# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -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 30.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.933 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.062 | 29.062 | 29.062 | 0.0 | 95.71 Neigh | 0.71444 | 0.71444 | 0.71444 | 0.0 | 2.35 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.41778 | 0.41778 | 0.41778 | 0.0 | 1.38 Other | | 0.03933 | | | 0.13 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -61.977535 -61.977535 -182.42515 -182.42515 233.01407 233.01407 200762.62 200762.62 1528.1175 1528.1175 2000 -6.322331 -6.322331 -135.5359 -135.5359 249.9724 249.9724 264894.91 264894.91 772.55385 772.55385 Loop time of 22.4486 on 1 procs for 1000 steps with 4000 atoms Performance: 3.849 ns/day, 6.236 hours/ns, 44.546 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.233 | 21.233 | 21.233 | 0.0 | 94.59 Neigh | 0.67582 | 0.67582 | 0.67582 | 0.0 | 3.01 Comm | 0.04378 | 0.04378 | 0.04378 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45719 | 0.45719 | 0.45719 | 0.0 | 2.04 Other | | 0.03838 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5907 ave 5907 max 5907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356258 ave 356258 max 356258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356258 Ave neighs/atom = 89.0645 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6.322331 -6.322331 -135.5359 -135.5359 249.9724 249.9724 264894.91 264894.91 772.55385 772.55385 3000 20.299943 20.299943 -110.47398 -110.47398 252.99103 252.99103 325362.72 325362.72 457.17769 457.17769 Loop time of 18.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.053 hours/ns, 54.974 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.037 | 17.037 | 17.037 | 0.0 | 93.66 Neigh | 0.47357 | 0.47357 | 0.47357 | 0.0 | 2.60 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54174 | 0.54174 | 0.54174 | 0.0 | 2.98 Other | | 0.0381 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292696 ave 292696 max 292696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292696 Ave neighs/atom = 73.174 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 20.299943 20.299943 -110.47398 -110.47398 252.99103 252.99103 325362.72 325362.72 457.17769 457.17769 4000 37.65585 37.65585 -93.19034 -93.19034 253.13083 253.13083 389457.45 389457.45 324.70919 324.70919 Loop time of 14.9981 on 1 procs for 1000 steps with 4000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.675 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.061 | 14.061 | 14.061 | 0.0 | 93.75 Neigh | 0.37754 | 0.37754 | 0.37754 | 0.0 | 2.52 Comm | 0.097773 | 0.097773 | 0.097773 | 0.0 | 0.65 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.40412 | 0.40412 | 0.40412 | 0.0 | 2.69 Other | | 0.05759 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241812 ave 241812 max 241812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241812 Ave neighs/atom = 60.453 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 37.65585 37.65585 -93.19034 -93.19034 253.13083 253.13083 389457.45 389457.45 324.70919 324.70919 5000 49.252923 49.252923 -79.12267 -79.12267 248.35129 248.35129 459905.17 459905.17 268.71759 268.71759 Loop time of 13.4966 on 1 procs for 1000 steps with 4000 atoms Performance: 6.402 ns/day, 3.749 hours/ns, 74.093 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.593 | 12.593 | 12.593 | 0.0 | 93.31 Neigh | 0.393 | 0.393 | 0.393 | 0.0 | 2.91 Comm | 0.095417 | 0.095417 | 0.095417 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37649 | 0.37649 | 0.37649 | 0.0 | 2.79 Other | | 0.03844 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206194 ave 206194 max 206194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206194 Ave neighs/atom = 51.5485 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 246.57064768756, Press = 267.520611455852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 49.252923 49.252923 -79.12267 -79.12267 248.35129 248.35129 459905.17 459905.17 268.71759 268.71759 6000 63.862526 63.862526 -68.64436 -68.64436 256.34356 256.34356 543968.16 543968.16 211.9419 211.9419 Loop time of 11.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 7.532 ns/day, 3.186 hours/ns, 87.177 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 89.60 Neigh | 0.36411 | 0.36411 | 0.36411 | 0.0 | 3.17 Comm | 0.17307 | 0.17307 | 0.17307 | 0.0 | 1.