# 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 ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00105691 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 pair_coeff * * Ar #=== END kim_interactions ==================================== 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) = 6.244 | 6.244 | 6.244 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 33.3361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.260 hours/ns, 29.998 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.838 | 31.838 | 31.838 | 0.0 | 95.51 Neigh | 0.82531 | 0.82531 | 0.82531 | 0.0 | 2.48 Comm | 0.13912 | 0.13912 | 0.13912 | 0.0 | 0.42 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.46137 | 0.46137 | 0.46137 | 0.0 | 1.38 Other | | 0.07206 | | | 0.22 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30.944057 -30.944057 -171.53402 -171.53402 271.98082 271.98082 204121.29 204121.29 1904.9057 1904.9057 2000 21.399411 21.399411 -128.13873 -128.13873 289.29167 289.29167 271415.85 271415.85 912.82337 912.82337 Loop time of 20.1463 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.596 hours/ns, 49.637 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.029 | 19.029 | 19.029 | 0.0 | 94.45 Neigh | 0.60468 | 0.60468 | 0.60468 | 0.0 | 3.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.63 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.36008 | 0.36008 | 0.36008 | 0.0 | 1.79 Other | | 0.02552 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348074 ave 348074 max 348074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348074 Ave neighs/atom = 87.0185 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 21.399411 21.399411 -128.13873 -128.13873 289.29167 289.29167 271415.85 271415.85 912.82337 912.82337 3000 48.844549 48.844549 -103.95376 -103.95376 295.59868 295.59868 335522.14 335522.14 592.84291 592.84291 Loop time of 18.3851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.392 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.125 | 17.125 | 17.125 | 0.0 | 93.15 Neigh | 0.5071 | 0.5071 | 0.5071 | 0.0 | 2.76 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 0.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.57253 | 0.57253 | 0.57253 | 0.0 | 3.11 Other | | 0.05602 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282886 ave 282886 max 282886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282886 Ave neighs/atom = 70.7215 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 48.844549 48.844549 -103.95376 -103.95376 295.59868 295.59868 335522.14 335522.14 592.84291 592.84291 4000 66.691154 66.691154 -85.627674 -85.627674 294.6711 294.6711 406999.67 406999.67 437.68471 437.68471 Loop time of 13.96 on 1 procs for 1000 steps with 4000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.633 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 93.14 Neigh | 0.44267 | 0.44267 | 0.44267 | 0.0 | 3.17 Comm | 0.18406 | 0.18406 | 0.18406 | 0.0 | 1.32 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.30638 | 0.30638 | 0.30638 | 0.0 | 2.19 Other | | 0.02447 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914 ave 4914 max 4914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231426 ave 231426 max 231426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231426 Ave neighs/atom = 57.8565 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 66.691154 66.691154 -85.627674 -85.627674 294.6711 294.6711 406999.67 406999.67 437.68471 437.68471 5000 79.726647 79.726647 -71.800457 -71.800457 293.13946 293.13946 487566.59 487566.59 330.18271 330.18271 Loop time of 16.254 on 1 procs for 1000 steps with 4000 atoms Performance: 5.316 ns/day, 4.515 hours/ns, 61.523 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.871 | 14.871 | 14.871 | 0.0 | 91.49 Neigh | 0.52918 | 0.52918 | 0.52918 | 0.0 | 3.26 Comm | 0.17634 | 0.17634 | 0.17634 | 0.0 | 1.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.63992 | 0.63992 | 0.63992 | 0.0 | 3.94 Other | | 0.03752 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4610 ave 4610 max 4610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194600 ave 194600 max 194600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194600 Ave neighs/atom = 48.65 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.815394150535, Press = 342.344138845876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 79.726647 79.726647 -71.800457 -71.800457 293.13946 293.13946 487566.59 487566.59 330.18271 330.18271 6000 90.732361 90.732361 -60.867836 -60.867836 293.28086 293.28086 579750.51 579750.51 276.03992 276.03992 Loop time of 12.5547 on 1 procs for 1000 steps with 4000 atoms Performance: 6.882 ns/day, 3.487 hours/ns, 79.651 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.375 | 11.375 | 11.375 | 0.0 | 90.60 Neigh | 0.42378 | 0.42378 | 0.42378 | 0.0 | 3.38 Comm | 0.14455 | 0.14455 | 0.14455 | 0.0 | 1.