# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.039798453450203*${_u_distance} variable latticeconst_converted equal 4.039798453450203*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0397984534502 Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204291 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65929.3958058168 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65929.3958058168*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65929.3958058168 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11412.17 -11412.17 -11553.364 -11553.364 273.15 273.15 65929.396 65929.396 2287.4701 2287.4701 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 Loop time of 86.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.166 hours/ns, 11.495 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 | 86.373 | 86.373 | 86.373 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20605 | 0.20605 | 0.20605 | 0.0 | 0.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.3944 | 0.3944 | 0.3944 | 0.0 | 0.45 Other | | 0.02211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 Loop time of 88.9288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.702 hours/ns, 11.245 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.304 | 88.304 | 88.304 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.25 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.33577 | 0.33577 | 0.33577 | 0.0 | 0.38 Other | | 0.06232 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59043e+06 ave 1.59043e+06 max 1.59043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590432 Ave neighs/atom = 397.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 Loop time of 88.8759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.688 hours/ns, 11.252 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.088 | 88.088 | 88.088 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24654 | 0.24654 | 0.24654 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45874 | 0.45874 | 0.45874 | 0.0 | 0.52 Other | | 0.0821 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58971e+06 ave 1.58971e+06 max 1.58971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589710 Ave neighs/atom = 397.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 Loop time of 87.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.253 hours/ns, 11.453 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.547 | 86.547 | 86.547 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20643 | 0.20643 | 0.20643 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.4944 | 0.4944 | 0.4944 | 0.0 | 0.57 Other | | 0.06209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58848e+06 ave 1.58848e+06 max 1.58848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588482 Ave neighs/atom = 397.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 Loop time of 84.4714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.464 hours/ns, 11.838 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.708 | 83.708 | 83.708 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28946 | 0.28946 | 0.28946 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43158 | 0.43158 | 0.43158 | 0.0 | 0.51 Other | | 0.04222 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587878 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.760075853364, Press = -204.717146590942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 Loop time of 84.4527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.459 hours/ns, 11.841 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.541 | 83.541 | 83.541 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26652 | 0.26652 | 0.26652 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53274 | 0.53274 | 0.53274 | 0.0 | 0.63 Other | | 0.1123 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58818e+06 ave 1.58818e+06 max 1.58818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588178 Ave neighs/atom = 397.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26604022154, Press = -32.5235203665557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 Loop time of 80.8854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.468 hours/ns, 12.363 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.297 | 80.297 | 80.297 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096047 | 0.096047 | 0.096047 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.47 Other | | 0.1125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589002 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980465471081, Press = -22.1296155899401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 Loop time of 80.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.469 hours/ns, 12.363 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.181 | 80.181 | 80.181 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2262 | 0.2262 | 0.2262 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41872 | 0.41872 | 0.41872 | 0.0 | 0.52 Other | | 0.0623 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5894e+06 ave 1.5894e+06 max 1.5894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589402 Ave neighs/atom = 397.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05295980579, Press = -12.1631428057047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 Loop time of 74.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.559 hours/ns, 13.511 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.314 | 73.314 | 73.314 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18625 | 0.18625 | 0.18625 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4906 | 0.4906 | 0.4906 | 0.0 | 0.66 Other | | 0.02207 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58846e+06 ave 1.58846e+06 max 1.58846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588460 Ave neighs/atom = 397.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.631443039589, Press = -6.06384264000417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 Loop time of 64.0472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.542 | 63.542 | 63.542 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35711 | 0.35711 | 0.35711 | 0.0 | 0.56 Other | | 0.04204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58654e+06 ave 1.58654e+06 max 1.58654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586544 Ave neighs/atom = 396.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.706637946871, Press = -4.40934895099281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 Loop time of 59.0821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.412 hours/ns, 16.926 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.664 | 58.664 | 58.664 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1166 | 0.1166 | 0.1166 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 0.47 Other | | 0.02194 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58717e+06 ave 1.58717e+06 max 1.58717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587170 Ave neighs/atom = 396.