# 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 ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001019 secs variable mass_converted equal 39.948*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -190.03418 -190.03418 -320.89028 -320.89028 253.15 253.15 146059.08 146059.08 956.93931 956.93931 1000 -61.977535 -61.977535 -182.42515 -182.42515 233.01407 233.01407 200762.62 200762.62 1528.1175 1528.1175 Loop time of 29.7908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.534 | 28.534 | 28.534 | 0.0 | 95.78 Neigh | 0.69605 | 0.69605 | 0.69605 | 0.0 | 2.34 Comm | 0.098114 | 0.098114 | 0.098114 | 0.0 | 0.33 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.40941 | 0.40941 | 0.40941 | 0.0 | 1.37 Other | | 0.05298 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6542 ave 6542 max 6542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481908 ave 481908 max 481908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481908 Ave neighs/atom = 120.477 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -61.977535 -61.977535 -182.42515 -182.42515 233.01407 233.01407 200762.62 200762.62 1528.1175 1528.1175 2000 -6.322331 -6.322331 -135.5359 -135.5359 249.9724 249.9724 264894.91 264894.91 772.55385 772.55385 Loop time of 22.8017 on 1 procs for 1000 steps with 4000 atoms Performance: 3.789 ns/day, 6.334 hours/ns, 43.856 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.622 | 21.622 | 21.622 | 0.0 | 94.83 Neigh | 0.618 | 0.618 | 0.618 | 0.0 | 2.71 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.56 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.39454 | 0.39454 | 0.39454 | 0.0 | 1.73 Other | | 0.03843 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356258 ave 356258 max 356258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356258 Ave neighs/atom = 89.0645 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6.322331 -6.322331 -135.5359 -135.5359 249.9724 249.9724 264894.91 264894.91 772.55385 772.55385 3000 20.299943 20.299943 -110.47398 -110.47398 252.99103 252.99103 325362.72 325362.72 457.17769 457.17769 Loop time of 16.5546 on 1 procs for 1000 steps with 4000 atoms Performance: 5.219 ns/day, 4.598 hours/ns, 60.406 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.593 | 15.593 | 15.593 | 0.0 | 94.19 Neigh | 0.41763 | 0.41763 | 0.41763 | 0.0 | 2.52 Comm | 0.087434 | 0.087434 | 0.087434 | 0.0 | 0.53 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.4061 | 0.4061 | 0.4061 | 0.0 | 2.45 Other | | 0.05078 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292696 ave 292696 max 292696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292696 Ave neighs/atom = 73.174 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 20.299943 20.299943 -110.47398 -110.47398 252.99103 252.99103 325362.72 325362.72 457.17769 457.17769 4000 37.65585 37.65585 -93.19034 -93.19034 253.13083 253.13083 389457.45 389457.45 324.70919 324.70919 Loop time of 14.8115 on 1 procs for 1000 steps with 4000 atoms Performance: 5.833 ns/day, 4.114 hours/ns, 67.515 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 92.71 Neigh | 0.4687 | 0.4687 | 0.4687 | 0.0 | 3.16 Comm | 0.13014 | 0.13014 | 0.13014 | 0.0 | 0.88 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.44265 | 0.44265 | 0.44265 | 0.0 | 2.99 Other | | 0.03808 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241812 ave 241812 max 241812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241812 Ave neighs/atom = 60.453 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 37.65585 37.65585 -93.19034 -93.19034 253.13083 253.13083 389457.45 389457.45 324.70919 324.70919 5000 49.252923 49.252923 -79.12267 -79.12267 248.35129 248.35129 459905.17 459905.17 268.71759 268.71759 Loop time of 16.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.912 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 92.63 Neigh | 0.44066 | 0.44066 | 0.44066 | 0.0 | 2.73 Comm | 0.098655 | 0.098655 | 0.098655 | 0.0 | 0.61 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.62229 | 0.62229 | 0.62229 | 0.0 | 3.85 Other | | 0.02832 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206194 ave 206194 max 206194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206194 Ave neighs/atom = 51.5485 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 246.57064768756, Press = 267.520611455852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 49.252923 49.252923 -79.12267 -79.12267 248.35129 248.35129 459905.17 459905.17 268.71759 268.71759 6000 63.862526 63.862526 -68.64436 -68.64436 256.34356 256.34356 543968.16 543968.16 211.9419 211.9419 Loop time of 9.20347 on 1 procs for 1000 steps with 4000 atoms Performance: 9.388 ns/day, 2.557 hours/ns, 108.655 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4595 | 8.4595 | 8.4595 | 0.0 | 91.92 Neigh | 0.30045 | 0.30045 | 0.30045 | 0.0 | 3.26 Comm | 0.049188 | 0.049188 | 0.049188 | 0.0 | 0.53 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36967 | 0.36967 | 0.36967 | 0.0 | 4.02 Other | | 0.02465 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173720 ave 173720 max 173720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173720 Ave neighs/atom = 43.43 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812288381552, Press = 253.786041594104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 63.862526 63.862526 -68.64436 -68.64436 256.34356 256.34356 543968.16 543968.16 211.9419 211.9419 7000 73.681057 73.681057 -57.045959 -57.045959 252.90028 252.90028 642117.32 642117.32 188.99497 188.99497 Loop time of 8.99351 on 1 procs for 1000 steps with 4000 atoms Performance: 9.607 ns/day, 2.498 hours/ns, 111.191 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1247 | 8.1247 | 8.1247 | 0.0 | 90.34 Neigh | 0.33495 | 0.33495 | 0.33495 | 0.0 | 3.72 Comm | 0.079606 | 0.079606 | 0.079606 | 0.0 | 0.89 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.40426 | 0.40426 | 0.40426 | 0.0 | 4.50 Other | | 0.0499 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 36.7645 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968924664196, Press = 234.218166574337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 73.681057 73.681057 -57.045959 -57.045959 252.90028 252.90028 642117.32 642117.32 188.99497 188.99497 8000 82.147122 82.147122 -48.081225 -48.081225 251.93557 251.93557 754841.87 754841.87 166.55743 166.55743 Loop time of 9.25206 on 1 procs for 1000 steps with 4000 atoms Performance: 9.338 ns/day, 2.570 hours/ns, 108.084 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2228 | 8.2228 | 8.2228 | 0.0 | 88.88 Neigh | 0.33435 | 0.33435 | 0.33435 | 0.0 | 3.61 Comm | 0.081484 | 0.081484 | 0.081484 | 0.0 | 0.88 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.56412 | 0.56412 | 0.56412 | 0.0 | 6.10 Other | | 0.04926 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126636 ave 126636 max 126636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126636 Ave neighs/atom = 31.659 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.999598832084, Press = 215.223116252271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 82.147122 82.147122 -48.081225 -48.081225 251.93557 251.93557 754841.87 754841.87 166.55743 166.55743 9000 89.834118 89.834118 -40.774891 -40.774891 252.67198 252.67198 889232.68 889232.68 160.55486 160.55486 Loop time of 7.91286 on 1 procs for 1000 steps with 4000 atoms Performance: 10.919 ns/day, 2.198 hours/ns, 126.377 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0369 | 7.0369 | 7.0369 | 0.0 | 88.93 Neigh | 0.32807 | 0.32807 | 0.32807 | 0.0 | 4.15 Comm | 0.041117 | 0.041117 | 0.041117 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.45759 | 0.45759 | 0.45759 | 0.0 | 5.78 Other | | 0.04912 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3608 ave 3608 max 3608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107764 ave 107764 max 107764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107764 Ave neighs/atom = 26.941 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004591943939, Press = 199.954149111103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 89.834118 89.834118 -40.774891 -40.774891 252.67198 252.67198 889232.68 889232.68 160.55486 160.55486 10000 95.39993 95.39993 -35.724837 -35.724837 253.66975 253.66975 1046295.5 1046295.5 119.78757 119.78757 Loop time of 5.31507 on 1 procs for 1000 steps with 4000 atoms Performance: 16.256 ns/day, 1.476 hours/ns, 188.144 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6678 | 4.6678 | 4.6678 | 0.0 | 87.82 Neigh | 0.22177 | 0.22177 | 0.22177 | 0.0 | 4.17 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 0.72 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 6.63 Other | | 0.03458 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 22.999 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.044098807799, Press = 186.100068063919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 95.39993 95.39993 -35.724837 -35.724837 253.66975 253.66975 1046295.5 1046295.5 119.78757 119.78757 11000 100.4233 100.4233 -31.628035 -31.628035 255.46227 255.46227 1229238 1229238 103.03087 103.03087 Loop time of 6.61768 on 1 procs for 1000 steps with 4000 atoms Performance: 13.056 ns/day, 1.838 hours/ns, 151.110 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7824 | 5.7824 | 5.7824 | 0.0 | 87.38 Neigh | 0.25534 | 0.25534 | 0.25534 | 0.0 | 3.86 Comm | 0.074185 | 0.074185 | 0.074185 | 0.0 | 1.