# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315641880036*${_u_distance} variable latticeconst_converted equal 3.613315641880036*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331564188004 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6294254851 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6294254851*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6294254851 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47175.629 47175.629 3196.8159 3196.8159 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2817 -1401.2817 Loop time of 91.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.424 hours/ns, 10.926 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.203 | 91.203 | 91.203 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079259 | 0.079259 | 0.079259 | 0.0 | 0.09 Output | 7.02e-05 | 7.02e-05 | 7.02e-05 | 0.0 | 0.00 Modify | 0.19073 | 0.19073 | 0.19073 | 0.0 | 0.21 Other | | 0.05471 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2817 -1401.2817 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35094 -480.35094 Loop time of 81.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.603 hours/ns, 12.290 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.129 | 81.129 | 81.129 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 0.05 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.18137 | 0.18137 | 0.18137 | 0.0 | 0.22 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442046.0 ave 442046 max 442046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442046 Ave neighs/atom = 110.51150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35094 -480.35094 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83337 -639.83337 Loop time of 83.4986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.194 hours/ns, 11.976 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.215 | 83.215 | 83.215 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059115 | 0.059115 | 0.059115 | 0.0 | 0.07 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.20521 | 0.20521 | 0.20521 | 0.0 | 0.25 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443714.0 ave 443714 max 443714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443714 Ave neighs/atom = 110.92850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83337 -639.83337 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44933 -856.44933 Loop time of 84.4342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.454 hours/ns, 11.844 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.192 | 84.192 | 84.192 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059773 | 0.059773 | 0.059773 | 0.0 | 0.07 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.19 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443506.0 ave 443506 max 443506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443506 Ave neighs/atom = 110.87650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44933 -856.44933 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55741 513.55741 Loop time of 81.9578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.766 hours/ns, 12.201 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.69 | 81.69 | 81.69 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.20986 | 0.20986 | 0.20986 | 0.0 | 0.26 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442858.0 ave 442858 max 442858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442858 Ave neighs/atom = 110.71450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.452432321721, Press = 727.423149762645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55741 513.55741 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.2023 1491.2023 Loop time of 80.0441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.234 hours/ns, 12.493 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.763 | 79.763 | 79.763 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089041 | 0.089041 | 0.089041 | 0.0 | 0.11 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17315 | 0.17315 | 0.17315 | 0.0 | 0.22 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444602.0 ave 444602 max 444602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444602 Ave neighs/atom = 111.15050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.610071860464, Press = 17.7903324621391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.2023 1491.2023 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1867 -1036.1867 Loop time of 81.0027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.501 hours/ns, 12.345 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.757 | 80.757 | 80.757 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039268 | 0.039268 | 0.039268 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18704 | 0.18704 | 0.18704 | 0.0 | 0.23 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445814.0 ave 445814 max 445814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445814 Ave neighs/atom = 111.45350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012114543448, Press = -4.48329116420616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1867 -1036.1867 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.71902 -711.71902 Loop time of 82.7545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.987 hours/ns, 12.084 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.487 | 82.487 | 82.487 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041658 | 0.041658 | 0.041658 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20677 | 0.20677 | 0.20677 | 0.0 | 0.25 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442684.0 ave 442684 max 442684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442684 Ave neighs/atom = 110.67100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088072882087, Press = 19.9536902988744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.71902 -711.71902 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41892 273.41892 47847.43 47847.43 1351.3959 1351.3959 Loop time of 84.