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.589674868944, Press = -4.29539298810973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 Loop time of 56.4955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.693 hours/ns, 17.701 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.016 | 56.016 | 56.016 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29089 | 0.29089 | 0.29089 | 0.0 | 0.51 Other | | 0.08217 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.689772833515, Press = -4.84819600518465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 Loop time of 64.5716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.937 hours/ns, 15.487 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.094 | 64.094 | 64.094 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32931 | 0.32931 | 0.32931 | 0.0 | 0.51 Other | | 0.0423 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5865e+06 ave 1.5865e+06 max 1.5865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586496 Ave neighs/atom = 396.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.97586726729, Press = -6.1742472396524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 Loop time of 62.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.441 hours/ns, 15.927 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.377 | 62.377 | 62.377 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26117 | 0.26117 | 0.26117 | 0.0 | 0.42 Other | | 0.04218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585564 Ave neighs/atom = 396.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082618521731, Press = -5.47045929227356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 Loop time of 62.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.435 hours/ns, 15.932 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.22 | 62.22 | 62.22 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 0.58 Other | | 0.07359 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584604 Ave neighs/atom = 396.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106571864004, Press = -2.1844561813231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 Loop time of 70.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.580 hours/ns, 14.187 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.809 | 69.809 | 69.809 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1773 | 0.1773 | 0.1773 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46111 | 0.46111 | 0.46111 | 0.0 | 0.65 Other | | 0.04237 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5861e+06 ave 1.5861e+06 max 1.5861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586096 Ave neighs/atom = 396.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.304415394058, Press = -1.85966371951378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 Loop time of 67.7763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.827 hours/ns, 14.754 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.367 | 67.367 | 67.367 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22019 | 0.22019 | 0.22019 | 0.0 | 0.32 Other | | 0.04224 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58587e+06 ave 1.58587e+06 max 1.58587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585874 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.327452809493, Press = -1.67719595195844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 Loop time of 69.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.708 | 68.708 | 68.708 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20705 | 0.20705 | 0.20705 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25967 | 0.25967 | 0.25967 | 0.0 | 0.38 Other | | 0.02243 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58545e+06 ave 1.58545e+06 max 1.58545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585450 Ave neighs/atom = 396.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364643205712, Press = -2.1669192942872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 Loop time of 67.9554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.877 hours/ns, 14.716 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.454 | 67.454 | 67.454 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33127 | 0.33127 | 0.33127 | 0.0 | 0.49 Other | | 0.0235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58442e+06 ave 1.58442e+06 max 1.58442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584420 Ave neighs/atom = 396.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.318300911148, Press = -2.40332909801888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 Loop time of 68.4041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.001 hours/ns, 14.619 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.821 | 67.821 | 67.821 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37418 | 0.37418 | 0.37418 | 0.0 | 0.55 Other | | 0.04249 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582058 Ave neighs/atom = 395.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.234743822267, Press = -1.36615083128332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 Loop time of 67.7472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.819 hours/ns, 14.761 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.257 | 67.257 | 67.257 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30075 | 0.30075 | 0.30075 | 0.0 | 0.44 Other | | 0.08238 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58369e+06 ave 1.58369e+06 max 1.58369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583688 Ave neighs/atom = 395.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128917629133, Press = -0.823332700945049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 Loop time of 65.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.274 hours/ns, 15.201 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.136 | 65.136 | 65.136 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37807 | 0.37807 | 0.37807 | 0.0 | 0.57 Other | | 0.0626 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58376e+06 ave 1.58376e+06 max 1.58376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583760 Ave neighs/atom = 395.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.141198552314, Press = -0.497201092659818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 Loop time of 66.7658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.546 hours/ns, 14.978 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.137 | 66.137 | 66.137 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19692 | 0.19692 | 0.19692 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39976 | 0.39976 | 0.39976 | 0.0 | 0.60 Other | | 0.03233 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58478e+06 ave 1.58478e+06 max 1.58478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584782 Ave neighs/atom = 396.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080172095898, Press = -0.287846868835558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 Loop time of 65.