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.57114 | 0.57114 | 0.57114 | 0.0 | 4.55 Other | | 0.0402 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163514 ave 163514 max 163514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163514 Ave neighs/atom = 40.8785 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.024081515078, Press = 301.593079525136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 90.732361 90.732361 -60.867836 -60.867836 293.28086 293.28086 579750.51 579750.51 276.03992 276.03992 7000 98.284222 98.284222 -52.139798 -52.139798 291.00547 291.00547 688302.32 688302.32 213.21688 213.21688 Loop time of 10.1127 on 1 procs for 1000 steps with 4000 atoms Performance: 8.544 ns/day, 2.809 hours/ns, 98.885 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3108 | 9.3108 | 9.3108 | 0.0 | 92.07 Neigh | 0.29132 | 0.29132 | 0.29132 | 0.0 | 2.88 Comm | 0.087126 | 0.087126 | 0.087126 | 0.0 | 0.86 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.38691 | 0.38691 | 0.38691 | 0.0 | 3.83 Other | | 0.03651 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3938 ave 3938 max 3938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137564 ave 137564 max 137564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137564 Ave neighs/atom = 34.391 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.295504885604, Press = 276.639863636851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 98.284222 98.284222 -52.139798 -52.139798 291.00547 291.00547 688302.32 688302.32 213.21688 213.21688 8000 106.15614 106.15614 -43.730187 -43.730187 289.96526 289.96526 814547.39 814547.39 192.16523 192.16523 Loop time of 8.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 10.370 ns/day, 2.314 hours/ns, 120.025 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4868 | 7.4868 | 7.4868 | 0.0 | 89.86 Neigh | 0.32797 | 0.32797 | 0.32797 | 0.0 | 3.94 Comm | 0.096171 | 0.096171 | 0.096171 | 0.0 | 1.15 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.39624 | 0.39624 | 0.39624 | 0.0 | 4.76 Other | | 0.02439 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3706 ave 3706 max 3706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116732 ave 116732 max 116732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116732 Ave neighs/atom = 29.183 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.045767999772, Press = 253.912290231763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 106.15614 106.15614 -43.730187 -43.730187 289.96526 289.96526 814547.39 814547.39 192.16523 192.16523 9000 113.66142 113.66142 -37.412367 -37.412367 292.26249 292.26249 963000.64 963000.64 154.78438 154.78438 Loop time of 8.36219 on 1 procs for 1000 steps with 4000 atoms Performance: 10.332 ns/day, 2.323 hours/ns, 119.586 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4345 | 7.4345 | 7.4345 | 0.0 | 88.91 Neigh | 0.28541 | 0.28541 | 0.28541 | 0.0 | 3.41 Comm | 0.040356 | 0.040356 | 0.040356 | 0.0 | 0.48 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.56625 | 0.56625 | 0.56625 | 0.0 | 6.77 Other | | 0.03564 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99790 ave 99790 max 99790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99790 Ave neighs/atom = 24.9475 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.093719292389, Press = 234.433615169589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 113.66142 113.66142 -37.412367 -37.412367 292.26249 292.26249 963000.64 963000.64 154.78438 154.78438 10000 119.6708 119.6708 -31.326717 -31.326717 292.11493 292.11493 1137307.1 1137307.1 136.42284 136.42284 Loop time of 6.80144 on 1 procs for 1000 steps with 4000 atoms Performance: 12.703 ns/day, 1.889 hours/ns, 147.028 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9239 | 5.9239 | 5.9239 | 0.0 | 87.10 Neigh | 0.31268 | 0.31268 | 0.31268 | 0.0 | 4.60 Comm | 0.051141 | 0.051141 | 0.051141 | 0.0 | 0.75 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.49118 | 0.49118 | 0.49118 | 0.0 | 7.22 Other | | 0.02251 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83858 ave 83858 max 83858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83858 Ave neighs/atom = 20.9645 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.114094206068, Press = 217.272637233653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 119.6708 119.6708 -31.326717 -31.326717 292.11493 292.11493 1137307.1 1137307.1 136.42284 136.42284 11000 123.57479 123.57479 -26.876244 -26.876244 291.05774 291.05774 1342823.3 1342823.3 112.78136 112.78136 Loop time of 5.86888 on 1 procs for 1000 steps with 4000 atoms Performance: 14.722 ns/day, 1.630 hours/ns, 170.390 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0018 | 5.0018 | 5.0018 | 0.0 | 85.23 Neigh | 0.25166 | 0.25166 | 0.25166 | 0.0 | 4.29 