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.63914 | 0.63914 | 0.63914 | 0.0 | 5.57 Other | | 0.01712 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173720 ave 173720 max 173720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173720 Ave neighs/atom = 43.43 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812288381552, Press = 253.786041594104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 63.862526 63.862526 -68.64436 -68.64436 256.34356 256.34356 543968.16 543968.16 211.9419 211.9419 7000 73.681057 73.681057 -57.045959 -57.045959 252.90028 252.90028 642117.32 642117.32 188.99497 188.99497 Loop time of 10.389 on 1 procs for 1000 steps with 4000 atoms Performance: 8.317 ns/day, 2.886 hours/ns, 96.256 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5676 | 9.5676 | 9.5676 | 0.0 | 92.09 Neigh | 0.32419 | 0.32419 | 0.32419 | 0.0 | 3.12 Comm | 0.071021 | 0.071021 | 0.071021 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36917 | 0.36917 | 0.36917 | 0.0 | 3.55 Other | | 0.05691 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 36.7645 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968924664196, Press = 234.218166574337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 73.681057 73.681057 -57.045959 -57.045959 252.90028 252.90028 642117.32 642117.32 188.99497 188.99497 8000 82.147122 82.147122 -48.081225 -48.081225 251.93557 251.93557 754841.87 754841.87 166.55743 166.55743 Loop time of 8.34673 on 1 procs for 1000 steps with 4000 atoms Performance: 10.351 ns/day, 2.319 hours/ns, 119.807 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5598 | 7.5598 | 7.5598 | 0.0 | 90.57 Neigh | 0.30473 | 0.30473 | 0.30473 | 0.0 | 3.65 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 1.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29622 | 0.29622 | 0.29622 | 0.0 | 3.55 Other | | 0.05682 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126636 ave 126636 max 126636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126636 Ave neighs/atom = 31.659 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.999598832084, Press = 215.223116252271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 82.147122 82.147122 -48.081225 -48.081225 251.93557 251.93557 754841.87 754841.87 166.55743 166.55743 9000 89.834118 89.834118 -40.774891 -40.774891 252.67198 252.67198 889232.68 889232.68 160.55486 160.55486 Loop time of 7.97295 on 1 procs for 1000 steps with 4000 atoms Performance: 10.837 ns/day, 2.215 hours/ns, 125.424 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0963 | 7.0963 | 7.0963 | 0.0 | 89.00 Neigh | 0.31368 | 0.31368 | 0.31368 | 0.0 | 3.93 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4383 | 0.4383 | 0.4383 | 0.0 | 5.50 Other | | 0.09668 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3608 ave 3608 max 3608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107764 ave 107764 max 107764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107764 Ave neighs/atom = 26.941 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004591943939, Press = 199.954149111103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 89.834118 89.834118 -40.774891 -40.774891 252.67198 252.67198 889232.68 889232.68 160.55486 160.55486 10000 95.39993 95.39993 -35.724837 -35.724837 253.66975 253.66975 1046295.5 1046295.5 119.78757 119.78757 Loop time of 6.44869 on 1 procs for 1000 steps with 4000 atoms Performance: 13.398 ns/day, 1.791 hours/ns, 155.070 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5492 | 5.5492 | 5.5492 | 0.0 | 86.05 Neigh | 0.28029 | 0.28029 | 0.28029 | 0.0 | 4.35 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 1.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43734 | 0.43734 | 0.43734 | 0.0 | 6.78 Other | | 0.056 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 22.999 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.044098807799, Press = 186.100068063919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 95.39993 95.39993 -35.724837 -35.724837 253.66975 253.66975 1046295.5 1046295.5 119.78757 119.78757 11000 100.4233 100.4233 -31.628035 -31.628035 255.46227 255.46227 1229238 1229238 103.03087 103.03087 Loop time of 5.92798 on 1 procs for 1000 steps with 4000 atoms Performance: 14.575 ns/day, 1.647 hours/ns, 168.692 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0736 | 5.0736 | 5.0736 | 0.0 | 85.59 Neigh | 0.24956 | 0.24956 | 0.24956 | 0.0 | 4.21 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 2.