0.0 | 6.87 Other | | 0.09645 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3706 ave 3706 max 3706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116732 ave 116732 max 116732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116732 Ave neighs/atom = 29.183 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.045767999772, Press = 253.912290231763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 106.15614 106.15614 -43.730187 -43.730187 289.96526 289.96526 814547.39 814547.39 192.16523 192.16523 9000 113.66142 113.66142 -37.412367 -37.412367 292.26249 292.26249 963000.64 963000.64 154.78438 154.78438 Loop time of 7.20901 on 1 procs for 1000 steps with 4000 atoms Performance: 11.985 ns/day, 2.003 hours/ns, 138.715 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3094 | 6.3094 | 6.3094 | 0.0 | 87.52 Neigh | 0.33806 | 0.33806 | 0.33806 | 0.0 | 4.69 Comm | 0.066993 | 0.066993 | 0.066993 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47807 | 0.47807 | 0.47807 | 0.0 | 6.63 Other | | 0.01641 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99790 ave 99790 max 99790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99790 Ave neighs/atom = 24.9475 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.093719292389, Press = 234.433615169589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 113.66142 113.66142 -37.412367 -37.412367 292.26249 292.26249 963000.64 963000.64 154.78438 154.78438 10000 119.6708 119.6708 -31.326717 -31.326717 292.11493 292.11493 1137307.1 1137307.1 136.42284 136.42284 Loop time of 6.18142 on 1 procs for 1000 steps with 4000 atoms Performance: 13.977 ns/day, 1.717 hours/ns, 161.775 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2533 | 5.2533 | 5.2533 | 0.0 | 84.98 Neigh | 0.19879 | 0.19879 | 0.19879 | 0.0 | 3.22 Comm | 0.085965 | 0.085965 | 0.085965 | 0.0 | 1.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5873 | 0.5873 | 0.5873 | 0.0 | 9.50 Other | | 0.05607 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83858 ave 83858 max 83858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83858 Ave neighs/atom = 20.9645 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114094206068, Press = 217.272637233653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 119.6708 119.6708 -31.326717 -31.326717 292.11493 292.11493 1137307.1 1137307.1 136.42284 136.42284 11000 123.57479 123.57479 -26.876244 -26.876244 291.05774 291.05774 1342823.3 1342823.3 112.78136 112.78136 Loop time of 4.93621 on 1 procs for 1000 steps with 4000 atoms Performance: 17.503 ns/day, 1.371 hours/ns, 202.585 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3473 | 4.3473 | 4.3473 | 0.0 | 88.07 Neigh | 0.20457 | 0.20457 | 0.20457 | 0.0 | 4.14 Comm | 0.024182 | 0.024182 | 0.024182 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34445 | 0.34445 | 0.34445 | 0.0 | 6.98 Other | | 0.0157 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 17.7785 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.088579001926, Press = 202.140596320209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 123.57479 123.57479 -26.876244 -26.876244 291.05774 291.05774 1342823.3 1342823.3 112.78136 112.78136 12000 127.41682 127.41682 -23.119428 -23.119428 291.22257 291.22257 1581859.6 1581859.6 97.056308 97.056308 Loop time of 4.22998 on 1 procs for 1000 steps with 4000 atoms Performance: 20.426 ns/day, 1.175 hours/ns, 236.408 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4689 | 3.4689 | 3.4689 | 0.0 | 82.01 Neigh | 0.20136 | 0.20136 | 0.20136 | 0.0 | 4.76 Comm | 0.042526 | 0.042526 | 0.042526 | 0.0 | 1.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46198 | 0.46198 | 0.46198 | 0.0 | 10.92 Other | | 0.0552 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2824 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60014 ave 60014 max 60014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60014 Ave neighs/atom = 15.0035 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003642990443, Press = 188.369852463866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.41682 127.41682 -23.119428 -23.119428 291.22257 291.22257 1581859.6 1581859.6 97.056308 97.056308 13000 131.43778 131.43778 -19.81993 -19.81993 292.6183 292.6183 1864928.3 1864928.3 81.664404 81.664404 Loop time of 4.05289 on 1 procs for 1000 steps with 4000 atoms Performance: 21.318 ns/day, 1.126 hours/ns, 246.737 