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 1.70 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.45575 | 0.45575 | 0.45575 | 0.0 | 7.77 Other | | 0.05964 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71114 ave 71114 max 71114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71114 Ave neighs/atom = 17.7785 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.088579001926, Press = 202.140596320209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 123.57479 123.57479 -26.876244 -26.876244 291.05774 291.05774 1342823.3 1342823.3 112.78136 112.78136 12000 127.41682 127.41682 -23.119428 -23.119428 291.22257 291.22257 1581859.6 1581859.6 97.056308 97.056308 Loop time of 3.82697 on 1 procs for 1000 steps with 4000 atoms Performance: 22.577 ns/day, 1.063 hours/ns, 261.304 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.258 | 3.258 | 3.258 | 0.0 | 85.13 Neigh | 0.17902 | 0.17902 | 0.17902 | 0.0 | 4.68 Comm | 0.047102 | 0.047102 | 0.047102 | 0.0 | 1.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30796 | 0.30796 | 0.30796 | 0.0 | 8.05 Other | | 0.03485 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2824 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60014 ave 60014 max 60014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60014 Ave neighs/atom = 15.0035 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.003642990443, Press = 188.369852463866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.41682 127.41682 -23.119428 -23.119428 291.22257 291.22257 1581859.6 1581859.6 97.056308 97.056308 13000 131.43778 131.43778 -19.81993 -19.81993 292.6183 292.6183 1864928.3 1864928.3 81.664404 81.664404 Loop time of 4.97501 on 1 procs for 1000 steps with 4000 atoms Performance: 17.367 ns/day, 1.382 hours/ns, 201.004 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1766 | 4.1766 | 4.1766 | 0.0 | 83.95 Neigh | 0.21956 | 0.21956 | 0.21956 | 0.0 | 4.41 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 0.88 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.50041 | 0.50041 | 0.50041 | 0.0 | 10.06 Other | | 0.03483 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2635 ave 2635 max 2635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51182 ave 51182 max 51182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51182 Ave neighs/atom = 12.7955 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.018865356467, Press = 176.204303522118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 131.43778 131.43778 -19.81993 -19.81993 292.6183 292.6183 1864928.3 1864928.3 81.664404 81.664404 14000 133.65323 133.65323 -17.20248 -17.20248 291.8406 291.8406 2194581.8 2194581.8 69.862396 69.862396 Loop time of 4.56166 on 1 procs for 1000 steps with 4000 atoms Performance: 18.940 ns/day, 1.267 hours/ns, 219.218 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7988 | 3.7988 | 3.7988 | 0.0 | 83.28 Neigh | 0.22802 | 0.22802 | 0.22802 | 0.0 | 5.00 Comm | 0.069493 | 0.069493 | 0.069493 | 0.0 | 1.52 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.4045 | 0.4045 | 0.4045 | 0.0 | 8.87 Other | | 0.06075 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 11.1365 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878126174526, Press = 165.123957881494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 133.65323 133.65323 -17.20248 -17.20248 291.8406 291.8406 2194581.8 2194581.8 69.862396 69.862396 15000 136.65121 136.65121 -14.324444 -14.324444 292.07264 292.07264 2587577 2587577 61.045791 61.045791 Loop time of 4.09529 on 1 procs for 1000 steps with 4000 atoms Performance: 21.097 ns/day, 1.138 hours/ns, 244.183 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3023 | 3.3023 | 3.3023 | 0.0 | 80.64 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 3.68 Comm | 0.080958 | 0.080958 | 0.080958 | 0.0 | 1.98 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.54027 | 0.54027 | 0.54027 | 0.0 | 13.19 Other | | 0.02099 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2269 ave 2269 max 2269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37452 ave 37452 max 37452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37452 Ave neighs/atom = 9.363 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.736127407012, Press = 155.282698260924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 136.65121 136.65121 -14.324444 -14.324444 292.07264 292.07264 2587577 2587577 61.045791 61.045791 16000 139.53187 139.53187 -11.383627 -11.383627 291.95627 291.95627 3049302.8 3049302.8 52.476417 52.476417 Loop time of 3.79365 on 1 procs for 1000 steps with 4000 atoms Performance: 22.775 ns/day, 1.054 hours/ns, 263.598 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9961 | 2.9961 | 2.9961 | 0.0 | 78.98 Neigh | 0.19869 | 0.19869 | 0.19869 | 0.0 | 5.24 Comm | 0.05416 | 0.05416 | 0.05416 | 0.0 | 1.43 