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44953 | 0.44953 | 0.44953 | 0.0 | 7.58 Other | | 0.03616 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78278 ave 78278 max 78278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78278 Ave neighs/atom = 19.5695 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.98160715945, Press = 173.493857401608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 100.4233 100.4233 -31.628035 -31.628035 255.46227 255.46227 1229238 1229238 103.03087 103.03087 12000 102.06175 102.06175 -27.550604 -27.550604 250.7439 250.7439 1445275.6 1445275.6 87.196366 87.196366 Loop time of 5.44429 on 1 procs for 1000 steps with 4000 atoms Performance: 15.870 ns/day, 1.512 hours/ns, 183.679 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7472 | 4.7472 | 4.7472 | 0.0 | 87.20 Neigh | 0.20381 | 0.20381 | 0.20381 | 0.0 | 3.74 Comm | 0.042742 | 0.042742 | 0.042742 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39478 | 0.39478 | 0.39478 | 0.0 | 7.25 Other | | 0.05569 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66656 ave 66656 max 66656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66656 Ave neighs/atom = 16.664 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.856433910463, Press = 162.354799743713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 102.06175 102.06175 -27.550604 -27.550604 250.7439 250.7439 1445275.6 1445275.6 87.196366 87.196366 13000 105.42877 105.42877 -23.233312 -23.233312 248.90553 248.90553 1701887.3 1701887.3 74.025626 74.025626 Loop time of 4.61819 on 1 procs for 1000 steps with 4000 atoms Performance: 18.709 ns/day, 1.283 hours/ns, 216.535 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9078 | 3.9078 | 3.9078 | 0.0 | 84.62 Neigh | 0.21704 | 0.21704 | 0.21704 | 0.0 | 4.70 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41655 | 0.41655 | 0.41655 | 0.0 | 9.02 Other | | 0.05539 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2674 ave 2674 max 2674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56652 ave 56652 max 56652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56652 Ave neighs/atom = 14.163 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.987165855871, Press = 152.437829799183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 105.42877 105.42877 -23.233312 -23.233312 248.90553 248.90553 1701887.3 1701887.3 74.025626 74.025626 14000 110.80096 110.80096 -19.934355 -19.934355 252.91633 252.91633 1999412.4 1999412.4 64.387789 64.387789 Loop time of 3.85297 on 1 procs for 1000 steps with 4000 atoms Performance: 22.424 ns/day, 1.070 hours/ns, 259.540 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3288 | 3.3288 | 3.3288 | 0.0 | 86.40 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 2.95 Comm | 0.040581 | 0.040581 | 0.040581 | 0.0 | 1.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33506 | 0.33506 | 0.33506 | 0.0 | 8.70 Other | | 0.03494 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2528 ave 2528 max 2528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48536 ave 48536 max 48536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48536 Ave neighs/atom = 12.134 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894455149086, Press = 143.252839124073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 110.80096 110.80096 -19.934355 -19.934355 252.91633 252.91633 1999412.4 1999412.4 64.387789 64.387789 15000 113.55388 113.55388 -16.954457 -16.954457 252.47722 252.47722 2355814.5 2355814.5 54.664645 54.664645 Loop time of 4.18059 on 1 procs for 1000 steps with 4000 atoms Performance: 20.667 ns/day, 1.161 hours/ns, 239.201 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2811 | 3.2811 | 3.2811 | 0.0 | 78.49 Neigh | 0.20764 | 0.20764 | 0.20764 | 0.0 | 4.97 Comm | 0.059894 | 0.059894 | 0.059894 | 0.0 | 1.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.61645 | 0.61645 | 0.61645 | 0.0 | 14.75 Other | | 0.01544 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41386 ave 41386 max 41386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41386 Ave neighs/atom = 10.3465 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.940172694221, Press = 135.068917781404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 113.55388 113.55388 -16.954457 -16.954457 252.47722 252.47722 2355814.5 2355814.5 54.664645 54.664645 16000 115.66795 115.66795 -14.483756 -14.483756 251.78731 251.78731 2771943.4 2771943.4 46.70926 46.70926 Loop time of 3.29952 on 1 procs for 1000 steps with 4000 atoms Performance: 26.186 ns/day, 0.917 hours/ns, 303.074 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.606 | 2.606 | 2.606 | 0.0 | 78.98 Neigh | 0.14299 | 0.14299 | 0.14299 | 0.0 | 4.33 Comm | 0.059199 | 0.059199 | 0.059199 | 0.0 | 1.79 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45715 | 0.45715 | 0.45715 | 0.0 | 13.86 Other | | 0.03412 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35500 ave 35500 max 35500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35500 Ave neighs/atom = 8.875 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.026585133321, Press = 127.499779624731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 115.66795 115.66795 -14.483756 -14.483756 251.78731 251.78731 2771943.4 2771943.4 46.70926 46.70926 17000 117.19523 117.19523 -12.651263 -12.651263 251.19684 251.19684 3263949 3263949 40.568669 40.568669 Loop time of 3.04611 on 1 procs for 1000 steps with 4000 atoms Performance: 28.364 ns/day, 0.846 hours/ns, 328.287 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4208 | 2.4208 | 2.4208 | 0.0 | 79.47 Neigh | 0.1189 | 0.1189 | 0.1189 | 0.0 | 3.90 Comm | 0.15849 | 0.15849 | 0.15849 | 0.0 | 5.