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.311 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.741 | 64.741 | 64.741 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1773 | 0.1773 | 0.1773 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34991 | 0.34991 | 0.34991 | 0.0 | 0.54 Other | | 0.04229 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583868 Ave neighs/atom = 395.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095299062846, Press = 0.251385355413778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 Loop time of 59.8872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.635 hours/ns, 16.698 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.516 | 59.516 | 59.516 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087251 | 0.087251 | 0.087251 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24088 | 0.24088 | 0.24088 | 0.0 | 0.40 Other | | 0.04261 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58366e+06 ave 1.58366e+06 max 1.58366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583656 Ave neighs/atom = 395.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.078565900313, Press = 2.16976293902306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 Loop time of 71.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.793 hours/ns, 14.034 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.543 | 70.543 | 70.543 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50063 | 0.50063 | 0.50063 | 0.0 | 0.70 Other | | 0.04247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58093e+06 ave 1.58093e+06 max 1.58093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580932 Ave neighs/atom = 395.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098571812338, Press = 0.842339761852367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 Loop time of 80.5887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.386 hours/ns, 12.409 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.912 | 79.912 | 79.912 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25156 | 0.25156 | 0.25156 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3626 | 0.3626 | 0.3626 | 0.0 | 0.45 Other | | 0.06284 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58471e+06 ave 1.58471e+06 max 1.58471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584712 Ave neighs/atom = 396.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098834372557, Press = 0.372857482998345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 Loop time of 80.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.476 hours/ns, 12.359 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.327 | 80.327 | 80.327 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22828 | 0.22828 | 0.22828 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 0.36 Other | | 0.06289 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58571e+06 ave 1.58571e+06 max 1.58571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585708 Ave neighs/atom = 396.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.105986732131, Press = 0.393865154311996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 Loop time of 81.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.655 hours/ns, 12.261 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.876 | 80.876 | 80.876 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18761 | 0.18761 | 0.18761 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.45155 | 0.45155 | 0.45155 | 0.0 | 0.55 Other | | 0.04274 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586324 Ave neighs/atom = 396.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08879049268, Press = 0.641842131153225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 Loop time of 79.3109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.031 hours/ns, 12.609 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.621 | 78.621 | 78.621 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16773 | 0.16773 | 0.16773 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49981 | 0.49981 | 0.49981 | 0.0 | 0.63 Other | | 0.02247 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58608e+06 ave 1.58608e+06 max 1.58608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586078 Ave neighs/atom = 396.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.038478545582, Press = 1.81904548073803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 Loop time of 79.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.173 | 79.173 | 79.173 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40449 | 0.40449 | 0.40449 | 0.0 | 0.51 Other | | 0.06258 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58659e+06 ave 1.58659e+06 max 1.58659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586588 Ave neighs/atom = 396.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019927783225, Press = 1.38706141788484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 Loop time of 78.9934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.943 hours/ns, 12.659 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.285 | 78.285 | 78.285 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50726 | 0.50726 | 0.50726 | 0.0 | 0.64 Other | | 0.04271 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58797e+06 ave 1.58797e+06 max 1.58797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587966 Ave neighs/atom = 396.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.975271624834, Press = 0.935078756381449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 Loop time of 82.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.995 hours/ns, 12.080 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.192 | 82.192 | 82.192 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36111 | 0.36111 | 0.36111 | 0.0 | 0.44 Other | | 0.08271 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58756e+06 ave 1.58756e+06 max 1.58756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587564 Ave neighs/atom = 396.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926892262853, Press = 0.757428635780958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 Loop time of 80.8202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.450 hours/ns, 12.373 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.981 | 79.981 | 79.981 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30928 | 0.30928 | 0.30928 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45136 | 0.45136 | 0.45136 | 0.0 | 0.56 Other | | 0.07812 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58874e+06 ave 1.58874e+06 max 1.58874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588736 Ave neighs/atom = 397.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908779034861, Press = 0.655083195406225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 Loop time of 86.