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.47055 | 0.47055 | 0.47055 | 0.0 | 7.11 Other | | 0.03516 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78278 ave 78278 max 78278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78278 Ave neighs/atom = 19.5695 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.98160715945, Press = 173.493857401608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 100.4233 100.4233 -31.628035 -31.628035 255.46227 255.46227 1229238 1229238 103.03087 103.03087 12000 102.06175 102.06175 -27.550604 -27.550604 250.7439 250.7439 1445275.6 1445275.6 87.196366 87.196366 Loop time of 5.72303 on 1 procs for 1000 steps with 4000 atoms Performance: 15.097 ns/day, 1.590 hours/ns, 174.733 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.834 | 4.834 | 4.834 | 0.0 | 84.47 Neigh | 0.26535 | 0.26535 | 0.26535 | 0.0 | 4.64 Comm | 0.086698 | 0.086698 | 0.086698 | 0.0 | 1.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47563 | 0.47563 | 0.47563 | 0.0 | 8.31 Other | | 0.06133 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66656 ave 66656 max 66656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66656 Ave neighs/atom = 16.664 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.856433910463, Press = 162.354799743713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 102.06175 102.06175 -27.550604 -27.550604 250.7439 250.7439 1445275.6 1445275.6 87.196366 87.196366 13000 105.42877 105.42877 -23.233312 -23.233312 248.90553 248.90553 1701887.3 1701887.3 74.025626 74.025626 Loop time of 6.62729 on 1 procs for 1000 steps with 4000 atoms Performance: 13.037 ns/day, 1.841 hours/ns, 150.891 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6084 | 5.6084 | 5.6084 | 0.0 | 84.63 Neigh | 0.34892 | 0.34892 | 0.34892 | 0.0 | 5.26 Comm | 0.044986 | 0.044986 | 0.044986 | 0.0 | 0.68 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.55365 | 0.55365 | 0.55365 | 0.0 | 8.35 Other | | 0.07123 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56652 ave 56652 max 56652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56652 Ave neighs/atom = 14.163 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.987165855871, Press = 152.437829799183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 105.42877 105.42877 -23.233312 -23.233312 248.90553 248.90553 1701887.3 1701887.3 74.025626 74.025626 14000 110.80096 110.80096 -19.934355 -19.934355 252.91633 252.91633 1999412.4 1999412.4 64.387789 64.387789 Loop time of 4.88116 on 1 procs for 1000 steps with 4000 atoms Performance: 17.701 ns/day, 1.356 hours/ns, 204.869 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.047 | 4.047 | 4.047 | 0.0 | 82.91 Neigh | 0.23661 | 0.23661 | 0.23661 | 0.0 | 4.85 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 2.09 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.43017 | 0.43017 | 0.43017 | 0.0 | 8.81 Other | | 0.06522 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2528 ave 2528 max 2528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 12.134 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894455149086, Press = 143.252839124073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 110.80096 110.80096 -19.934355 -19.934355 252.91633 252.91633 1999412.4 1999412.4 64.387789 64.387789 15000 113.55388 113.55388 -16.954457 -16.954457 252.47722 252.47722 2355814.5 2355814.5 54.664645 54.664645 Loop time of 3.23833 on 1 procs for 1000 steps with 4000 atoms Performance: 26.680 ns/day, 0.900 hours/ns, 308.801 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5932 | 2.5932 | 2.5932 | 0.0 | 80.08 Neigh | 0.16189 | 0.16189 | 0.16189 | 0.0 | 5.00 Comm | 0.029381 | 0.029381 | 0.029381 | 0.0 | 0.91 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.41906 | 0.41906 | 0.41906 | 0.0 | 12.94 Other | | 0.0348 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41386 ave 41386 max 41386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41386 Ave neighs/atom = 10.3465 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.940172694221, Press = 135.068917781404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 113.55388 113.55388 -16.954457 -16.954457 252.47722 252.47722 2355814.5 2355814.5 54.664645 54.664645 16000 115.66795 115.66795 -14.483756 -14.483756 251.78731 251.78731 2771943.4 2771943.4 46.70926 46.70926 Loop time of 4.21305 on 1 procs for 1000 steps with 4000 atoms Performance: 20.508 ns/day, 1.170 hours/ns, 237.358 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.427 | 3.427 | 3.427 | 0.0 | 81.34 Neigh | 0.25731 | 0.25731 | 0.25731 | 0.0 | 6.11 Comm | 0.065788 | 0.065788 | 0.065788 | 0.0 | 1.56 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.44156 | 0.44156 | 0.44156 | 0.0 | 10.48 Other | | 0.0213 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 8.875 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.026585133321, Press = 127.499779624731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 115.66795 115.66795 -14.483756 -14.483756 251.78731 251.78731 2771943.4 2771943.4 46.70926 46.70926 17000 117.19523 117.19523 -12.651263 -12.651263 251.19684 251.19684 3263949 3263949 40.568669 40.568669 Loop time of 3.70523 on 1 procs for 1000 steps with 4000 atoms Performance: 23.318 ns/day, 1.029 hours/ns, 269.889 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9533 | 2.9533 | 2.9533 | 0.0 | 79.71 Neigh | 0.18027 | 0.18027 | 0.18027 | 0.0 | 4.87 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 1.