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.441 hours/ns, 11.850 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.162 | 84.162 | 84.162 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.05 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.1669 | 0.1669 | 0.1669 | 0.0 | 0.20 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443168.0 ave 443168 max 443168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443168 Ave neighs/atom = 110.79200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383464303142, Press = 12.2281008929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41892 273.41892 47847.43 47847.43 1351.3959 1351.3959 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42878 394.42878 Loop time of 84.623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.506 hours/ns, 11.817 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.399 | 84.399 | 84.399 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038562 | 0.038562 | 0.038562 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.20 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444808.0 ave 444808 max 444808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444808 Ave neighs/atom = 111.20200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298219266166, Press = 4.11257026121024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42878 394.42878 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89318 266.89318 47903.178 47903.178 -896.70056 -896.70056 Loop time of 83.8573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.294 hours/ns, 11.925 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.569 | 83.569 | 83.569 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19441 | 0.19441 | 0.19441 | 0.0 | 0.23 Other | | 0.03406 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444260.0 ave 444260 max 444260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444260 Ave neighs/atom = 111.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.181711734934, Press = 2.01454152236181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89318 266.89318 47903.178 47903.178 -896.70056 -896.70056 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.45387 272.45387 47887.829 47887.829 -429.56659 -429.56659 Loop time of 85.7977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.833 hours/ns, 11.655 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.494 | 85.494 | 85.494 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0791 | 0.0791 | 0.0791 | 0.0 | 0.09 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.18598 | 0.18598 | 0.18598 | 0.0 | 0.22 Other | | 0.03889 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443094.0 ave 443094 max 443094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443094 Ave neighs/atom = 110.77350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921834806238, Press = 11.4619042434877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.45387 272.45387 47887.829 47887.829 -429.56659 -429.56659 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.74981 273.74981 47798.836 47798.836 2059.7649 2059.7649 Loop time of 84.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.588 hours/ns, 11.776 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.693 | 84.693 | 84.693 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16641 | 0.16641 | 0.16641 | 0.0 | 0.20 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443856.0 ave 443856 max 443856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443856 Ave neighs/atom = 110.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.93982396031, Press = 2.55592050800511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.74981 273.74981 47798.836 47798.836 2059.7649 2059.7649 14000 -13872.137 -13872.137 -14013.704 -14013.704 273.8704 273.8704 47913.941 47913.941 -537.52719 -537.52719 Loop time of 86.16 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.933 hours/ns, 11.606 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.891 | 85.891 | 85.891 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.20905 | 0.20905 | 0.20905 | 0.0 | 0.24 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446728.0 ave 446728 max 446728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446728 Ave neighs/atom = 111.68200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.053899106689, Press = 0.995065229557425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13872.137 -13872.137 -14013.704 -14013.704 273.8704 273.8704 47913.941 47913.941 -537.52719 -537.52719 15000 -13879.087 -13879.087 -14019.723 -14019.723 272.07033 272.07033 47872.853 47872.853 -92.749611 -92.749611 Loop time of 84.8734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.576 hours/ns, 11.782 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.649 | 84.649 | 84.649 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442524.0 ave 442524 max 442524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442524 Ave neighs/atom = 110.63100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.187713727632, Press = 3.89326154696486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13879.087 -13879.087 -14019.723 -14019.723 272.07033 272.07033 47872.853 47872.853 -92.749611 -92.749611 16000 -13882.534 -13882.534 -14022.506 -14022.506 270.78406 270.78406 47843.477 47843.477 496.4608 496.4608 Loop time of 86.5306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.036 hours/ns, 11.557 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.23 | 86.23 | 86.23 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05909 | 0.05909 | 0.05909 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.20242 | 0.20242 | 0.20242 | 0.0 | 0.23 Other | | 0.039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444502.0 ave 444502 max 444502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444502 Ave neighs/atom = 111.12550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159125086444, Press = 3.81869006753449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13882.534 -13882.534 -14022.506 -14022.506 270.78406 270.78406 47843.477 47843.477 496.4608 496.4608 17000 -13874.859 -13874.859 -14016.184 -14016.184 273.40168 273.40168 47860.733 47860.733 749.66997 749.66997 Loop time of 86.1002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.917 hours/ns, 11.614 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.816 | 85.816 | 85.816 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038932 | 0.038932 | 0.038932 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.22612 | 0.22612 | 0.22612 | 0.0 | 0.26 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445170.0 ave 445170 max 445170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445170 Ave neighs/atom = 111.29250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.066263911662, Press = 1.52142141660093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13874.859 -13874.859 -14016.184 -14016.184 273.40168 273.40168 47860.733 47860.733 749.66997 749.66997 18000 -13878.776 -13878.776 -14019.456 -14019.456 272.1545 272.1545 47905.879 47905.879 -1029.7438 -1029.7438 Loop time of 84.9004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.583 hours/ns, 11.779 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.64 | 84.64 | 84.