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3512 | 3.3512 | 3.3512 | 0.0 | 82.69 Neigh | 0.15877 | 0.15877 | 0.15877 | 0.0 | 3.92 Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46615 | 0.46615 | 0.46615 | 0.0 | 11.50 Other | | 0.03527 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2635 ave 2635 max 2635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51182 ave 51182 max 51182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51182 Ave neighs/atom = 12.7955 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018865356467, Press = 176.204303522118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 131.43778 131.43778 -19.81993 -19.81993 292.6183 292.6183 1864928.3 1864928.3 81.664404 81.664404 14000 133.65323 133.65323 -17.20248 -17.20248 291.8406 291.8406 2194581.8 2194581.8 69.862396 69.862396 Loop time of 3.67307 on 1 procs for 1000 steps with 4000 atoms Performance: 23.523 ns/day, 1.020 hours/ns, 272.252 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8998 | 2.8998 | 2.8998 | 0.0 | 78.95 Neigh | 0.20544 | 0.20544 | 0.20544 | 0.0 | 5.59 Comm | 0.059814 | 0.059814 | 0.059814 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47335 | 0.47335 | 0.47335 | 0.0 | 12.89 Other | | 0.03469 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 11.1365 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878126174526, Press = 165.123957881494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 133.65323 133.65323 -17.20248 -17.20248 291.8406 291.8406 2194581.8 2194581.8 69.862396 69.862396 15000 136.65121 136.65121 -14.324444 -14.324444 292.07264 292.07264 2587577 2587577 61.045791 61.045791 Loop time of 3.68714 on 1 procs for 1000 steps with 4000 atoms Performance: 23.433 ns/day, 1.024 hours/ns, 271.213 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9248 | 2.9248 | 2.9248 | 0.0 | 79.32 Neigh | 0.2247 | 0.2247 | 0.2247 | 0.0 | 6.09 Comm | 0.079236 | 0.079236 | 0.079236 | 0.0 | 2.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40358 | 0.40358 | 0.40358 | 0.0 | 10.95 Other | | 0.0548 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37452 ave 37452 max 37452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37452 Ave neighs/atom = 9.363 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736127407012, Press = 155.282698260924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 136.65121 136.65121 -14.324444 -14.324444 292.07264 292.07264 2587577 2587577 61.045791 61.045791 16000 139.53187 139.53187 -11.383627 -11.383627 291.95627 291.95627 3049302.8 3049302.8 52.476417 52.476417 Loop time of 2.98707 on 1 procs for 1000 steps with 4000 atoms Performance: 28.925 ns/day, 0.830 hours/ns, 334.776 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.251 | 2.251 | 2.251 | 0.0 | 75.36 Neigh | 0.14659 | 0.14659 | 0.14659 | 0.0 | 4.91 Comm | 0.027956 | 0.027956 | 0.027956 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46685 | 0.46685 | 0.46685 | 0.0 | 15.63 Other | | 0.09463 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31476 ave 31476 max 31476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31476 Ave neighs/atom = 7.869 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63754456803, Press = 146.318604513951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 139.53187 139.53187 -11.383627 -11.383627 291.95627 291.95627 3049302.8 3049302.8 52.476417 52.476417 17000 140.24333 140.24333 -10.785893 -10.785893 292.17628 292.17628 3594650.4 3594650.4 43.171284 43.171284 Loop time of 3.16619 on 1 procs for 1000 steps with 4000 atoms Performance: 27.288 ns/day, 0.879 hours/ns, 315.837 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5721 | 2.5721 | 2.5721 | 0.0 | 81.24 Neigh | 0.15185 | 0.15185 | 0.15185 | 0.0 | 4.80 Comm | 0.037035 | 0.037035 | 0.037035 | 0.0 | 1.