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.51239 | 0.51239 | 0.51239 | 0.0 | 13.83 Other | | 0.02113 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30282 ave 30282 max 30282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30282 Ave neighs/atom = 7.5705 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942931954802, Press = 120.603292054353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 117.19523 117.19523 -12.651263 -12.651263 251.19684 251.19684 3263949 3263949 40.568669 40.568669 18000 119.46281 119.46281 -10.450991 -10.450991 251.32707 251.32707 3838581.7 3838581.7 34.591598 34.591598 Loop time of 2.79099 on 1 procs for 1000 steps with 4000 atoms Performance: 30.957 ns/day, 0.775 hours/ns, 358.296 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1473 | 2.1473 | 2.1473 | 0.0 | 76.94 Neigh | 0.18943 | 0.18943 | 0.18943 | 0.0 | 6.79 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 1.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.37513 | 0.37513 | 0.37513 | 0.0 | 13.44 Other | | 0.04692 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1950 ave 1950 max 1950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25506 ave 25506 max 25506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25506 Ave neighs/atom = 6.3765 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.857027553732, Press = 114.236146199766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.368 | 6.368 | 6.368 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 119.46281 119.46281 -10.450991 -10.450991 251.32707 251.32707 3838581.7 3838581.7 34.591598 34.591598 19000 120.72063 120.72063 -8.8218334 -8.8218334 250.60868 250.60868 4519130.6 4519130.6 29.285725 29.285725 Loop time of 2.77923 on 1 procs for 1000 steps with 4000 atoms Performance: 31.088 ns/day, 0.772 hours/ns, 359.812 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1303 | 2.1303 | 2.1303 | 0.0 | 76.65 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 6.68 Comm | 0.034531 | 0.034531 | 0.034531 | 0.0 | 1.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39487 | 0.39487 | 0.39487 | 0.0 | 14.21 Other | | 0.03384 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22088 ave 22088 max 22088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22088 Ave neighs/atom = 5.522 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.876741331539, Press = 108.408793377187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.395 | 6.395 | 6.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 120.72063 120.72063 -8.8218334 -8.8218334 250.60868 250.60868 4519130.6 4519130.6 29.285725 29.285725 20000 122.70666 122.70666 -7.7005051 -7.7005051 252.28151 252.28151 5318489.5 5318489.5 25.082734 25.082734 Loop time of 2.70936 on 1 procs for 1000 steps with 4000 atoms Performance: 31.889 ns/day, 0.753 hours/ns, 369.091 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9801 | 1.9801 | 1.9801 | 0.0 | 73.09 Neigh | 0.1837 | 0.1837 | 0.1837 | 0.0 | 6.78 Comm | 0.075888 | 0.075888 | 0.075888 | 0.0 | 2.80 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.44858 | 0.44858 | 0.44858 | 0.0 | 16.56 Other | | 0.021 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18678 ave 18678 max 18678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18678 Ave neighs/atom = 4.6695 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912271431714, Press = 103.042433314523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.425 | 6.425 | 6.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 122.70666 122.70666 -7.7005051 -7.7005051 252.28151 252.28151 5318489.5 5318489.5 25.082734 25.082734 21000 123.43268 123.43268 -6.2427812 -6.2427812 250.86597 250.86597 6258255.4 6258255.4 21.615144 21.615144 Loop time of 2.44443 on 1 procs for 1000 steps with 4000 atoms Performance: 35.346 ns/day, 0.679 hours/ns, 409.093 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6995 | 1.6995 | 1.6995 | 0.0 | 69.52 Neigh | 0.16374 | 0.16374 | 0.16374 | 0.0 | 6.70 Comm | 0.061061 | 0.061061 | 0.061061 | 0.0 | 2.50 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46131 | 0.46131 | 0.46131 | 0.0 | 18.87 Other | | 0.0588 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1621 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15750 ave 15750 max 15750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15750 