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039736 | 0.039736 | 0.039736 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.24 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444796.0 ave 444796 max 444796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444796 Ave neighs/atom = 111.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.204386515285, Press = 0.340160301967611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13878.776 -13878.776 -14019.456 -14019.456 272.1545 272.1545 47905.879 47905.879 -1029.7438 -1029.7438 19000 -13872.614 -13872.614 -14012.904 -14012.904 271.40184 271.40184 47911.367 47911.367 -425.91869 -425.91869 Loop time of 86.7931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.109 hours/ns, 11.522 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.542 | 86.542 | 86.542 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16783 | 0.16783 | 0.16783 | 0.0 | 0.19 Other | | 0.04309 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442942.0 ave 442942 max 442942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442942 Ave neighs/atom = 110.73550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271030224764, Press = 4.28234580300678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13872.614 -13872.614 -14012.904 -14012.904 271.40184 271.40184 47911.367 47911.367 -425.91869 -425.91869 20000 -13878.854 -13878.854 -14021.138 -14021.138 275.25795 275.25795 47801.164 47801.164 1901.1534 1901.1534 Loop time of 85.2379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.677 hours/ns, 11.732 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.934 | 84.934 | 84.934 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058578 | 0.058578 | 0.058578 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.27 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442822.0 ave 442822 max 442822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442822 Ave neighs/atom = 110.70550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281288802521, Press = 2.59563405367363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13878.854 -13878.854 -14021.138 -14021.138 275.25795 275.25795 47801.164 47801.164 1901.1534 1901.1534 21000 -13877.937 -13877.937 -14019.828 -14019.828 274.49874 274.49874 47885.926 47885.926 -308.29373 -308.29373 Loop time of 85.0219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.617 hours/ns, 11.762 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.79 | 84.79 | 84.79 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045341 | 0.045341 | 0.045341 | 0.0 | 0.05 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.20 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446962.0 ave 446962 max 446962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446962 Ave neighs/atom = 111.74050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318168685976, Press = -1.96266589186665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13877.937 -13877.937 -14019.828 -14019.828 274.49874 274.49874 47885.926 47885.926 -308.29373 -308.29373 22000 -13871.594 -13871.594 -14015.363 -14015.363 278.131 278.131 47937.857 47937.857 -1380.7193 -1380.7193 Loop time of 77.4396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.511 hours/ns, 12.913 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.212 | 77.212 | 77.212 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0389 | 0.0389 | 0.0389 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.22 Other | | 0.02091 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444026.0 ave 444026 max 444026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444026 Ave neighs/atom = 111.00650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330013220221, Press = 3.18492900472799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13871.594 -13871.594 -14015.363 -14015.363 278.131 278.131 47937.857 47937.857 -1380.7193 -1380.7193 23000 -13879.369 -13879.369 -14017.594 -14017.594 267.40566 267.40566 47845.711 47845.711 978.44261 978.44261 Loop time of 79.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.624 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.933 | 78.933 | 78.933 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22652 | 0.22652 | 0.22652 | 0.0 | 0.29 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441634.0 ave 441634 max 441634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441634 Ave neighs/atom = 110.40850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394597968829, Press = 2.64490701499959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13879.369 -13879.369 -14017.594 -14017.594 267.40566 267.40566 47845.711 47845.711 978.44261 978.44261 24000 -13873.86 -13873.86 -14017.551 -14017.551 277.98004 277.98004 47878.972 47878.972 152.93074 152.93074 Loop time of 78.