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.048 hours/ns, 11.551 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.9 | 85.9 | 85.9 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43852 | 0.43852 | 0.43852 | 0.0 | 0.51 Other | | 0.06297 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58778e+06 ave 1.58778e+06 max 1.58778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587782 Ave neighs/atom = 396.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909476553924, Press = 0.818441616229286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 Loop time of 86.3018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.973 hours/ns, 11.587 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.645 | 85.645 | 85.645 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3713 | 0.3713 | 0.3713 | 0.0 | 0.43 Other | | 0.08248 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5881e+06 ave 1.5881e+06 max 1.5881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588102 Ave neighs/atom = 397.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90652807751, Press = 1.50523850152416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 Loop time of 86.2881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.969 hours/ns, 11.589 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.383 | 85.383 | 85.383 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15879 | 0.15879 | 0.15879 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70382 | 0.70382 | 0.70382 | 0.0 | 0.82 Other | | 0.04273 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59054e+06 ave 1.59054e+06 max 1.59054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590538 Ave neighs/atom = 397.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864954854646, Press = 0.865585244936425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 Loop time of 86.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.924 hours/ns, 11.611 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.415 | 85.415 | 85.415 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22849 | 0.22849 | 0.22849 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44154 | 0.44154 | 0.44154 | 0.0 | 0.51 Other | | 0.04259 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58995e+06 ave 1.58995e+06 max 1.58995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589948 Ave neighs/atom = 397.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.835316850737, Press = 0.384007389862782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 Loop time of 85.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.774 hours/ns, 11.684 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.914 | 84.914 | 84.914 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43132 | 0.43132 | 0.43132 | 0.0 | 0.50 Other | | 0.07275 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58952e+06 ave 1.58952e+06 max 1.58952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589522 Ave neighs/atom = 397.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838231790394, Press = 0.296672529965766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 Loop time of 83.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.104 hours/ns, 12.023 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.503 | 82.503 | 82.503 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20794 | 0.20794 | 0.20794 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44167 | 0.44167 | 0.44167 | 0.0 | 0.53 Other | | 0.02261 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589000 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833620863386, Press = 0.415202829317024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 Loop time of 82.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.974 hours/ns, 12.091 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.953 | 81.953 | 81.953 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20401 | 0.20401 | 0.20401 | 0.0 | 0.25 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.44562 | 0.44562 | 0.44562 | 0.0 | 0.54 Other | | 0.1031 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58973e+06 ave 1.58973e+06 max 1.58973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589726 Ave neighs/atom = 397.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887346332537, Press = 0.392374358169195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 Loop time of 86.1964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.943 hours/ns, 11.601 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.334 | 85.334 | 85.334 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20822 | 0.20822 | 0.20822 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59169 | 0.59169 | 0.59169 | 0.0 | 0.69 Other | | 0.06273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59191e+06 ave 1.59191e+06 max 1.59191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591908 Ave neighs/atom = 397.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93463322121, Press = 0.415053655595965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 Loop time of 85.1028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.640 hours/ns, 11.750 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.388 | 84.388 | 84.388 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22867 | 0.22867 | 0.22867 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42305 | 0.42305 | 0.42305 | 0.0 | 0.50 Other | | 0.06296 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59316e+06 ave 1.59316e+06 max 1.59316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1593164 Ave neighs/atom = 398.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936389682842, Press = 0.0169773028400904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 Loop time of 81.5496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.653 hours/ns, 12.262 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.885 | 80.885 | 80.885 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51271 | 0.51271 | 0.51271 | 0.0 | 0.63 Other | | 0.0427 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59081e+06 ave 1.59081e+06 max 1.59081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590808 Ave neighs/atom = 397.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93124482551, Press = -0.084184187224419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 Loop time of 82.2914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.859 hours/ns, 12.152 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.572 | 81.572 | 81.572 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22829 | 0.22829 | 0.22829 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42808 | 0.42808 | 0.42808 | 0.0 | 0.52 Other | | 0.06265 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58814e+06 ave 1.58814e+06 max 1.58814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588140 Ave neighs/atom = 397.