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.50953 | 0.50953 | 0.50953 | 0.0 | 13.43 Other | | 0.03501 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31476 ave 31476 max 31476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31476 Ave neighs/atom = 7.869 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.63754456803, Press = 146.318604513951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 139.53187 139.53187 -11.383627 -11.383627 291.95627 291.95627 3049302.8 3049302.8 52.476417 52.476417 17000 140.24333 140.24333 -10.785893 -10.785893 292.17628 292.17628 3594650.4 3594650.4 43.171284 43.171284 Loop time of 3.53203 on 1 procs for 1000 steps with 4000 atoms Performance: 24.462 ns/day, 0.981 hours/ns, 283.124 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8488 | 2.8488 | 2.8488 | 0.0 | 80.66 Neigh | 0.15232 | 0.15232 | 0.15232 | 0.0 | 4.31 Comm | 0.052687 | 0.052687 | 0.052687 | 0.0 | 1.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44438 | 0.44438 | 0.44438 | 0.0 | 12.58 Other | | 0.0338 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26558 ave 26558 max 26558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26558 Ave neighs/atom = 6.6395 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.587684112191, Press = 138.169380156529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 140.24333 140.24333 -10.785893 -10.785893 292.17628 292.17628 3594650.4 3594650.4 43.171284 43.171284 18000 142.49159 142.49159 -8.7091295 -8.7091295 292.50805 292.50805 4232701.4 4232701.4 37.882771 37.882771 Loop time of 2.62869 on 1 procs for 1000 steps with 4000 atoms Performance: 32.868 ns/day, 0.730 hours/ns, 380.418 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0108 | 2.0108 | 2.0108 | 0.0 | 76.49 Neigh | 0.097516 | 0.097516 | 0.097516 | 0.0 | 3.71 Comm | 0.025216 | 0.025216 | 0.025216 | 0.0 | 0.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46065 | 0.46065 | 0.46065 | 0.0 | 17.52 Other | | 0.03445 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1881 ave 1881 max 1881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22484 ave 22484 max 22484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22484 Ave neighs/atom = 5.621 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.489894944568, Press = 130.701680668619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.49159 142.49159 -8.7091295 -8.7091295 292.50805 292.50805 4232701.4 4232701.4 37.882771 37.882771 19000 142.28537 142.28537 -8.0378219 -8.0378219 290.81042 290.81042 4982285.8 4982285.8 31.093359 31.093359 Loop time of 2.45167 on 1 procs for 1000 steps with 4000 atoms Performance: 35.241 ns/day, 0.681 hours/ns, 407.886 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8267 | 1.8267 | 1.8267 | 0.0 | 74.51 Neigh | 0.1329 | 0.1329 | 0.1329 | 0.0 | 5.42 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 1.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.43349 | 0.43349 | 0.43349 | 0.0 | 17.68 Other | | 0.03392 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1835 ave 1835 max 1835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19418 ave 19418 max 19418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19418 Ave neighs/atom = 4.8545 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.448340185487, Press = 123.862219083159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 142.28537 142.28537 -8.0378219 -8.0378219 290.81042 290.81042 4982285.8 4982285.8 31.093359 31.093359 20000 145.02874 145.02874 -6.5807398 -6.5807398 293.29882 293.29882 5866254.2 5866254.2 27.522681 27.522681 Loop time of 2.99948 on 1 procs for 1000 steps with 4000 atoms Performance: 28.805 ns/day, 0.833 hours/ns, 333.391 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.252 | 2.252 | 2.252 | 0.0 | 75.08 Neigh | 0.16602 | 0.16602 | 0.16602 | 0.0 | 5.54 Comm | 0.032958 | 0.032958 | 0.032958 | 0.0 | 1.10 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.52801 | 0.52801 | 0.52801 | 0.0 | 17.60 Other | | 0.0204 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16540 ave 16540 max 16540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16540 Ave neighs/atom = 4.135 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.43339719307, Press = 117.606728596631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 145.02874 145.02874 -6.5807398 -6.5807398 293.29882 293.29882 5866254.2 5866254.2 27.522681 27.522681 21000 149.04024 149.04024 -5.4067863 -5.4067863 298.78824 298.78824 6911034.4 6911034.4 23.605809 23.605809 Loop time of 2.06197 on 1 procs for 1000 steps with 4000 atoms Performance: 41.902 ns/day, 0.573 hours/ns, 484.974 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 71.45 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 5.44 Comm | 0.036121 | 0.036121 | 0.036121 | 0.0 | 1.75 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41979 | 0.41979 | 0.41979 | 0.0 | 20.36 Other | | 0.02054 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1631 ave 1631 max 1631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13818 ave 13818 max 13818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13818 Ave neighs/atom = 3.4545 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.505259080772, Press = 111.869021981434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 149.04024 149.04024 -5.4067863 -5.4067863 298.78824 298.78824 6911034.4 6911034.4 23.605809 23.605809 22000 149.89673 149.89673 -4.3477044 -4.3477044 298.39633 298.39633 8136934.8 8136934.8 19.954183 19.954183 Loop time of 1.73076 on 1 procs for 1000 steps with 4000 atoms Performance: 49.920 ns/day, 0.481 hours/ns, 577.779 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 70.73 Neigh | 0.1227 | 0.1227 | 0.1227 | 0.0 | 7.09 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 1.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34193 | 0.34193 | 0.34193 | 0.0 | 19.76 Other | | 0.02025 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11734 Ave neighs/atom = 2.9335 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.57006310394, Press = 106.578520472219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 149.89673 149.89673 -4.3477044 -4.3477044 298.39633 298.39633 8136934.8 8136934.8 19.954183 19.954183 23000 148.23929 148.23929 -3.797773 -3.797773 294.12601 294.12601 9572909.5 9572909.5 16.794033 16.794033 Loop time of 2.31287 on 1 procs for 1000 steps with 4000 atoms Performance: 37.356 ns/day, 0.642 hours/ns, 432.363 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5789 | 1.5789 | 1.5789 | 0.0 | 68.27 Neigh | 0.17968 | 0.17968 | 0.17968 | 0.0 | 7.77 Comm | 0.046555 | 0.046555 | 0.046555 | 0.0 | 2.01 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.48763 | 0.48763 | 0.48763 | 0.0 | 21.08 Other | | 0.02004 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10004 ave 10004 max 10004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10004 Ave neighs/atom = 2.501 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.584494430872, Press = 101.690810166493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 148.23929 148.23929 -3.797773 -3.797773 294.12601 294.12601 9572909.5 9572909.5 16.794033 16.794033 24000 146.41751 146.41751 -3.0974515 -3.0974515 289.24682 289.24682 11254152 11254152 14.326332 14.326332 Loop time of 2.20066 on 1 procs for 1000 steps with 4000 atoms Performance: 39.261 ns/day, 0.611 hours/ns, 454.409 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4686 | 1.4686 | 1.4686 | 0.0 | 66.73 Neigh | 0.10743 | 0.10743 | 0.10743 | 0.0 | 4.88 Comm | 0.071878 | 0.071878 | 0.071878 | 0.0 | 3.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.50661 | 0.50661 | 0.50661 | 0.0 | 23.02 Other | | 0.04609 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1345 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8526 Ave neighs/atom = 2.1315 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.538875803997, Press = 97.1715052066799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 146.41751 146.41751 -3.0974515 -3.0974515 289.24682 289.24682 11254152 11254152 14.326332 14.326332 25000 149.59092 149.59092 -2.8151093 -2.8151093 294.8398 294.8398 13234035 13234035 12.319304 12.319304 Loop time of 1.77691 on 1 procs for 1000 steps with 4000 atoms Performance: 48.624 ns/day, 0.494 hours/ns, 562.774 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 66.34 Neigh | 0.093009 | 0.093009 | 0.093009 | 0.0 | 5.23 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 1.06 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.45396 | 0.45396 | 0.45396 | 0.0 | 25.55 Other | | 0.03237 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7454 Ave neighs/atom = 1.8635 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.486249050494, Press = 92.992573775854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.653 | 6.653 | 6.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 149.59092 149.59092 -2.8151093 -2.8151093 294.8398 294.8398 13234035 13234035 12.319304 12.319304 26000 147.48262 147.48262 -2.2584953 -2.2584953 289.68434 289.68434 15555603 15555603 10.200674 10.200674 Loop time of 1.47057 on 1 procs for 1000 steps with 4000 atoms Performance: 58.753 ns/day, 0.408 hours/ns, 680.009 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99785 | 0.99785 | 0.99785 | 0.0 | 67.85 Neigh | 0.077784 | 0.077784 | 0.077784 | 0.0 | 5.29 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 2.