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.739 hours/ns, 12.778 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.013 | 78.013 | 78.013 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.24 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445318.0 ave 445318 max 445318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445318 Ave neighs/atom = 111.32950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.433329156423, Press = 0.828395918597655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13873.86 -13873.86 -14017.551 -14017.551 277.98004 277.98004 47878.972 47878.972 152.93074 152.93074 25000 -13878.094 -13878.094 -14016.852 -14016.852 268.43782 268.43782 47901.768 47901.768 -532.73325 -532.73325 Loop time of 76.0105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.114 hours/ns, 13.156 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.768 | 75.768 | 75.768 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056047 | 0.056047 | 0.056047 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 0.22 Other | | 0.0191 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443810.0 ave 443810 max 443810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443810 Ave neighs/atom = 110.95250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45443262908, Press = 1.15827175819308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13878.094 -13878.094 -14016.852 -14016.852 268.43782 268.43782 47901.768 47901.768 -532.73325 -532.73325 26000 -13874.284 -13874.284 -14015.513 -14015.513 273.21815 273.21815 47880.95 47880.95 323.9767 323.9767 Loop time of 71.5024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.862 hours/ns, 13.986 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.279 | 71.279 | 71.279 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.23 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442990.0 ave 442990 max 442990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442990 Ave neighs/atom = 110.74750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.534138305027, Press = 4.75688632799694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13874.284 -13874.284 -14015.513 -14015.513 273.21815 273.21815 47880.95 47880.95 323.9767 323.9767 27000 -13875.221 -13875.221 -14015.399 -14015.399 271.18345 271.18345 47810.05 47810.05 2277.5676 2277.5676 Loop time of 68.3745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.153 | 68.153 | 68.153 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038435 | 0.038435 | 0.038435 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.24 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443842.0 ave 443842 max 443842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443842 Ave neighs/atom = 110.96050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.499890124883, Press = 1.04699702687585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13875.221 -13875.221 -14015.399 -14015.399 271.18345 271.18345 47810.05 47810.05 2277.5676 2277.5676 28000 -13877.679 -13877.679 -14017.974 -14017.974 271.4108 271.4108 47903.119 47903.119 -599.8918 -599.8918 Loop time of 68.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.061 hours/ns, 14.573 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.399 | 68.399 | 68.399 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038143 | 0.038143 | 0.038143 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.24 Other | | 0.0189 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446118.0 ave 446118 max 446118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446118 Ave neighs/atom = 111.52950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537162145178, Press = -0.411205595979188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13877.679 -13877.679 -14017.974 -14017.974 271.4108 271.4108 47903.119 47903.119 -599.8918 -599.8918 29000 -13874.439 -13874.439 -14016.595 -14016.595 275.01082 275.01082 47898.462 47898.462 -412.37427 -412.37427 Loop time of 69.1127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.889 | 68.889 | 68.889 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.24 Other | | 0.01888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442956.0 ave 442956 max 442956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442956 Ave neighs/atom = 110.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.551471617074, Press = 2.3539246175615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13874.439 -13874.439 -14016.595 -14016.595 275.01082 275.01082 47898.462 47898.462 -412.37427 -412.37427 30000 -13877.533 -13877.533 -14018.806 -14018.806 273.30369 273.30369 47848.229 47848.229 797.89419 797.89419 Loop time of 68.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.930 hours/ns, 14.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.925 | 67.925 | 67.925 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 0.24 Other | | 0.01895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443144.0 ave 443144 max 443144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443144 Ave neighs/atom = 110.78600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.524091589732, Press = 1.59152019265705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13877.533 -13877.533 -14018.806 -14018.806 273.30369 273.30369 47848.229 47848.229 797.89419 797.89419 31000 -13872.989 -13872.989 -14013.931 -14013.931 272.66046 272.66046 47869.437 47869.437 766.43924 766.43924 Loop time of 68.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.124 hours/ns, 14.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.624 | 68.624 | 68.624 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.24 Other | | 0.0189 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444630.0 ave 444630 max 444630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444630 Ave neighs/atom = 111.15750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53575438381, Press = 0.770876658434623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13872.989 -13872.989 -14013.931 -14013.931 272.66046 272.66046 47869.437 47869.437 766.43924 766.43924 32000 -13879.216 -13879.216 -14016.851 -14016.851 266.26456 266.26456 47909.664 47909.664 -873.25954 -873.25954 Loop time of 68.8381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.122 hours/ns, 14.527 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.614 | 68.614 | 68.614 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.24 Other | | 0.01905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444148.0 ave 444148 max 444148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444148 Ave neighs/atom = 111.