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35137 | 0.35137 | 0.35137 | 0.0 | 11.10 Other | | 0.0538 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26558 ave 26558 max 26558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26558 Ave neighs/atom = 6.6395 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.587684112191, Press = 138.169380156529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 140.24333 140.24333 -10.785893 -10.785893 292.17628 292.17628 3594650.4 3594650.4 43.171284 43.171284 18000 142.49159 142.49159 -8.7091295 -8.7091295 292.50805 292.50805 4232701.4 4232701.4 37.882771 37.882771 Loop time of 2.84925 on 1 procs for 1000 steps with 4000 atoms Performance: 30.324 ns/day, 0.791 hours/ns, 350.970 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.092 | 2.092 | 2.092 | 0.0 | 73.42 Neigh | 0.18292 | 0.18292 | 0.18292 | 0.0 | 6.42 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50332 | 0.50332 | 0.50332 | 0.0 | 17.67 Other | | 0.0544 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1881 ave 1881 max 1881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 5.621 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.489894944568, Press = 130.701680668619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.49159 142.49159 -8.7091295 -8.7091295 292.50805 292.50805 4232701.4 4232701.4 37.882771 37.882771 19000 142.28537 142.28537 -8.0378219 -8.0378219 290.81042 290.81042 4982285.8 4982285.8 31.093359 31.093359 Loop time of 2.24838 on 1 procs for 1000 steps with 4000 atoms Performance: 38.428 ns/day, 0.625 hours/ns, 444.765 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6539 | 1.6539 | 1.6539 | 0.0 | 73.56 Neigh | 0.14703 | 0.14703 | 0.14703 | 0.0 | 6.54 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41692 | 0.41692 | 0.41692 | 0.0 | 18.54 Other | | 0.01439 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1835 ave 1835 max 1835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19418 ave 19418 max 19418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19418 Ave neighs/atom = 4.8545 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.448340185487, Press = 123.862219083159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 142.28537 142.28537 -8.0378219 -8.0378219 290.81042 290.81042 4982285.8 4982285.8 31.093359 31.093359 20000 145.02874 145.02874 -6.5807398 -6.5807398 293.29882 293.29882 5866254.2 5866254.2 27.522681 27.522681 Loop time of 2.2362 on 1 procs for 1000 steps with 4000 atoms Performance: 38.637 ns/day, 0.621 hours/ns, 447.187 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6485 | 1.6485 | 1.6485 | 0.0 | 73.72 Neigh | 0.057089 | 0.057089 | 0.057089 | 0.0 | 2.55 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 1.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44485 | 0.44485 | 0.44485 | 0.0 | 19.89 Other | | 0.05488 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16540 Ave neighs/atom = 4.135 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.43339719307, Press = 117.606728596631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 145.02874 145.02874 -6.5807398 -6.5807398 293.29882 293.29882 5866254.2 5866254.2 27.522681 27.522681 21000 149.04024 149.04024 -5.4067863 -5.4067863 298.78824 298.78824 6911034.4 6911034.4 23.605809 23.605809 Loop time of 1.94798 on 1 procs for 1000 steps with 4000 atoms Performance: 44.354 ns/day, 0.541 hours/ns, 513.353 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 69.73 Neigh | 0.10913 | 0.10913 | 0.10913 | 0.0 | 5.60 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42267 | 0.42267 | 0.42267 | 0.0 | 21.70 Other | | 0.04295 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1631 ave 1631 max 1631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13818 ave 13818 max 13818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13818 Ave neighs/atom = 3.4545 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.505259080772, Press = 111.869021981434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 149.04024 149.04024 -5.4067863 -5.4067863 298.78824 298.78824 6911034.4 6911034.4 23.605809 23.605809 22000 149.89673 149.89673 -4.3477044 -4.3477044 298.39633 298.39633 8136934.8 8136934.8 19.954183 19.954183 Loop time of 2.14284 on 1 procs for 1000 steps with 4000 atoms Performance: 40.320 ns/day, 0.595 hours/ns, 466.671 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6349 | 1.6349 | 1.6349 | 0.0 | 76.29 Neigh | 0.093091 | 0.093091 | 0.093091 | 0.0 | 4.34 Comm | 0.044316 | 0.044316 | 0.044316 | 0.0 | 2.