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32992 | 0.32992 | 0.32992 | 0.0 | 22.43 Other | | 0.03245 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1191 ave 1191 max 1191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6224 ave 6224 max 6224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6224 Ave neighs/atom = 1.556 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.525249484581, Press = 89.1156987440519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 147.48262 147.48262 -2.2584953 -2.2584953 289.68434 289.68434 15555603 15555603 10.200674 10.200674 27000 148.46703 148.46703 -2.0832596 -2.0832596 291.24975 291.24975 18282080 18282080 8.7078777 8.7078777 Loop time of 1.99985 on 1 procs for 1000 steps with 4000 atoms Performance: 43.203 ns/day, 0.556 hours/ns, 500.037 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 61.31 Neigh | 0.14865 | 0.14865 | 0.14865 | 0.0 | 7.43 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 1.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.57575 | 0.57575 | 0.57575 | 0.0 | 28.79 Other | | 0.0287 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5218 ave 5218 max 5218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5218 Ave neighs/atom = 1.3045 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.564437268519, Press = 85.5154452881157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 148.46703 148.46703 -2.0832596 -2.0832596 291.24975 291.24975 18282080 18282080 8.7078777 8.7078777 28000 150.88262 150.88262 -1.7260977 -1.7260977 295.23191 295.23191 21478011 21478011 7.531243 7.531243 Loop time of 1.92236 on 1 procs for 1000 steps with 4000 atoms Performance: 44.945 ns/day, 0.534 hours/ns, 520.193 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 62.41 Neigh | 0.14735 | 0.14735 | 0.14735 | 0.0 | 7.67 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 1.80 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.47178 | 0.47178 | 0.47178 | 0.0 | 24.54 Other | | 0.06886 | | | 3.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1107 ave 1107 max 1107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4396 ave 4396 max 4396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4396 Ave neighs/atom = 1.099 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.567462268259, Press = 82.1655967013898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.866 | 6.866 | 6.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 150.88262 150.88262 -1.7260977 -1.7260977 295.23191 295.23191 21478011 21478011 7.531243 7.531243 29000 152.63111 152.63111 -1.5954284 -1.5954284 298.3617 298.3617 25225100 25225100 6.48619 6.48619 Loop time of 1.6506 on 1 procs for 1000 steps with 4000 atoms Performance: 52.345 ns/day, 0.458 hours/ns, 605.841 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 61.57 Neigh | 0.083866 | 0.083866 | 0.083866 | 0.0 | 5.08 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 1.04 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.49163 | 0.49163 | 0.49163 | 0.0 | 29.79 Other | | 0.04164 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3810 ave 3810 max 3810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3810 Ave neighs/atom = 0.9525 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.604955798628, Press = 79.0437586772846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.976 | 6.976 | 6.976 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 152.63111 152.63111 -1.5954284 -1.5954284 298.3617 298.3617 25225100 25225100 6.48619 6.48619 30000 148.94361 148.94361 -1.2621195 -1.2621195 290.58317 290.58317 29614947 29614947 5.4207886 5.4207886 Loop time of 0.849335 on 1 procs for 1000 steps with 4000 atoms Performance: 101.727 ns/day, 0.236 hours/ns, 1177.392 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49879 | 0.49879 | 0.49879 | 0.0 | 58.73 Neigh | 0.072173 | 0.072173 | 0.072173 | 0.0 | 8.50 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 1.83 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.24468 | 0.24468 | 0.24468 | 0.0 | 28.81 Other | | 0.01809 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 960 ave 960 max 960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218 Ave neighs/atom = 0.8045 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.622350846654, Press = 76.1294332101914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 148.94361 148.94361 -1.2621195 -1.2621195 290.58317 290.58317 29614947 29614947 5.4207886 5.4207886 31000 146.84605 146.84605 -1.0073344 -1.0073344 286.03239 286.03239 34762508 34762508 4.5545928 4.5545928 Loop time of 1.25717 on 1 procs for 1000 steps with 4000 atoms Performance: 68.726 ns/day, 0.349 hours/ns, 795.434 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71584 | 0.71584 | 0.71584 | 0.0 | 56.94 Neigh | 0.12975 | 0.12975 | 0.12975 | 0.0 | 10.32 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 1.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37699 | 0.37699 | 0.37699 | 0.0 | 29.99 Other | | 0.01865 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2742 Ave neighs/atom = 0.6855 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645003677171, Press = 73.405390073161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.231 | 7.231 | 7.