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890331067389, Press = -0.107103245202102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 Loop time of 78.548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.819 hours/ns, 12.731 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.648 | 77.648 | 77.648 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19877 | 0.19877 | 0.19877 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.63793 | 0.63793 | 0.63793 | 0.0 | 0.81 Other | | 0.06299 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589154 Ave neighs/atom = 397.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874841696329, Press = -0.298937549864783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 Loop time of 78.1756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.715 hours/ns, 12.792 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.583 | 77.583 | 77.583 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36221 | 0.36221 | 0.36221 | 0.0 | 0.46 Other | | 0.04252 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59046e+06 ave 1.59046e+06 max 1.59046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590458 Ave neighs/atom = 397.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896517550868, Press = -0.845677859963014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 Loop time of 81.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.621 hours/ns, 12.280 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.731 | 80.731 | 80.731 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4727 | 0.4727 | 0.4727 | 0.0 | 0.58 Other | | 0.08306 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59287e+06 ave 1.59287e+06 max 1.59287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592874 Ave neighs/atom = 398.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907515060415, Press = -0.492478448729386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 Loop time of 81.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.665 hours/ns, 12.256 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.968 | 80.968 | 80.968 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087828 | 0.087828 | 0.087828 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47597 | 0.47597 | 0.47597 | 0.0 | 0.58 Other | | 0.06292 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58943e+06 ave 1.58943e+06 max 1.58943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589434 Ave neighs/atom = 397.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886824154392, Press = -0.414225726993268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 Loop time of 80.3525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.320 hours/ns, 12.445 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.599 | 79.599 | 79.599 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20787 | 0.20787 | 0.20787 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.46259 | 0.46259 | 0.46259 | 0.0 | 0.58 Other | | 0.08287 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589272 Ave neighs/atom = 397.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868777482833, Press = -0.40652825972782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 Loop time of 78.9838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.940 hours/ns, 12.661 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.252 | 78.252 | 78.252 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26795 | 0.26795 | 0.26795 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 0.51 Other | | 0.06283 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58844e+06 ave 1.58844e+06 max 1.58844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588440 Ave neighs/atom = 397.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870983378569, Press = -0.516831719217963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 Loop time of 76.5663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.268 hours/ns, 13.061 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.982 | 75.982 | 75.982 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41301 | 0.41301 | 0.41301 | 0.0 | 0.54 Other | | 0.023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58887e+06 ave 1.58887e+06 max 1.58887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588868 Ave neighs/atom = 397.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843834456537, Press = -0.668501489723656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 Loop time of 74.3533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.654 hours/ns, 13.449 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.689 | 73.689 | 73.689 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13788 | 0.13788 | 0.13788 | 0.0 | 0.19 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.46366 | 0.46366 | 0.46366 | 0.0 | 0.62 Other | | 0.06282 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58755e+06 ave 1.58755e+06 max 1.58755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587552 Ave neighs/atom = 396.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845001886818, Press = -0.867672073119857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 Loop time of 74.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.657 hours/ns, 13.447 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.708 | 73.708 | 73.708 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18217 | 0.18217 | 0.18217 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39239 | 0.39239 | 0.39239 | 0.0 | 0.53 Other | | 0.08274 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58741e+06 ave 1.58741e+06 max 1.58741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587412 Ave neighs/atom = 396.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831599176193, Press = -0.759581777221758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 Loop time of 74.3075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.641 hours/ns, 13.458 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.723 | 73.723 | 73.723 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17905 | 0.17905 | 0.17905 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3823 | 0.3823 | 0.3823 | 0.0 | 0.51 Other | | 0.02273 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585944 Ave neighs/atom = 396.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801084738064, Press = -0.336727823468189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 Loop time of 75.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.112 | 75.112 | 75.112 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22857 | 0.22857 | 0.22857 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42203 | 0.42203 | 0.42203 | 0.0 | 0.56 Other | | 0.06287 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58592e+06 ave 1.58592e+06 max 1.58592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585918 Ave neighs/atom = 396.