Ave neighs/atom = 3.9375 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.86269204376, Press = 98.0933983600146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 123.43268 123.43268 -6.2427812 -6.2427812 250.86597 250.86597 6258255.4 6258255.4 21.615144 21.615144 22000 124.10974 124.10974 -5.8392536 -5.8392536 251.39514 251.39514 7363724.2 7363724.2 18.23747 18.23747 Loop time of 2.28024 on 1 procs for 1000 steps with 4000 atoms Performance: 37.891 ns/day, 0.633 hours/ns, 438.551 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6405 | 1.6405 | 1.6405 | 0.0 | 71.95 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 4.92 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 1.56 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45772 | 0.45772 | 0.45772 | 0.0 | 20.07 Other | | 0.03403 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13274 ave 13274 max 13274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13274 Ave neighs/atom = 3.3185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808884484679, Press = 93.5222358998567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.476 | 6.476 | 6.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 124.10974 124.10974 -5.8392536 -5.8392536 251.39514 251.39514 7363724.2 7363724.2 18.23747 18.23747 23000 125.75478 125.75478 -4.8805975 -4.8805975 252.723 252.723 8666624.9 8666624.9 15.633622 15.633622 Loop time of 1.83071 on 1 procs for 1000 steps with 4000 atoms Performance: 47.195 ns/day, 0.509 hours/ns, 546.236 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.276 | 1.276 | 1.276 | 0.0 | 69.70 Neigh | 0.10735 | 0.10735 | 0.10735 | 0.0 | 5.86 Comm | 0.039193 | 0.039193 | 0.039193 | 0.0 | 2.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 19.93 Other | | 0.04317 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11430 ave 11430 max 11430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11430 Ave neighs/atom = 2.8575 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.754539921102, Press = 89.2988879838767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.514 | 6.514 | 6.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 125.75478 125.75478 -4.8805975 -4.8805975 252.723 252.723 8666624.9 8666624.9 15.633622 15.633622 24000 126.09806 126.09806 -3.8665924 -3.8665924 251.42543 251.42543 10191035 10191035 13.363853 13.363853 Loop time of 2.31739 on 1 procs for 1000 steps with 4000 atoms Performance: 37.283 ns/day, 0.644 hours/ns, 431.520 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4897 | 1.4897 | 1.4897 | 0.0 | 64.28 Neigh | 0.15675 | 0.15675 | 0.15675 | 0.0 | 6.76 Comm | 0.068673 | 0.068673 | 0.068673 | 0.0 | 2.96 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.5611 | 0.5611 | 0.5611 | 0.0 | 24.21 Other | | 0.04116 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9478 ave 9478 max 9478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9478 Ave neighs/atom = 2.3695 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.703462693149, Press = 85.3806074320231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.556 | 6.556 | 6.556 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 126.09806 126.09806 -3.8665924 -3.8665924 251.42543 251.42543 10191035 10191035 13.363853 13.363853 25000 126.70764 126.70764 -3.1761867 -3.1761867 251.26907 251.26907 11980475 11980475 11.366237 11.366237 Loop time of 2.16753 on 1 procs for 1000 steps with 4000 atoms Performance: 39.861 ns/day, 0.602 hours/ns, 461.356 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 65.27 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 4.94 Comm | 0.032864 | 0.032864 | 0.032864 | 0.0 | 1.52 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.59299 | 0.59299 | 0.59299 | 0.0 | 27.36 Other | | 0.01979 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7996 Ave neighs/atom = 1.999 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.659578062263, Press = 81.7456317389423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.70764 126.70764 -3.1761867 -3.1761867 251.26907 251.26907 11980475 11980475 11.366237 11.366237 26000 127.43196 127.43196 -2.8702342 -2.8702342 252.07843 252.07843 14091387 14091387 9.780969 9.780969 Loop time of 2.1004 on 1 procs for 1000 steps with 4000 atoms Performance: 41.135 ns/day, 0.583 hours/ns, 476.100 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 66.63 Neigh | 0.20135 | 0.20135 | 0.20135 | 0.0 | 9.59 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.44923 | 0.44923 | 0.44923 | 0.0 | 21.39 Other | | 0.03227 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1206 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 1.728 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.623334595571, Press = 78.3730218143565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.68 | 6.68 | 6.