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33755 | 0.33755 | 0.33755 | 0.0 | 15.75 Other | | 0.03299 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11734 Ave neighs/atom = 2.9335 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.57006310394, Press = 106.578520472219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 149.89673 149.89673 -4.3477044 -4.3477044 298.39633 298.39633 8136934.8 8136934.8 19.954183 19.954183 23000 148.23929 148.23929 -3.797773 -3.797773 294.12601 294.12601 9572909.5 9572909.5 16.794033 16.794033 Loop time of 1.95534 on 1 procs for 1000 steps with 4000 atoms Performance: 44.187 ns/day, 0.543 hours/ns, 511.421 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2686 | 1.2686 | 1.2686 | 0.0 | 64.88 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 5.28 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 2.76 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43571 | 0.43571 | 0.43571 | 0.0 | 22.28 Other | | 0.09374 | | | 4.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10004 ave 10004 max 10004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10004 Ave neighs/atom = 2.501 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.584494430872, Press = 101.690810166493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 148.23929 148.23929 -3.797773 -3.797773 294.12601 294.12601 9572909.5 9572909.5 16.794033 16.794033 24000 146.41751 146.41751 -3.0974515 -3.0974515 289.24682 289.24682 11254152 11254152 14.326332 14.326332 Loop time of 1.83297 on 1 procs for 1000 steps with 4000 atoms Performance: 47.137 ns/day, 0.509 hours/ns, 545.563 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 62.84 Neigh | 0.14225 | 0.14225 | 0.14225 | 0.0 | 7.76 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41254 | 0.41254 | 0.41254 | 0.0 | 22.51 Other | | 0.1134 | | | 6.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1345 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 2.1315 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.538875803997, Press = 97.1715052066799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 146.41751 146.41751 -3.0974515 -3.0974515 289.24682 289.24682 11254152 11254152 14.326332 14.326332 25000 149.59092 149.59092 -2.8151093 -2.8151093 294.8398 294.8398 13234035 13234035 12.319304 12.319304 Loop time of 1.85289 on 1 procs for 1000 steps with 4000 atoms Performance: 46.630 ns/day, 0.515 hours/ns, 539.697 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 67.46 Neigh | 0.12349 | 0.12349 | 0.12349 | 0.0 | 6.66 Comm | 0.073029 | 0.073029 | 0.073029 | 0.0 | 3.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 20.14 Other | | 0.03307 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7454 Ave neighs/atom = 1.8635 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.486249050494, Press = 92.992573775854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 149.59092 149.59092 -2.8151093 -2.8151093 294.8398 294.8398 13234035 13234035 12.319304 12.319304 26000 147.48262 147.48262 -2.2584953 -2.2584953 289.68434 289.68434 15555603 15555603 10.200674 10.200674 Loop time of 1.77946 on 1 procs for 1000 steps with 4000 atoms Performance: 48.554 ns/day, 0.494 hours/ns, 561.968 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 68.92 Neigh | 0.11893 | 0.11893 | 0.11893 | 0.0 | 6.68 Comm | 0.051831 | 0.051831 | 0.051831 | 0.0 | 2.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3696 | 0.3696 | 0.3696 | 0.0 | 20.77 Other | | 0.01268 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1191 ave 1191 max 1191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6224 ave 6224 max 6224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6224 Ave neighs/atom = 1.556 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.525249484581, Press = 89.1156987440519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 147.48262 147.48262 -2.2584953 -2.2584953 289.68434 289.68434 15555603 15555603 10.200674 10.200674 27000 148.46703 148.46703 -2.0832596 -2.0832596 291.24975 291.24975 18282080 18282080 8.7078777 8.7078777 Loop time of 1.72872 on 1 procs for 1000 steps with 4000 atoms Performance: 49.979 ns/day, 0.480 hours/ns, 578.462 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 64.08 Neigh | 0.090574 | 0.090574 | 0.090574 | 0.0 | 5.24 Comm | 0.031791 | 0.031791 | 0.031791 | 0.0 | 1.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46582 | 0.46582 | 0.46582 | 0.0 | 26.95 Other | | 0.03272 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5218 ave 5218 max 5218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5218 Ave neighs/atom = 1.3045 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.564437268519, Press = 85.5154452881157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 148.46703 148.46703 -2.0832596 -2.0832596 291.24975 291.24975 18282080 18282080 8.7078777 8.7078777 28000 150.88262 150.88262 -1.7260977 -1.7260977 295.23191 295.23191 21478011 21478011 7.531243 7.531243 Loop time of 1.39262 on 1 procs for 1000 steps with 4000 atoms Performance: 62.041 ns/day, 0.387 hours/ns, 718.068 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79117 | 0.79117 | 0.79117 | 0.0 | 56.81 Neigh | 0.083022 | 0.083022 | 0.083022 | 0.0 | 5.96 Comm | 0.031653 | 0.031653 | 0.031653 | 0.0 | 2.