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.797729682222, Press = -0.216425520472476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 Loop time of 75.0073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.835 hours/ns, 13.332 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.355 | 74.355 | 74.355 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44092 | 0.44092 | 0.44092 | 0.0 | 0.59 Other | | 0.04278 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586914 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817605141226, Press = -0.149961501462166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 Loop time of 75.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.977 hours/ns, 13.242 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.89 | 74.89 | 74.89 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2183 | 0.2183 | 0.2183 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36658 | 0.36658 | 0.36658 | 0.0 | 0.49 Other | | 0.04269 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585644 Ave neighs/atom = 396.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.808384502184, Press = -0.356199069582064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 Loop time of 74.5294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.703 hours/ns, 13.418 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.082 | 74.082 | 74.082 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2768 | 0.2768 | 0.2768 | 0.0 | 0.37 Other | | 0.02273 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584684 Ave neighs/atom = 396.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826761828259, Press = -0.40270071126854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 Loop time of 73.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.475 hours/ns, 13.567 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.117 | 73.117 | 73.117 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38243 | 0.38243 | 0.38243 | 0.0 | 0.52 Other | | 0.04289 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58279e+06 ave 1.58279e+06 max 1.58279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582786 Ave neighs/atom = 395.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.830452995937, Press = -0.149978842018632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 Loop time of 72.8828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.222 | 72.222 | 72.222 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21788 | 0.21788 | 0.21788 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39985 | 0.39985 | 0.39985 | 0.0 | 0.55 Other | | 0.0426 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583592 Ave neighs/atom = 395.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829388748944, Press = 0.00475111619919876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 Loop time of 75.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.074 hours/ns, 13.181 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.202 | 75.202 | 75.202 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4336 | 0.4336 | 0.4336 | 0.0 | 0.57 Other | | 0.08302 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853998223451, Press = -0.0402192871817647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 Loop time of 73.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.519 hours/ns, 13.538 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.285 | 73.285 | 73.285 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36182 | 0.36182 | 0.36182 | 0.0 | 0.49 Other | | 0.06278 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584394 Ave neighs/atom = 396.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861242215823, Press = 0.00924414656792148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 Loop time of 71.7338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.926 hours/ns, 13.940 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.08 | 71.08 | 71.08 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22944 | 0.22944 | 0.22944 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38178 | 0.38178 | 0.38178 | 0.0 | 0.53 Other | | 0.04269 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585560 Ave neighs/atom = 396.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.867640192189, Press = 0.0237987059784377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 Loop time of 72.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.077 hours/ns, 13.835 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.545 | 71.545 | 71.545 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.46172 | 0.46172 | 0.46172 | 0.0 | 0.64 Other | | 0.08269 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58644e+06 ave 1.58644e+06 max 1.58644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586444 Ave neighs/atom = 396.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842544430821, Press = 0.0260097855222939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 Loop time of 65.0187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.061 hours/ns, 15.380 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.537 | 64.537 | 64.537 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29226 | 0.29226 | 0.29226 | 0.0 | 0.45 Other | | 0.06121 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586374 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.850252980025, Press = 0.00864725708238205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 Loop time of 63.7989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.234 | 63.234 | 63.234 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.23 Output | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.03 Modify | 0.37448 | 0.37448 | 0.37448 | 0.0 | 0.59 Other | | 0.02286 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844019655891, Press = 0.103808014938118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 Loop time of 64.7998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.000 hours/ns, 15.432 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.199 | 64.199 | 64.199 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14745 | 0.14745 | 0.14745 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35084 | 0.35084 | 0.35084 | 0.0 | 0.54 Other | | 0.1029 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58602e+06 ave 1.58602e+06 max 1.58602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586018 Ave neighs/atom = 396.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831521711125, Press = 0.30739904219376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 Loop time of 65.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.289 hours/ns, 15.189 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.458 | 65.458 | 65.458 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25154 | 0.25154 | 0.25154 | 0.0 | 0.38 Other | | 0.02309 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58486e+06 ave 1.58486e+06 max 1.58486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584862 Ave neighs/atom = 396.