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.564187570109, Press = -0.408830231567357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13879.216 -13879.216 -14016.851 -14016.851 266.26456 266.26456 47909.664 47909.664 -873.25954 -873.25954 33000 -13873.798 -13873.798 -14016.453 -14016.453 275.975 275.975 47918.118 47918.118 -833.63579 -833.63579 Loop time of 68.4103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.003 hours/ns, 14.618 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.188 | 68.188 | 68.188 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 0.06 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.24 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442758.0 ave 442758 max 442758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442758 Ave neighs/atom = 110.68950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.627699534258, Press = 2.34598856187658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13873.798 -13873.798 -14016.453 -14016.453 275.975 275.975 47918.118 47918.118 -833.63579 -833.63579 34000 -13876.106 -13876.106 -14019.155 -14019.155 276.73829 276.73829 47832.256 47832.256 1316.513 1316.513 Loop time of 68.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.077 hours/ns, 14.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.454 | 68.454 | 68.454 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.24 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442364.0 ave 442364 max 442364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442364 Ave neighs/atom = 110.59100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.629315803633, Press = 1.86347148602763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13876.106 -13876.106 -14019.155 -14019.155 276.73829 276.73829 47832.256 47832.256 1316.513 1316.513 35000 -13881.474 -13881.474 -14021.613 -14021.613 271.10876 271.10876 47849.081 47849.081 480.35176 480.35176 Loop time of 68.9358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.149 hours/ns, 14.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.713 | 68.713 | 68.713 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038559 | 0.038559 | 0.038559 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.24 Other | | 0.01888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445510.0 ave 445510 max 445510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445510 Ave neighs/atom = 111.37750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.621993234882, Press = 0.344247536945037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13881.474 -13881.474 -14021.613 -14021.613 271.10876 271.10876 47849.081 47849.081 480.35176 480.35176 36000 -13877.841 -13877.841 -14017.126 -14017.126 269.45754 269.45754 47897.99 47897.99 -531.03914 -531.03914 Loop time of 68.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.148 hours/ns, 14.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.71 | 68.71 | 68.71 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03855 | 0.03855 | 0.03855 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.24 Other | | 0.0189 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445216.0 ave 445216 max 445216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445216 Ave neighs/atom = 111.30400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.579364003558, Press = 0.568871842031988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13877.841 -13877.841 -14017.126 -14017.126 269.45754 269.45754 47897.99 47897.99 -531.03914 -531.03914 37000 -13878.429 -13878.429 -14018.153 -14018.153 270.30459 270.30459 47880.502 47880.502 -78.99403 -78.99403 Loop time of 68.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.948 | 67.948 | 67.948 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.24 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443442.0 ave 443442 max 443442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443442 Ave neighs/atom = 110.86050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.512669322521, Press = 1.60402175608203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13878.429 -13878.429 -14018.153 -14018.153 270.30459 270.30459 47880.502 47880.502 -78.99403 -78.99403 38000 -13876.028 -13876.028 -14018.004 -14018.004 274.66327 274.66327 47863.755 47863.755 509.5742 509.5742 Loop time of 68.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.047 hours/ns, 14.584 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.347 | 68.347 | 68.347 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038358 | 0.038358 | 0.038358 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.24 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443850.0 ave 443850 max 443850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443850 Ave neighs/atom = 110.96250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474204744839, Press = 0.801206686071859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.028 -13876.028 -14018.004 -14018.004 274.66327 274.66327 47863.755 47863.755 509.5742 509.5742 39000 -13874.264 -13874.264 -14018.392 -14018.392 278.82634 278.82634 47881.61 47881.61 -102.11086 -102.11086 Loop time of 68.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.958 hours/ns, 14.652 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.026 | 68.026 | 68.026 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038487 | 0.038487 | 0.038487 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.24 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444852.0 ave 444852 max 444852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444852 Ave neighs/atom = 111.21300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.460932307798, Press = 0.779239953793093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13874.264 -13874.264 -14018.392 -14018.392 278.82634 278.82634 47881.61 47881.61 -102.11086 -102.11086 40000 -13877.647 -13877.647 -14020.437 -14020.437 276.23714 276.23714 47881.022 47881.022 -367.16082 -367.16082 Loop time of 68.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.981 hours/ns, 14.635 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.103 | 68.103 | 68.103 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.17013 | 0.17013 | 0.17013 | 0.0 | 0.25 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444370.0 ave 444370 max 444370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444370 Ave neighs/atom = 111.09250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.515953169112, Press = 1.04498153992958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13877.647 -13877.647 -14020.437 -14020.437 276.23714 276.23714 47881.022 47881.022 -367.16082 -367.16082 41000 -13873.802 -13873.802 -14016.652 -14016.652 276.35251 276.35251 47833.26 47833.26 1477.6366 1477.6366 Loop time of 68.