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33366 | 0.33366 | 0.33366 | 0.0 | 10.95 Other | | 0.01424 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30282 ave 30282 max 30282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30282 Ave neighs/atom = 7.5705 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942931954802, Press = 120.603292054353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 117.19523 117.19523 -12.651263 -12.651263 251.19684 251.19684 3263949 3263949 40.568669 40.568669 18000 119.46281 119.46281 -10.450991 -10.450991 251.32707 251.32707 3838581.7 3838581.7 34.591598 34.591598 Loop time of 2.90179 on 1 procs for 1000 steps with 4000 atoms Performance: 29.775 ns/day, 0.806 hours/ns, 344.614 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1875 | 2.1875 | 2.1875 | 0.0 | 75.38 Neigh | 0.18637 | 0.18637 | 0.18637 | 0.0 | 6.42 Comm | 0.03702 | 0.03702 | 0.03702 | 0.0 | 1.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45636 | 0.45636 | 0.45636 | 0.0 | 15.73 Other | | 0.03449 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1950 ave 1950 max 1950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25506 ave 25506 max 25506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25506 Ave neighs/atom = 6.3765 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.857027553732, Press = 114.236146199766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 119.46281 119.46281 -10.450991 -10.450991 251.32707 251.32707 3838581.7 3838581.7 34.591598 34.591598 19000 120.72063 120.72063 -8.8218334 -8.8218334 250.60868 250.60868 4519130.6 4519130.6 29.285725 29.285725 Loop time of 2.80229 on 1 procs for 1000 steps with 4000 atoms Performance: 30.832 ns/day, 0.778 hours/ns, 356.851 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.208 | 2.208 | 2.208 | 0.0 | 78.79 Neigh | 0.16916 | 0.16916 | 0.16916 | 0.0 | 6.04 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 1.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37491 | 0.37491 | 0.37491 | 0.0 | 13.38 Other | | 0.01419 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22088 ave 22088 max 22088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22088 Ave neighs/atom = 5.522 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.876741331539, Press = 108.408793377187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.394 | 6.394 | 6.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 120.72063 120.72063 -8.8218334 -8.8218334 250.60868 250.60868 4519130.6 4519130.6 29.285725 29.285725 20000 122.70666 122.70666 -7.7005051 -7.7005051 252.28151 252.28151 5318489.5 5318489.5 25.082734 25.082734 Loop time of 2.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 38.701 ns/day, 0.620 hours/ns, 447.928 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7399 | 1.7399 | 1.7399 | 0.0 | 77.94 Neigh | 0.12875 | 0.12875 | 0.12875 | 0.0 | 5.77 Comm | 0.05559 | 0.05559 | 0.05559 | 0.0 | 2.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 13.18 Other | | 0.01393 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18678 ave 18678 max 18678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18678 Ave neighs/atom = 4.6695 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.912271431714, Press = 103.042433314523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.424 | 6.424 | 6.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 122.70666 122.70666 -7.7005051 -7.7005051 252.28151 252.28151 5318489.5 5318489.5 25.082734 25.082734 21000 123.43268 123.43268 -6.2427812 -6.2427812 250.86597 250.86597 6258255.4 6258255.4 21.615144 21.615144 Loop time of 2.60484 on 1 procs for 1000 steps with 4000 atoms Performance: 33.169 ns/day, 0.724 hours/ns, 383.901 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9106 | 1.9106 | 1.9106 | 0.0 | 73.35 Neigh | 0.12926 | 0.12926 | 0.12926 | 0.0 | 4.96 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51627 | 0.51627 | 0.51627 | 0.0 | 19.82 Other | | 0.03387 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1621 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15750 ave 15750 max 15750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15750 Ave neighs/atom = 3.9375 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.86269204376, Press = 98.0933983600146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 123.43268 123.43268 -6.2427812 -6.2427812 250.86597 250.86597 6258255.4 6258255.4 21.615144 21.615144 22000 124.10974 124.10974 -5.8392536 -5.8392536 251.39514 251.39514 7363724.2 7363724.2 18.23747 18.23747 Loop time of 2.31402 on 1 procs for 1000 steps with 4000 atoms Performance: 37.338 ns/day, 0.643 hours/ns, 432.148 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 71.24 Neigh | 0.12363 | 0.12363 | 0.12363 | 0.0 | 5.34 Comm | 0.014255 | 0.014255 | 0.014255 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47414 | 0.47414 | 0.47414 | 0.0 | 20.49 Other | | 0.05338 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13274 ave 13274 max 13274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13274 Ave neighs/atom = 3.3185 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808884484679, Press = 93.5222358998567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.474 | 6.474 | 6.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 124.10974 124.10974 -5.8392536 -5.8392536 251.39514 251.39514 7363724.2 7363724.2 18.23747 18.23747 23000 125.75478 125.75478 -4.8805975 -4.8805975 252.723 252.723 8666624.9 8666624.9 15.633622 15.633622 Loop time of 1.92282 on 1 procs for 1000 steps with 4000 atoms Performance: 44.934 ns/day, 0.534 hours/ns, 520.069 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 75.28 Neigh | 0.081116 | 0.081116 | 0.081116 | 0.0 | 4.22 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34766 | 0.34766 | 0.34766 | 0.0 | 18.08 Other | | 0.03325 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11430 ave 11430 max 11430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11430 Ave neighs/atom = 2.8575 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.754539921102, Press = 89.2988879838767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.513 | 6.513 | 6.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 125.75478 125.75478 -4.8805975 -4.8805975 252.723 252.723 8666624.9 8666624.9 15.633622 15.633622 24000 126.09806 126.09806 -3.8665924 -3.8665924 251.42543 251.42543 10191035 10191035 13.363853 13.363853 Loop time of 1.65933 on 1 procs for 1000 steps with 4000 atoms Performance: 52.069 ns/day, 0.461 hours/ns, 602.654 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 61.62 Neigh | 0.12286 | 0.12286 | 0.12286 | 0.0 | 7.40 Comm | 0.03333 | 0.03333 | 0.03333 | 0.0 | 2.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41671 | 0.41671 | 0.41671 | 0.0 | 25.11 Other | | 0.06385 | | | 3.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9478 ave 9478 max 9478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9478 Ave neighs/atom = 2.3695 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.703462693149, Press = 85.3806074320231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.555 | 6.555 | 6.555 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 126.09806 126.09806 -3.8665924 -3.8665924 251.42543 251.42543 10191035 10191035 13.363853 13.363853 25000 126.70764 126.70764 -3.1761867 -3.1761867 251.26907 251.26907 11980475 11980475 11.366237 11.366237 Loop time of 1.8117 on 1 procs for 1000 steps with 4000 atoms Performance: 47.690 ns/day, 0.503 hours/ns, 551.967 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 73.25 Neigh | 0.061375 | 0.061375 | 0.061375 | 0.0 | 3.39 Comm | 0.036252 | 0.036252 | 0.036252 | 0.0 | 2.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37403 | 0.37403 | 0.37403 | 0.0 | 20.65 Other | | 0.01297 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7996 Ave neighs/atom = 1.999 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.659578062263, Press = 81.7456317389423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.602 | 6.602 | 6.602 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.70764 126.70764 -3.1761867 -3.1761867 251.26907 251.26907 11980475 11980475 11.366237 11.366237 26000 127.43196 127.43196 -2.8702342 -2.8702342 252.07843 252.07843 14091387 14091387 9.780969 9.780969 Loop time of 1.63481 on 1 procs for 1000 steps with 4000 atoms Performance: 52.850 ns/day, 0.454 hours/ns, 611.693 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 69.12 Neigh | 0.080806 | 0.080806 | 0.080806 | 0.0 | 4.94 Comm | 0.011894 | 0.011894 | 0.011894 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31916 | 0.31916 | 0.31916 | 0.0 | 19.52 Other | | 0.093 | | | 5.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1206 ave 1206 max 1206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6912 Ave neighs/atom = 1.728 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.623334595571, Press = 78.3730218143565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.679 | 6.679 | 6.