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.43196 127.43196 -2.8702342 -2.8702342 252.07843 252.07843 14091387 14091387 9.780969 9.780969 27000 127.01197 127.01197 -2.4711546 -2.4711546 250.49389 250.49389 16564314 16564314 8.3386514 8.3386514 Loop time of 2.03927 on 1 procs for 1000 steps with 4000 atoms Performance: 42.368 ns/day, 0.566 hours/ns, 490.372 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2783 | 1.2783 | 1.2783 | 0.0 | 62.68 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 5.89 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 0.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.56592 | 0.56592 | 0.56592 | 0.0 | 27.75 Other | | 0.05731 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5910 Ave neighs/atom = 1.4775 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.598943311057, Press = 75.233663383042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.737 | 6.737 | 6.737 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.01197 127.01197 -2.4711546 -2.4711546 250.49389 250.49389 16564314 16564314 8.3386514 8.3386514 28000 127.92169 127.92169 -2.1515872 -2.1515872 251.63557 251.63557 19476981 19476981 7.0550532 7.0550532 Loop time of 1.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 46.295 ns/day, 0.518 hours/ns, 535.819 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 62.99 Neigh | 0.117 | 0.117 | 0.117 | 0.0 | 6.27 Comm | 0.04274 | 0.04274 | 0.04274 | 0.0 | 2.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.4861 | 0.4861 | 0.4861 | 0.0 | 26.05 Other | | 0.04478 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5060 Ave neighs/atom = 1.265 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.611026591981, Press = 72.3105859036703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.799 | 6.799 | 6.799 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 127.92169 127.92169 -2.1515872 -2.1515872 251.63557 251.63557 19476981 19476981 7.0550532 7.0550532 29000 128.62161 128.62161 -1.7190498 -1.7190498 252.15284 252.15284 22895279 22895279 6.0011183 6.0011183 Loop time of 1.77115 on 1 procs for 1000 steps with 4000 atoms Performance: 48.782 ns/day, 0.492 hours/ns, 564.603 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 60.13 Neigh | 0.16239 | 0.16239 | 0.16239 | 0.0 | 9.17 Comm | 0.015589 | 0.015589 | 0.015589 | 0.0 | 0.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47083 | 0.47083 | 0.47083 | 0.0 | 26.58 Other | | 0.05726 | | | 3.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1003 ave 1003 max 1003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4270 Ave neighs/atom = 1.0675 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.640934875148, Press = 69.5823728131552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.901 | 6.901 | 6.901 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 128.62161 128.62161 -1.7190498 -1.7190498 252.15284 252.15284 22895279 22895279 6.0011183 6.0011183 30000 129.438 129.438 -1.4177706 -1.4177706 253.14936 253.14936 26909257 26909257 5.1502019 5.1502019 Loop time of 1.96694 on 1 procs for 1000 steps with 4000 atoms Performance: 43.926 ns/day, 0.546 hours/ns, 508.403 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1866 | 1.1866 | 1.1866 | 0.0 | 60.33 Neigh | 0.12542 | 0.12542 | 0.12542 | 0.0 | 6.38 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 0.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.60838 | 0.60838 | 0.60838 | 0.0 | 30.93 Other | | 0.03105 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3626 ave 3626 max 3626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3626 Ave neighs/atom = 0.9065 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.660557218102, Press = 67.0333290338446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.015 | 7.015 | 7.015 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.438 129.438 -1.4177706 -1.4177706 253.14936 253.14936 26909257 26909257 5.1502019 5.1502019 31000 131.65163 131.65163 -1.106358 -1.106358 256.82933 256.82933 31620086 31620086 4.4410565 4.4410565 Loop time of 1.79163 on 1 procs for 1000 steps with 4000 atoms Performance: 48.224 ns/day, 0.498 hours/ns, 558.151 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 60.11 Neigh | 0.13763 | 0.13763 | 0.13763 | 0.0 | 7.68 Comm | 0.046314 | 0.046314 | 0.046314 | 0.0 | 2.58 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45541 | 0.45541 | 0.45541 | 0.0 | 25.42 Other | | 0.07536 | | | 4.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3148 Ave neighs/atom = 0.787 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.678752417913, Press = 64.6478754724829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.141 | 7.141 | 7.