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832794961431, Press = 0.489558145114927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 Loop time of 65.7606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.267 hours/ns, 15.207 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.233 | 65.233 | 65.233 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34127 | 0.34127 | 0.34127 | 0.0 | 0.52 Other | | 0.0427 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58524e+06 ave 1.58524e+06 max 1.58524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585236 Ave neighs/atom = 396.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866237261808, Press = 0.533325137220549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 Loop time of 62.199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.277 hours/ns, 16.077 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.696 | 61.696 | 61.696 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 0.52 Other | | 0.02262 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58575e+06 ave 1.58575e+06 max 1.58575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585748 Ave neighs/atom = 396.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872025356263, Press = 0.337050194778894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 Loop time of 64.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.783 hours/ns, 15.621 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.494 | 63.494 | 63.494 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31245 | 0.31245 | 0.31245 | 0.0 | 0.49 Other | | 0.06263 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58712e+06 ave 1.58712e+06 max 1.58712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587118 Ave neighs/atom = 396.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84631597182, Press = 0.11876172815866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 Loop time of 62.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.288 hours/ns, 16.067 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.763 | 61.763 | 61.763 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16977 | 0.16977 | 0.16977 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28245 | 0.28245 | 0.28245 | 0.0 | 0.45 Other | | 0.02272 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587876 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86207402712, Press = 0.0682526331820694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 Loop time of 63.0873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.524 hours/ns, 15.851 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.595 | 62.595 | 62.595 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16758 | 0.16758 | 0.16758 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2616 | 0.2616 | 0.2616 | 0.0 | 0.41 Other | | 0.06265 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58813e+06 ave 1.58813e+06 max 1.58813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588130 Ave neighs/atom = 397.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854393841777, Press = 0.0609114014545629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 Loop time of 60.4071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.780 hours/ns, 16.554 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.934 | 59.934 | 59.934 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32186 | 0.32186 | 0.32186 | 0.0 | 0.53 Other | | 0.0427 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58872e+06 ave 1.58872e+06 max 1.58872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588718 Ave neighs/atom = 397.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844599793765, Press = 0.130262859869288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 Loop time of 59.6172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.560 hours/ns, 16.774 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.146 | 59.146 | 59.146 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 0.54 Other | | 0.02232 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59124e+06 ave 1.59124e+06 max 1.59124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591236 Ave neighs/atom = 397.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841128243008, Press = 0.0296447400988558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 Loop time of 59.6015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.556 hours/ns, 16.778 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.129 | 59.129 | 59.129 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.21 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.30201 | 0.30201 | 0.30201 | 0.0 | 0.51 Other | | 0.04244 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59148e+06 ave 1.59148e+06 max 1.59148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591484 Ave neighs/atom = 397.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825834152693, Press = -0.0255949429679402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 Loop time of 59.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.593 hours/ns, 16.741 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.192 | 59.192 | 59.192 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09754 | 0.09754 | 0.09754 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42225 | 0.42225 | 0.42225 | 0.0 | 0.71 Other | | 0.02237 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589266 Ave neighs/atom = 397.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832346546654, Press = -0.090800176620501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 Loop time of 59.8399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.622 hours/ns, 16.711 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.258 | 59.258 | 59.258 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087782 | 0.087782 | 0.087782 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43109 | 0.43109 | 0.43109 | 0.0 | 0.72 Other | | 0.06265 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58908e+06 ave 1.58908e+06 max 1.58908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589080 Ave neighs/atom = 397.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.858117908625, Press = -0.0981678207913957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 Loop time of 59.6067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.557 hours/ns, 16.777 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.995 | 58.995 | 58.995 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40145 | 0.40145 | 0.40145 | 0.0 | 0.67 Other | | 0.04259 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58808e+06 ave 1.58808e+06 max 1.58808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588080 Ave neighs/atom = 397.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863100571898, Press = -0.0822162501177679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 Loop time of 59.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.588 hours/ns, 16.746 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.306 | 59.306 | 59.306 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28072 | 0.28072 | 0.28072 | 0.0 | 0.47 Other | | 0.02246 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587826 Ave neighs/atom = 396.