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.43196 127.43196 -2.8702342 -2.8702342 252.07843 252.07843 14091387 14091387 9.780969 9.780969 27000 127.01197 127.01197 -2.4711546 -2.4711546 250.49389 250.49389 16564314 16564314 8.3386514 8.3386514 Loop time of 1.70694 on 1 procs for 1000 steps with 4000 atoms Performance: 50.617 ns/day, 0.474 hours/ns, 585.843 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 61.70 Neigh | 0.12456 | 0.12456 | 0.12456 | 0.0 | 7.30 Comm | 0.052124 | 0.052124 | 0.052124 | 0.0 | 3.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41389 | 0.41389 | 0.41389 | 0.0 | 24.25 Other | | 0.06316 | | | 3.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5910 Ave neighs/atom = 1.4775 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.598943311057, Press = 75.233663383042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.736 | 6.736 | 6.736 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.01197 127.01197 -2.4711546 -2.4711546 250.49389 250.49389 16564314 16564314 8.3386514 8.3386514 28000 127.92169 127.92169 -2.1515872 -2.1515872 251.63557 251.63557 19476981 19476981 7.0550532 7.0550532 Loop time of 1.25502 on 1 procs for 1000 steps with 4000 atoms Performance: 68.843 ns/day, 0.349 hours/ns, 796.798 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8222 | 0.8222 | 0.8222 | 0.0 | 65.51 Neigh | 0.060447 | 0.060447 | 0.060447 | 0.0 | 4.82 Comm | 0.010869 | 0.010869 | 0.010869 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34915 | 0.34915 | 0.34915 | 0.0 | 27.82 Other | | 0.01233 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5060 Ave neighs/atom = 1.265 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.611026591981, Press = 72.3105859036703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.798 | 6.798 | 6.798 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 127.92169 127.92169 -2.1515872 -2.1515872 251.63557 251.63557 19476981 19476981 7.0550532 7.0550532 29000 128.62161 128.62161 -1.7190498 -1.7190498 252.15284 252.15284 22895279 22895279 6.0011183 6.0011183 Loop time of 1.42665 on 1 procs for 1000 steps with 4000 atoms Performance: 60.562 ns/day, 0.396 hours/ns, 700.945 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79783 | 0.79783 | 0.79783 | 0.0 | 55.92 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 9.64 Comm | 0.03059 | 0.03059 | 0.03059 | 0.0 | 2.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.37803 | 0.37803 | 0.37803 | 0.0 | 26.50 Other | | 0.08259 | | | 5.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1003 ave 1003 max 1003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4270 Ave neighs/atom = 1.0675 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.640934875148, Press = 69.5823728131552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.9 | 6.9 | 6.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 128.62161 128.62161 -1.7190498 -1.7190498 252.15284 252.15284 22895279 22895279 6.0011183 6.0011183 30000 129.438 129.438 -1.4177706 -1.4177706 253.14936 253.14936 26909257 26909257 5.1502019 5.1502019 Loop time of 1.44796 on 1 procs for 1000 steps with 4000 atoms Performance: 59.670 ns/day, 0.402 hours/ns, 690.629 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84765 | 0.84765 | 0.84765 | 0.0 | 58.54 Neigh | 0.14254 | 0.14254 | 0.14254 | 0.0 | 9.84 Comm | 0.030413 | 0.030413 | 0.030413 | 0.0 | 2.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 25.86 Other | | 0.05283 | | | 3.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3626 ave 3626 max 3626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3626 Ave neighs/atom = 0.9065 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.660557218102, Press = 67.0333290338446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.014 | 7.014 | 7.014 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.438 129.438 -1.4177706 -1.4177706 253.14936 253.14936 26909257 26909257 5.1502019 5.1502019 31000 131.65163 131.65163 -1.106358 -1.106358 256.82933 256.82933 31620086 31620086 4.4410565 4.4410565 Loop time of 1.25355 on 1 procs for 1000 steps with 4000 atoms Performance: 68.924 ns/day, 0.348 hours/ns, 797.735 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73873 | 0.73873 | 0.73873 | 0.0 | 58.93 Neigh | 0.063954 | 0.063954 | 0.063954 | 0.0 | 5.10 Comm | 0.010306 | 0.010306 | 0.010306 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40766 | 0.40766 | 0.40766 | 0.0 | 32.52 Other | | 0.03287 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3148 Ave neighs/atom = 0.787 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.678752417913, Press = 64.6478754724829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.139 | 7.139 | 7.