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.65163 131.65163 -1.106358 -1.106358 256.82933 256.82933 31620086 31620086 4.4410565 4.4410565 32000 131.78874 131.78874 -0.9128507 -0.9128507 256.72023 256.72023 37156103 37156103 3.8255358 3.8255358 Loop time of 1.84192 on 1 procs for 1000 steps with 4000 atoms Performance: 46.908 ns/day, 0.512 hours/ns, 542.911 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98606 | 0.98606 | 0.98606 | 0.0 | 53.53 Neigh | 0.22723 | 0.22723 | 0.22723 | 0.0 | 12.34 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.56932 | 0.56932 | 0.56932 | 0.0 | 30.91 Other | | 0.04432 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606 Ave neighs/atom = 0.6515 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.729121809191, Press = 62.4127925157937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.279 | 7.279 | 7.279 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.78874 131.78874 -0.9128507 -0.9128507 256.72023 256.72023 37156103 37156103 3.8255358 3.8255358 33000 128.62612 128.62612 -0.82331669 -0.82331669 250.4287 250.4287 43645196 43645196 3.1665785 3.1665785 Loop time of 1.77526 on 1 procs for 1000 steps with 4000 atoms Performance: 48.669 ns/day, 0.493 hours/ns, 563.296 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 59.04 Neigh | 0.19295 | 0.19295 | 0.19295 | 0.0 | 10.87 Comm | 0.02738 | 0.02738 | 0.02738 | 0.0 | 1.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45738 | 0.45738 | 0.45738 | 0.0 | 25.76 Other | | 0.04934 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2184 ave 2184 max 2184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2184 Ave neighs/atom = 0.546 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.756815910767, Press = 60.3151350350637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.485 | 7.485 | 7.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 128.62612 128.62612 -0.82331669 -0.82331669 250.4287 250.4287 43645196 43645196 3.1665785 3.1665785 34000 128.64411 128.64411 -0.61356559 -0.61356559 250.05775 250.05775 51237702 51237702 2.7006852 2.7006852 Loop time of 1.06103 on 1 procs for 1000 steps with 4000 atoms Performance: 81.430 ns/day, 0.295 hours/ns, 942.477 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57367 | 0.57367 | 0.57367 | 0.0 | 54.07 Neigh | 0.10271 | 0.10271 | 0.10271 | 0.0 | 9.68 Comm | 0.014258 | 0.014258 | 0.014258 | 0.0 | 1.34 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35252 | 0.35252 | 0.35252 | 0.0 | 33.22 Other | | 0.01783 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1876 ave 1876 max 1876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1876 Ave neighs/atom = 0.469 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.783233004959, Press = 58.3438526823226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.655 | 7.655 | 7.655 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.64411 128.64411 -0.61356559 -0.61356559 250.05775 250.05775 51237702 51237702 2.7006852 2.7006852 35000 129.39772 129.39772 -0.63433288 -0.63433288 251.55583 251.55583 60110293 60110293 2.3031959 2.3031959 Loop time of 1.27471 on 1 procs for 1000 steps with 4000 atoms Performance: 67.780 ns/day, 0.354 hours/ns, 784.493 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67273 | 0.67273 | 0.67273 | 0.0 | 52.78 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 8.82 Comm | 0.013723 | 0.013723 | 0.013723 | 0.0 | 1.08 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.45782 | 0.45782 | 0.45782 | 0.0 | 35.92 Other | | 0.01791 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 719 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 0.395 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.796580069259, Press = 56.4888634817927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.841 | 7.841 | 7.841 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 129.39772 129.39772 -0.63433288 -0.63433288 251.55583 251.55583 60110293 60110293 2.3031959 2.3031959 36000 129.76093 129.76093 -0.49969059 -0.49969059 251.99801 251.99801 70542187 70542187 1.9710799 1.9710799 Loop time of 1.14244 on 1 procs for 1000 steps with 4000 atoms Performance: 75.628 ns/day, 0.317 hours/ns, 875.323 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61882 | 0.61882 | 0.61882 | 0.0 | 54.17 Neigh | 0.16377 | 0.16377 | 0.16377 | 0.0 | 14.33 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 1.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3153 | 0.3153 | 0.3153 | 0.0 | 27.60 Other | | 0.03105 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1386 ave 1386 max 1386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1386 Ave neighs/atom = 0.3465 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81075232625, Press = 54.7416003108965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.112 | 8.112 | 8.