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 146.84605 146.84605 -1.0073344 -1.0073344 286.03239 286.03239 34762508 34762508 4.5545928 4.5545928 32000 151.01029 151.01029 -0.72840982 -0.72840982 293.54881 293.54881 40771412 40771412 3.9820062 3.9820062 Loop time of 1.65464 on 1 procs for 1000 steps with 4000 atoms Performance: 52.217 ns/day, 0.460 hours/ns, 604.361 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97292 | 0.97292 | 0.97292 | 0.0 | 58.80 Neigh | 0.11808 | 0.11808 | 0.11808 | 0.0 | 7.14 Comm | 0.039968 | 0.039968 | 0.039968 | 0.0 | 2.42 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.50454 | 0.50454 | 0.50454 | 0.0 | 30.49 Other | | 0.01907 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2370 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2370 Ave neighs/atom = 0.5925 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.633737357282, Press = 70.8545280980076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.379 | 7.379 | 7.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 151.01029 151.01029 -0.72840982 -0.72840982 293.54881 293.54881 40771412 40771412 3.9820062 3.9820062 33000 150.86982 150.86982 -0.71367378 -0.71367378 293.24854 293.24854 47815245 47815245 3.3782045 3.3782045 Loop time of 0.987751 on 1 procs for 1000 steps with 4000 atoms Performance: 87.471 ns/day, 0.274 hours/ns, 1012.401 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52891 | 0.52891 | 0.52891 | 0.0 | 53.55 Neigh | 0.081676 | 0.081676 | 0.081676 | 0.0 | 8.27 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 4.12 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.3185 | 0.3185 | 0.3185 | 0.0 | 32.24 Other | | 0.01787 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 821 ave 821 max 821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1994 ave 1994 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1994 Ave neighs/atom = 0.4985 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.617221864859, Press = 68.4628046815307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.54 | 7.54 | 7.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 150.86982 150.86982 -0.71367378 -0.71367378 293.24854 293.24854 47815245 47815245 3.3782045 3.3782045 34000 152.21647 152.21647 -0.61181024 -0.61181024 295.65667 295.65667 56060108 56060108 2.9025371 2.9025371 Loop time of 1.47464 on 1 procs for 1000 steps with 4000 atoms Performance: 58.591 ns/day, 0.410 hours/ns, 678.132 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84091 | 0.84091 | 0.84091 | 0.0 | 57.02 Neigh | 0.21615 | 0.21615 | 0.21615 | 0.0 | 14.66 Comm | 0.027129 | 0.027129 | 0.027129 | 0.0 | 1.84 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 23.84 Other | | 0.03882 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1714 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714 Ave neighs/atom = 0.4285 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.619438020304, Press = 66.2171469075073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 152.21647 152.21647 -0.61181024 -0.61181024 295.65667 295.65667 56060108 56060108 2.9025371 2.9025371 35000 149.55747 149.55747 -0.5054679 -0.5054679 290.30694 290.30694 65753731 65753731 2.4434406 2.4434406 Loop time of 1.61687 on 1 procs for 1000 steps with 4000 atoms Performance: 53.437 ns/day, 0.449 hours/ns, 618.479 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87412 | 0.87412 | 0.87412 | 0.0 | 54.06 Neigh | 0.16387 | 0.16387 | 0.16387 | 0.0 | 10.13 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 1.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50932 | 0.50932 | 0.50932 | 0.0 | 31.50 Other | | 0.04511 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1488 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1488 Ave neighs/atom = 0.372 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.657151903477, Press = 64.1060933975696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.973 | 7.973 | 7.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 149.55747 149.55747 -0.5054679 -0.5054679 290.30694 290.30694 65753731 65753731 2.4434406 2.4434406 36000 153.25077 153.25077 -0.52370465 -0.52370465 297.48716 297.48716 77076366 77076366 2.1265696 2.1265696 Loop time of 1.58929 on 1 procs for 1000 steps with 4000 atoms Performance: 54.364 ns/day, 0.441 hours/ns, 629.212 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79807 | 0.79807 | 0.79807 | 0.0 | 50.22 Neigh | 0.18931 | 0.18931 | 0.18931 | 0.0 | 11.91 Comm | 0.027968 | 0.027968 | 0.027968 | 0.0 | 1.76 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.54594 | 0.54594 | 0.54594 | 0.0 | 34.35 Other | | 0.02796 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 699 ave 699 