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43393 | 0.43393 | 0.43393 | 0.0 | 31.16 Other | | 0.05281 | | | 3.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1107 ave 1107 max 1107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4396 ave 4396 max 4396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4396 Ave neighs/atom = 1.099 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.567462268259, Press = 82.1655967013898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.865 | 6.865 | 6.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 150.88262 150.88262 -1.7260977 -1.7260977 295.23191 295.23191 21478011 21478011 7.531243 7.531243 29000 152.63111 152.63111 -1.5954284 -1.5954284 298.3617 298.3617 25225100 25225100 6.48619 6.48619 Loop time of 1.59498 on 1 procs for 1000 steps with 4000 atoms Performance: 54.170 ns/day, 0.443 hours/ns, 626.967 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84052 | 0.84052 | 0.84052 | 0.0 | 52.70 Neigh | 0.12053 | 0.12053 | 0.12053 | 0.0 | 7.56 Comm | 0.031126 | 0.031126 | 0.031126 | 0.0 | 1.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.57024 | 0.57024 | 0.57024 | 0.0 | 35.75 Other | | 0.03253 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3810 Ave neighs/atom = 0.9525 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604955798628, Press = 79.0437586772846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.975 | 6.975 | 6.975 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 152.63111 152.63111 -1.5954284 -1.5954284 298.3617 298.3617 25225100 25225100 6.48619 6.48619 30000 148.94361 148.94361 -1.2621195 -1.2621195 290.58317 290.58317 29614947 29614947 5.4207886 5.4207886 Loop time of 1.42531 on 1 procs for 1000 steps with 4000 atoms Performance: 60.618 ns/day, 0.396 hours/ns, 701.601 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86602 | 0.86602 | 0.86602 | 0.0 | 60.76 Neigh | 0.06372 | 0.06372 | 0.06372 | 0.0 | 4.47 Comm | 0.030807 | 0.030807 | 0.030807 | 0.0 | 2.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.43212 | 0.43212 | 0.43212 | 0.0 | 30.32 Other | | 0.0326 | | | 2.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218 Ave neighs/atom = 0.8045 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622350846654, Press = 76.1294332101914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.096 | 7.096 | 7.096 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 148.94361 148.94361 -1.2621195 -1.2621195 290.58317 290.58317 29614947 29614947 5.4207886 5.4207886 31000 146.84605 146.84605 -1.0073344 -1.0073344 286.03239 286.03239 34762508 34762508 4.5545928 4.5545928 Loop time of 1.30472 on 1 procs for 1000 steps with 4000 atoms Performance: 66.221 ns/day, 0.362 hours/ns, 766.445 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77561 | 0.77561 | 0.77561 | 0.0 | 59.45 Neigh | 0.10701 | 0.10701 | 0.10701 | 0.0 | 8.20 Comm | 0.010537 | 0.010537 | 0.010537 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36895 | 0.36895 | 0.36895 | 0.0 | 28.28 Other | | 0.04259 | | | 3.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2742 Ave neighs/atom = 0.6855 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645003677171, Press = 73.405390073161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.23 | 7.23 | 7.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 146.84605 146.84605 -1.0073344 -1.0073344 286.03239 286.03239 34762508 34762508 4.5545928 4.5545928 32000 151.01029 151.01029 -0.72840982 -0.72840982 293.54881 293.54881 40771412 40771412 3.9820062 3.9820062 Loop time of 1.33701 on 1 procs for 1000 steps with 4000 atoms Performance: 64.622 ns/day, 0.371 hours/ns, 747.939 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70553 | 0.70553 | 0.70553 | 0.0 | 52.77 Neigh | 0.1582 | 0.1582 | 0.1582 | 0.0 | 11.83 Comm | 0.010384 | 0.010384 | 0.010384 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45026 | 0.45026 | 0.45026 | 0.0 | 33.68 Other | | 0.0126 