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.76093 129.76093 -0.49969059 -0.49969059 251.99801 251.99801 70542187 70542187 1.9710799 1.9710799 37000 130.68884 130.68884 -0.48921722 -0.48921722 253.77285 253.77285 82687537 82687537 1.6898559 1.6898559 Loop time of 1.07702 on 1 procs for 1000 steps with 4000 atoms Performance: 80.221 ns/day, 0.299 hours/ns, 928.487 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51133 | 0.51133 | 0.51133 | 0.0 | 47.48 Neigh | 0.12949 | 0.12949 | 0.12949 | 0.0 | 12.02 Comm | 0.012965 | 0.012965 | 0.012965 | 0.0 | 1.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39702 | 0.39702 | 0.39702 | 0.0 | 36.86 Other | | 0.02618 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 659 ave 659 max 659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182 Ave neighs/atom = 0.2955 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.782530338701, Press = 53.0928595248386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.413 | 8.413 | 8.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.68884 130.68884 -0.48921722 -0.48921722 253.77285 253.77285 82687537 82687537 1.6898559 1.6898559 38000 132.49485 132.49485 -0.38199043 -0.38199043 257.05925 257.05925 96952710 96952710 1.4600194 1.4600194 Loop time of 1.05692 on 1 procs for 1000 steps with 4000 atoms Performance: 81.747 ns/day, 0.294 hours/ns, 946.146 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48438 | 0.48438 | 0.48438 | 0.0 | 45.83 Neigh | 0.15482 | 0.15482 | 0.15482 | 0.0 | 14.65 Comm | 0.012947 | 0.012947 | 0.012947 | 0.0 | 1.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38769 | 0.38769 | 0.38769 | 0.0 | 36.68 Other | | 0.01704 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1008 Ave neighs/atom = 0.252 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.785835175773, Press = 51.5359776902244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.743 | 8.743 | 8.743 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 132.49485 132.49485 -0.38199043 -0.38199043 257.05925 257.05925 96952710 96952710 1.4600194 1.4600194 39000 127.372 127.372 -0.34232 -0.34232 247.07202 247.07202 1.1364847e+08 1.1364847e+08 1.1954911 1.1954911 Loop time of 1.06634 on 1 procs for 1000 steps with 4000 atoms Performance: 81.024 ns/day, 0.296 hours/ns, 937.783 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51486 | 0.51486 | 0.51486 | 0.0 | 48.28 Neigh | 0.16399 | 0.16399 | 0.16399 | 0.0 | 15.38 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 1.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.34479 | 0.34479 | 0.34479 | 0.0 | 32.33 Other | | 0.02971 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 599 ave 599 max 599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798 Ave neighs/atom = 0.1995 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.787589038387, Press = 50.0636539103448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.202 | 9.202 | 9.202 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 127.372 127.372 -0.34232 -0.34232 247.07202 247.07202 1.1364847e+08 1.1364847e+08 1.1954911 1.1954911 40000 130.22045 130.22045 -0.2497946 -0.2497946 252.40354 252.40354 1.3306486e+08 1.3306486e+08 1.0449089 1.0449089 Loop time of 1.32973 on 1 procs for 1000 steps with 4000 atoms Performance: 64.976 ns/day, 0.369 hours/ns, 752.034 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66068 | 0.66068 | 0.66068 | 0.0 | 49.69 Neigh | 0.17382 | 0.17382 | 0.17382 | 0.0 | 13.07 Comm | 0.012092 | 0.012092 | 0.012092 | 0.0 | 0.91 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.46713 | 0.46713 | 0.46713 | 0.0 | 35.13 Other | | 0.01597 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 0.1745 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.76024425577, Press = 48.6694956866046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.606 | 9.606 | 9.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 130.22045 130.22045 -0.2497946 -0.2497946 252.40354 252.40354 1.3306486e+08 1.3306486e+08 1.0449089 1.0449089 41000 130.49158 130.49158 -0.25722194 -0.25722194 252.94243 252.94243 1.5590395e+08 1.5590395e+08 0.8946361 0.8946361 Loop time of 1.00133 on 1 procs for 1000 steps with 4000 atoms Performance: 86.285 ns/day, 0.278 hours/ns, 998.671 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45815 | 0.45815 | 0.45815 | 0.0 | 45.75 Neigh | 0.19803 | 0.19803 | 0.19803 | 0.0 | 19.78 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 1.26 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31609 | 0.31609 | 0.31609 | 0.0 | 31.57 Other | | 0.01643 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638 ave 638 max 638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638 Ave neighs/atom = 0.1595 Neighbor list builds = 50 Dangerous builds = 0 if "${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 155903947.248932 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:40