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.65163 131.65163 -1.106358 -1.106358 256.82933 256.82933 31620086 31620086 4.4410565 4.4410565 32000 131.78874 131.78874 -0.9128507 -0.9128507 256.72023 256.72023 37156103 37156103 3.8255358 3.8255358 Loop time of 1.19966 on 1 procs for 1000 steps with 4000 atoms Performance: 72.020 ns/day, 0.333 hours/ns, 833.568 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66026 | 0.66026 | 0.66026 | 0.0 | 55.04 Neigh | 0.077075 | 0.077075 | 0.077075 | 0.0 | 6.42 Comm | 0.029656 | 0.029656 | 0.029656 | 0.0 | 2.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40011 | 0.40011 | 0.40011 | 0.0 | 33.35 Other | | 0.03253 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606 Ave neighs/atom = 0.6515 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.729121809191, Press = 62.4127925157937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.278 | 7.278 | 7.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 131.78874 131.78874 -0.9128507 -0.9128507 256.72023 256.72023 37156103 37156103 3.8255358 3.8255358 33000 128.62612 128.62612 -0.82331669 -0.82331669 250.4287 250.4287 43645196 43645196 3.1665785 3.1665785 Loop time of 1.32385 on 1 procs for 1000 steps with 4000 atoms Performance: 65.264 ns/day, 0.368 hours/ns, 755.371 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81437 | 0.81437 | 0.81437 | 0.0 | 61.52 Neigh | 0.087729 | 0.087729 | 0.087729 | 0.0 | 6.63 Comm | 0.049603 | 0.049603 | 0.049603 | 0.0 | 3.75 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36012 | 0.36012 | 0.36012 | 0.0 | 27.20 Other | | 0.012 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2184 ave 2184 max 2184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2184 Ave neighs/atom = 0.546 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.756815910767, Press = 60.3151350350637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 128.62612 128.62612 -0.82331669 -0.82331669 250.4287 250.4287 43645196 43645196 3.1665785 3.1665785 34000 128.64411 128.64411 -0.61356559 -0.61356559 250.05775 250.05775 51237702 51237702 2.7006852 2.7006852 Loop time of 1.10193 on 1 procs for 1000 steps with 4000 atoms Performance: 78.408 ns/day, 0.306 hours/ns, 907.496 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58796 | 0.58796 | 0.58796 | 0.0 | 53.36 Neigh | 0.17125 | 0.17125 | 0.17125 | 0.0 | 15.54 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 2.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 25.51 Other | | 0.03192 | | | 2.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1876 ave 1876 max 1876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1876 Ave neighs/atom = 0.469 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.783233004959, Press = 58.3438526823226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.654 | 7.654 | 7.654 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.64411 128.64411 -0.61356559 -0.61356559 250.05775 250.05775 51237702 51237702 2.7006852 2.7006852 35000 129.39772 129.39772 -0.63433288 -0.63433288 251.55583 251.55583 60110293 60110293 2.3031959 2.3031959 Loop time of 1.11628 on 1 procs for 1000 steps with 4000 atoms Performance: 77.400 ns/day, 0.310 hours/ns, 895.837 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60849 | 0.60849 | 0.60849 | 0.0 | 54.51 Neigh | 0.11642 | 0.11642 | 0.11642 | 0.0 | 10.43 Comm | 0.0088973 | 0.0088973 | 0.0088973 | 0.0 | 0.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33078 | 0.33078 | 0.33078 | 0.0 | 29.63 Other | | 0.05165 | | | 4.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 719 ave 719 max 719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1580 ave 1580 max 1580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580 Ave neighs/atom = 0.395 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.796580069259, Press = 56.4888634817927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.84 | 7.84 | 7.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 129.39772 129.39772 -0.63433288 -0.63433288 251.55583 251.55583 60110293 60110293 2.3031959 2.3031959 36000 129.76093 129.76093 -0.49969059 -0.49969059 251.99801 251.99801 70542187 70542187 1.9710799 1.9710799 Loop time of 1.43963 on 1 procs for 1000 steps with 4000 atoms Performance: 60.015 ns/day, 0.400 hours/ns, 694.622 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70397 | 0.70397 | 0.70397 | 0.0 | 48.90 Neigh | 0.20146 | 0.20146 | 0.20146 | 0.0 | 13.99 Comm | 0.049082 | 0.049082 | 0.049082 | 0.0 | 3.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43316 | 0.43316 | 0.43316 | 0.0 | 30.09 Other | | 0.05193 | | | 3.