max 699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240 Ave neighs/atom = 0.31 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.68128573041, Press = 62.1180044952776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.259 | 8.259 | 8.259 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 153.25077 153.25077 -0.52370465 -0.52370465 297.48716 297.48716 77076366 77076366 2.1265696 2.1265696 37000 150.13799 150.13799 -0.3196888 -0.3196888 291.07058 291.07058 90298858 90298858 1.7835597 1.7835597 Loop time of 1.58053 on 1 procs for 1000 steps with 4000 atoms Performance: 54.665 ns/day, 0.439 hours/ns, 632.700 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73157 | 0.73157 | 0.73157 | 0.0 | 46.29 Neigh | 0.23877 | 0.23877 | 0.23877 | 0.0 | 15.11 Comm | 0.0407 | 0.0407 | 0.0407 | 0.0 | 2.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.53877 | 0.53877 | 0.53877 | 0.0 | 34.09 Other | | 0.03068 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.674729023568, Press = 60.2431819386102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.574 | 8.574 | 8.574 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 150.13799 150.13799 -0.3196888 -0.3196888 291.07058 291.07058 90298858 90298858 1.7835597 1.7835597 38000 150.62683 150.62683 -0.25751313 -0.25751313 291.896 291.896 1.0575886e+08 1.0575886e+08 1.5297321 1.5297321 Loop time of 1.66555 on 1 procs for 1000 steps with 4000 atoms Performance: 51.875 ns/day, 0.463 hours/ns, 600.404 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7904 | 0.7904 | 0.7904 | 0.0 | 47.46 Neigh | 0.23004 | 0.23004 | 0.23004 | 0.0 | 13.81 Comm | 0.014036 | 0.014036 | 0.014036 | 0.0 | 0.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.59423 | 0.59423 | 0.59423 | 0.0 | 35.68 Other | | 0.03679 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 910 Ave neighs/atom = 0.2275 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.68771122408, Press = 58.4731114883402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.012 | 9.012 | 9.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 150.62683 150.62683 -0.25751313 -0.25751313 291.896 291.896 1.0575886e+08 1.0575886e+08 1.5297321 1.5297321 39000 152.97576 152.97576 -0.25170436 -0.25170436 296.42892 296.42892 1.2389466e+08 1.2389466e+08 1.3237996 1.3237996 Loop time of 1.04015 on 1 procs for 1000 steps with 4000 atoms Performance: 83.065 ns/day, 0.289 hours/ns, 961.401 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48081 | 0.48081 | 0.48081 | 0.0 | 46.22 Neigh | 0.20198 | 0.20198 | 0.20198 | 0.0 | 19.42 Comm | 0.020084 | 0.020084 | 0.020084 | 0.0 | 1.93 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31788 | 0.31788 | 0.31788 | 0.0 | 30.56 Other | | 0.01936 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784 Ave neighs/atom = 0.196 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.725187705862, Press = 56.7999590676065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.4 | 9.4 | 9.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 152.97576 152.97576 -0.25170436 -0.25170436 296.42892 296.42892 1.2389466e+08 1.2389466e+08 1.3237996 1.3237996 40000 144.89332 144.89332 -0.29229227 -0.29229227 280.87141 280.87141 1.4502949e+08 1.4502949e+08 1.0668924 1.0668924 Loop time of 1.10738 on 1 procs for 1000 steps with 4000 atoms Performance: 78.022 ns/day, 0.308 hours/ns, 903.034 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5762 | 0.5762 | 0.5762 | 0.0 | 52.03 Neigh | 0.18594 | 0.18594 | 0.18594 | 0.0 | 16.79 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 1.04 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31811 | 0.31811 | 0.31811 | 0.0 | 28.73 Other | | 0.01554 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694 Ave neighs/atom = 0.1735 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.706456431098, Press = 55.2160193292268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.933 | 9.933 | 9.933 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 144.89332 144.89332 -0.29229227 -0.29229227 280.87141 280.87141 1.4502949e+08 1.4502949e+08 1.0668924 1.0668924 41000 149.5001 149.5001 -0.28176054 -0.28176054 289.76316 289.76316 1.6964904e+08 1.6964904e+08 0.93944722 0.93944722 Loop time of 1.40052 on 1 procs for 1000 steps with 4000 atoms Performance: 61.692 ns/day, 0.389 hours/ns, 714.022 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67129 | 0.67129 | 0.67129 | 0.0 | 47.93 Neigh | 0.28064 | 0.28064 | 0.28064 | 0.0 | 20.04 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 1.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.40172 | 0.40172 | 0.40172 | 0.0 | 28.68 Other | | 0.02324 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560 Ave neighs/atom = 0.14 Neighbor list builds = 49 Dangerous builds = 0 if "${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: 0:03:41