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2370 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2370 Ave neighs/atom = 0.5925 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.633737357282, Press = 70.8545280980076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.378 | 7.378 | 7.378 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 151.01029 151.01029 -0.72840982 -0.72840982 293.54881 293.54881 40771412 40771412 3.9820062 3.9820062 33000 150.86982 150.86982 -0.71367378 -0.71367378 293.24854 293.24854 47815245 47815245 3.3782045 3.3782045 Loop time of 1.41992 on 1 procs for 1000 steps with 4000 atoms Performance: 60.848 ns/day, 0.394 hours/ns, 704.264 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76448 | 0.76448 | 0.76448 | 0.0 | 53.84 Neigh | 0.13384 | 0.13384 | 0.13384 | 0.0 | 9.43 Comm | 0.0099421 | 0.0099421 | 0.0099421 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45703 | 0.45703 | 0.45703 | 0.0 | 32.19 Other | | 0.05459 | | | 3.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 821 ave 821 max 821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1994 ave 1994 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1994 Ave neighs/atom = 0.4985 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.617221864859, Press = 68.4628046815307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.539 | 7.539 | 7.539 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 150.86982 150.86982 -0.71367378 -0.71367378 293.24854 293.24854 47815245 47815245 3.3782045 3.3782045 34000 152.21647 152.21647 -0.61181024 -0.61181024 295.65667 295.65667 56060108 56060108 2.9025371 2.9025371 Loop time of 1.0002 on 1 procs for 1000 steps with 4000 atoms Performance: 86.382 ns/day, 0.278 hours/ns, 999.797 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45477 | 0.45477 | 0.45477 | 0.0 | 45.47 Neigh | 0.15145 | 0.15145 | 0.15145 | 0.0 | 15.14 Comm | 0.0093229 | 0.0093229 | 0.0093229 | 0.0 | 0.93 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35294 | 0.35294 | 0.35294 | 0.0 | 35.29 Other | | 0.03169 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714 Ave neighs/atom = 0.4285 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619438020304, Press = 66.2171469075073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.776 | 7.776 | 7.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 152.21647 152.21647 -0.61181024 -0.61181024 295.65667 295.65667 56060108 56060108 2.9025371 2.9025371 35000 149.55747 149.55747 -0.5054679 -0.5054679 290.30694 290.30694 65753731 65753731 2.4434406 2.4434406 Loop time of 1.09897 on 1 procs for 1000 steps with 4000 atoms Performance: 78.619 ns/day, 0.305 hours/ns, 909.942 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 42.85 Neigh | 0.12577 | 0.12577 | 0.12577 | 0.0 | 11.44 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 2.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43086 | 0.43086 | 0.43086 | 0.0 | 39.21 Other | | 0.04199 | | | 3.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1488 Ave neighs/atom = 0.372 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657151903477, Press = 64.1060933975696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.972 | 7.972 | 7.972 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 149.55747 149.55747 -0.5054679 -0.5054679 290.30694 290.30694 65753731 65753731 2.4434406 2.4434406 36000 153.25077 153.25077 -0.52370465 -0.52370465 297.48716 297.48716 77076366 77076366 2.1265696 2.1265696 Loop time of 1.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 69.762 ns/day, 0.344 hours/ns, 807.426 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57483 | 0.57483 | 0.57483 | 0.0 | 46.41 Neigh | 0.24726 | 0.24726 | 0.24726 | 0.0 | 19.96 Comm | 0.029262 | 0.029262 | 0.029262 | 0.0 | 2.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3756 | 0.3756 | 0.3756 | 0.0 | 30.33 Other | | 0.01152 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 699 ave 699 max 699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240 Ave neighs/atom = 0.31 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68128573041, Press = 62.1180044952776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.258 | 8.258 | 8.