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1386 ave 1386 max 1386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1386 Ave neighs/atom = 0.3465 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81075232625, Press = 54.7416003108965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.111 | 8.111 | 8.111 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.76093 129.76093 -0.49969059 -0.49969059 251.99801 251.99801 70542187 70542187 1.9710799 1.9710799 37000 130.68884 130.68884 -0.48921722 -0.48921722 253.77285 253.77285 82687537 82687537 1.6898559 1.6898559 Loop time of 1.19782 on 1 procs for 1000 steps with 4000 atoms Performance: 72.131 ns/day, 0.333 hours/ns, 834.849 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47582 | 0.47582 | 0.47582 | 0.0 | 39.72 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 10.32 Comm | 0.0087223 | 0.0087223 | 0.0087223 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5186 | 0.5186 | 0.5186 | 0.0 | 43.30 Other | | 0.07102 | | | 5.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 659 ave 659 max 659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182 Ave neighs/atom = 0.2955 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.782530338701, Press = 53.0928595248386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.412 | 8.412 | 8.412 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.68884 130.68884 -0.48921722 -0.48921722 253.77285 253.77285 82687537 82687537 1.6898559 1.6898559 38000 132.49485 132.49485 -0.38199043 -0.38199043 257.05925 257.05925 96952710 96952710 1.4600194 1.4600194 Loop time of 1.14108 on 1 procs for 1000 steps with 4000 atoms Performance: 75.718 ns/day, 0.317 hours/ns, 876.362 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60238 | 0.60238 | 0.60238 | 0.0 | 52.79 Neigh | 0.1129 | 0.1129 | 0.1129 | 0.0 | 9.89 Comm | 0.058969 | 0.058969 | 0.058969 | 0.0 | 5.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35508 | 0.35508 | 0.35508 | 0.0 | 31.12 Other | | 0.01172 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1008 Ave neighs/atom = 0.252 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.785835175773, Press = 51.5359776902244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 132.49485 132.49485 -0.38199043 -0.38199043 257.05925 257.05925 96952710 96952710 1.4600194 1.4600194 39000 127.372 127.372 -0.34232 -0.34232 247.07202 247.07202 1.1364847e+08 1.1364847e+08 1.1954911 1.1954911 Loop time of 1.05271 on 1 procs for 1000 steps with 4000 atoms Performance: 82.074 ns/day, 0.292 hours/ns, 949.933 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4844 | 0.4844 | 0.4844 | 0.0 | 46.01 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 11.30 Comm | 0.0085466 | 0.0085466 | 0.0085466 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40969 | 0.40969 | 0.40969 | 0.0 | 38.92 Other | | 0.03107 | | | 2.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 599 ave 599 max 599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798 Ave neighs/atom = 0.1995 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.787589038387, Press = 50.0636539103448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.201 | 9.201 | 9.201 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 127.372 127.372 -0.34232 -0.34232 247.07202 247.07202 1.1364847e+08 1.1364847e+08 1.1954911 1.1954911 40000 130.22045 130.22045 -0.2497946 -0.2497946 252.40354 252.40354 1.3306486e+08 1.3306486e+08 1.0449089 1.0449089 Loop time of 1.12061 on 1 procs for 1000 steps with 4000 atoms Performance: 77.101 ns/day, 0.311 hours/ns, 892.372 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51812 | 0.51812 | 0.51812 | 0.0 | 46.24 Neigh | 0.12244 | 0.12244 | 0.12244 | 0.0 | 10.93 Comm | 0.0081613 | 0.0081613 | 0.0081613 | 0.0 | 0.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44077 | 0.44077 | 0.44077 | 0.0 | 39.33 Other | | 0.03109 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698 Ave neighs/atom = 0.1745 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.76024425577, Press = 48.6694956866046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.605 | 9.605 | 9.605 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 130.22045 130.22045 -0.2497946 -0.2497946 252.40354 252.40354 1.3306486e+08 1.3306486e+08 1.0449089 1.0449089 41000 130.49158 130.49158 -0.25722194 -0.25722194 252.94243 252.94243 1.5590395e+08 1.5590395e+08 0.8946361 0.8946361 Loop time of 1.44375 on 1 procs for 1000 steps with 4000 atoms Performance: 59.844 ns/day, 0.401 hours/ns, 692.640 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61952 | 0.61952 | 0.61952 | 0.0 | 42.91 Neigh | 0.37433 | 0.37433 | 0.37433 | 0.0 | 25.93 Comm | 0.028735 | 0.028735 | 0.028735 | 0.0 | 1.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3497 | 0.3497 | 0.3497 | 0.0 | 24.22 Other | | 0.07144 | | | 4.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 535 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638 ave 638 max 638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638 Ave neighs/atom = 0.1595 Neighbor list builds = 50 Dangerous builds = 0 if "${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: 0:03:34