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893617895791, Press = -0.0911796682245043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 Loop time of 61.854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.182 hours/ns, 16.167 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.221 | 61.221 | 61.221 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44281 | 0.44281 | 0.44281 | 0.0 | 0.72 Other | | 0.04257 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58768e+06 ave 1.58768e+06 max 1.58768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587678 Ave neighs/atom = 396.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.898093851325, Press = -0.0995914389674458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 Loop time of 71.5192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.866 hours/ns, 13.982 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.818 | 70.818 | 70.818 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49148 | 0.49148 | 0.49148 | 0.0 | 0.69 Other | | 0.06247 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58772e+06 ave 1.58772e+06 max 1.58772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587724 Ave neighs/atom = 396.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91722149598, Press = -0.239658619077618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 Loop time of 69.6961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.360 hours/ns, 14.348 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.14 | 69.14 | 69.14 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21771 | 0.21771 | 0.21771 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2956 | 0.2956 | 0.2956 | 0.0 | 0.42 Other | | 0.04236 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58657e+06 ave 1.58657e+06 max 1.58657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586574 Ave neighs/atom = 396.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923722996452, Press = -0.296930313712658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 Loop time of 80.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.370 hours/ns, 12.417 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.966 | 79.966 | 79.966 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18314 | 0.18314 | 0.18314 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32162 | 0.32162 | 0.32162 | 0.0 | 0.40 Other | | 0.06236 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58572e+06 ave 1.58572e+06 max 1.58572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585718 Ave neighs/atom = 396.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932991498285, Press = -0.375318464273052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 Loop time of 82.6779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.966 hours/ns, 12.095 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.129 | 82.129 | 82.129 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33998 | 0.33998 | 0.33998 | 0.0 | 0.41 Other | | 0.06198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58479e+06 ave 1.58479e+06 max 1.58479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584788 Ave neighs/atom = 396.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.925250591414, Press = -0.391284046350051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 87000 -11266.044 -11266.044 -11406.798 -11406.798 272.29815 272.29815 66757.367 66757.367 -896.88988 -896.88988 Loop time of 82.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.940 hours/ns, 12.109 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.91 | 81.91 | 81.91 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11713 | 0.11713 | 0.11713 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4544 | 0.4544 | 0.4544 | 0.0 | 0.55 Other | | 0.103 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58431e+06 ave 1.58431e+06 max 1.58431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584312 Ave neighs/atom = 396.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907081353338, Press = -0.232766357131308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11266.044 -11266.044 -11406.798 -11406.798 272.29815 272.29815 66757.367 66757.367 -896.88988 -896.88988 88000 -11268.042 -11268.042 -11411.032 -11411.032 276.6238 276.6238 66705.153 66705.153 -456.55038 -456.55038 Loop time of 80.6637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.407 hours/ns, 12.397 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.014 | 80.014 | 80.014 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18708 | 0.18708 | 0.18708 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40052 | 0.40052 | 0.40052 | 0.0 | 0.50 Other | | 0.06236 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58339e+06 ave 1.58339e+06 max 1.58339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583392 Ave neighs/atom = 395.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911617493504, Press = -0.11556574562905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11268.042 -11268.042 -11411.032 -11411.032 276.6238 276.6238 66705.153 66705.153 -456.55038 -456.55038 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 Loop time of 79.8209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.172 hours/ns, 12.528 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.08 | 79.08 | 79.08 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23702 | 0.23702 | 0.23702 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4412 | 0.4412 | 0.4412 | 0.0 | 0.55 Other | | 0.06226 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585074 Ave neighs/atom = 396.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940284654173, Press = -0.0647324993602695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 Loop time of 76.5775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.272 hours/ns, 13.059 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.747 | 75.747 | 75.747 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58051 | 0.58051 | 0.58051 | 0.0 | 0.76 Other | | 0.0624 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5853e+06 ave 1.5853e+06 max 1.5853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585302 Ave neighs/atom = 396.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949485341191, Press = 0.00649628526972543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 91000 -11268.887 -11268.887 -11408.376 -11408.376 269.85057 269.85057 66734.723 66734.723 -731.43015 -731.43015 Loop time of 73.3944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.387 hours/ns, 13.625 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.816 | 72.816 | 72.816 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3897 | 0.3897 | 0.3897 | 0.0 | 0.53 Other | | 0.04212 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58578e+06 ave 1.58578e+06 max 1.58578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585778 Ave neighs/atom = 396.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 66666.7807776337 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0