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 153.25077 153.25077 -0.52370465 -0.52370465 297.48716 297.48716 77076366 77076366 2.1265696 2.1265696 37000 150.13799 150.13799 -0.3196888 -0.3196888 291.07058 291.07058 90298858 90298858 1.7835597 1.7835597 Loop time of 1.08125 on 1 procs for 1000 steps with 4000 atoms Performance: 79.908 ns/day, 0.300 hours/ns, 924.859 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47148 | 0.47148 | 0.47148 | 0.0 | 43.61 Neigh | 0.14662 | 0.14662 | 0.14662 | 0.0 | 13.56 Comm | 0.049027 | 0.049027 | 0.049027 | 0.0 | 4.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40268 | 0.40268 | 0.40268 | 0.0 | 37.24 Other | | 0.01141 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.674729023568, Press = 60.2431819386102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.573 | 8.573 | 8.573 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 150.13799 150.13799 -0.3196888 -0.3196888 291.07058 291.07058 90298858 90298858 1.7835597 1.7835597 38000 150.62683 150.62683 -0.25751313 -0.25751313 291.896 291.896 1.0575886e+08 1.0575886e+08 1.5297321 1.5297321 Loop time of 1.16363 on 1 procs for 1000 steps with 4000 atoms Performance: 74.251 ns/day, 0.323 hours/ns, 859.383 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62282 | 0.62282 | 0.62282 | 0.0 | 53.52 Neigh | 0.15014 | 0.15014 | 0.15014 | 0.0 | 12.90 Comm | 0.0084662 | 0.0084662 | 0.0084662 | 0.0 | 0.73 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37115 | 0.37115 | 0.37115 | 0.0 | 31.90 Other | | 0.01103 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 910 Ave neighs/atom = 0.2275 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68771122408, Press = 58.4731114883402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.011 | 9.011 | 9.011 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 150.62683 150.62683 -0.25751313 -0.25751313 291.896 291.896 1.0575886e+08 1.0575886e+08 1.5297321 1.5297321 39000 152.97576 152.97576 -0.25170436 -0.25170436 296.42892 296.42892 1.2389466e+08 1.2389466e+08 1.3237996 1.3237996 Loop time of 1.23873 on 1 procs for 1000 steps with 4000 atoms Performance: 69.749 ns/day, 0.344 hours/ns, 807.280 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59146 | 0.59146 | 0.59146 | 0.0 | 47.75 Neigh | 0.13926 | 0.13926 | 0.13926 | 0.0 | 11.24 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 2.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4374 | 0.4374 | 0.4374 | 0.0 | 35.31 Other | | 0.04194 | | | 3.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 0.196 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725187705862, Press = 56.7999590676065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.399 | 9.399 | 9.399 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 152.97576 152.97576 -0.25170436 -0.25170436 296.42892 296.42892 1.2389466e+08 1.2389466e+08 1.3237996 1.3237996 40000 144.89332 144.89332 -0.29229227 -0.29229227 280.87141 280.87141 1.4502949e+08 1.4502949e+08 1.0668924 1.0668924 Loop time of 1.24548 on 1 procs for 1000 steps with 4000 atoms Performance: 69.371 ns/day, 0.346 hours/ns, 802.902 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53933 | 0.53933 | 0.53933 | 0.0 | 43.30 Neigh | 0.1719 | 0.1719 | 0.1719 | 0.0 | 13.80 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 2.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49429 | 0.49429 | 0.49429 | 0.0 | 39.69 Other | | 0.01133 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694 Ave neighs/atom = 0.1735 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.706456431098, Press = 55.2160193292268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.932 | 9.932 | 9.932 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 144.89332 144.89332 -0.29229227 -0.29229227 280.87141 280.87141 1.4502949e+08 1.4502949e+08 1.0668924 1.0668924 41000 149.5001 149.5001 -0.28176054 -0.28176054 289.76316 289.76316 1.6964904e+08 1.6964904e+08 0.93944722 0.93944722 Loop time of 1.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 57.007 ns/day, 0.421 hours/ns, 659.803 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66276 | 0.66276 | 0.66276 | 0.0 | 43.73 Neigh | 0.3242 | 0.3242 | 0.3242 | 0.0 | 21.39 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 1.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42847 | 0.42847 | 0.42847 | 0.0 | 28.27 Other | | 0.07161 | | | 4.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 0.14 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 169649042.509039 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:20