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.157 hours/ns, 14.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.742 | 68.742 | 68.742 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0385 | 0.0385 | 0.0385 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.24 Other | | 0.01876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443920.0 ave 443920 max 443920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443920 Ave neighs/atom = 110.98000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.535700020961, Press = 0.985801936122277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13873.802 -13873.802 -14016.652 -14016.652 276.35251 276.35251 47833.26 47833.26 1477.6366 1477.6366 42000 -13878.549 -13878.549 -14019.674 -14019.674 273.01572 273.01572 47894.636 47894.636 -713.97841 -713.97841 Loop time of 68.5668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.046 hours/ns, 14.584 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.345 | 68.345 | 68.345 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 0.24 Other | | 0.01876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445628.0 ave 445628 max 445628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445628 Ave neighs/atom = 111.40700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.519008775338, Press = -1.24541617553705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13878.549 -13878.549 -14019.674 -14019.674 273.01572 273.01572 47894.636 47894.636 -713.97841 -713.97841 43000 -13877.531 -13877.531 -14018.693 -14018.693 273.08877 273.08877 47931.73 47931.73 -1595.9941 -1595.9941 Loop time of 68.4107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.003 hours/ns, 14.618 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.189 | 68.189 | 68.189 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038192 | 0.038192 | 0.038192 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.24 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443626.0 ave 443626 max 443626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443626 Ave neighs/atom = 110.90650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.494608042416, Press = 1.15598594548722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13877.531 -13877.531 -14018.693 -14018.693 273.08877 273.08877 47931.73 47931.73 -1595.9941 -1595.9941 44000 -13879.842 -13879.842 -14019.588 -14019.588 270.34736 270.34736 47847.306 47847.306 690.71689 690.71689 Loop time of 68.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.039 hours/ns, 14.590 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.317 | 68.317 | 68.317 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038272 | 0.038272 | 0.038272 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.24 Other | | 0.01881 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442068.0 ave 442068 max 442068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442068 Ave neighs/atom = 110.51700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.445294252366, Press = 1.54460678612366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13879.842 -13879.842 -14019.588 -14019.588 270.34736 270.34736 47847.306 47847.306 690.71689 690.71689 45000 -13877.775 -13877.775 -14018.915 -14018.915 273.04427 273.04427 47856.988 47856.988 565.23905 565.23905 Loop time of 68.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.028 hours/ns, 14.598 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.278 | 68.278 | 68.278 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038386 | 0.038386 | 0.038386 | 0.0 | 0.06 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.24 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445262.0 ave 445262 max 445262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445262 Ave neighs/atom = 111.31550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436500534498, Press = 0.257095711420225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13877.775 -13877.775 -14018.915 -14018.915 273.04427 273.04427 47856.988 47856.988 565.23905 565.23905 46000 -13879.01 -13879.01 -14018.912 -14018.912 270.6499 270.6499 47900.482 47900.482 -788.22802 -788.22802 Loop time of 68.439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.011 hours/ns, 14.612 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.214 | 68.214 | 68.214 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 0.25 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444928.0 ave 444928 max 444928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444928 Ave neighs/atom = 111.23200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.382733857087, Press = 0.135991957843951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13879.01 -13879.01 -14018.912 -14018.912 270.6499 270.6499 47900.482 47900.482 -788.22802 -788.22802 47000 -13879.642 -13879.642 -14018.801 -14018.801 269.21394 269.21394 47936.603 47936.603 -1719.2981 -1719.2981 Loop time of 68.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.953 hours/ns, 14.656 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.009 | 68.009 | 68.009 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038184 | 0.038184 | 0.038184 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.24 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443088.0 ave 443088 max 443088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443088 Ave neighs/atom = 110.77200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.384012323728, Press = 2.0051325883533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13879.642 -13879.642 -14018.801 -14018.801 269.21394 269.21394 47936.603 47936.603 -1719.2981 -1719.2981 48000 -13876.718 -13876.718 -14019.224 -14019.224 275.68888 275.68888 47803.422 47803.422 1935.1176 1935.1176 Loop time of 68.0521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.903 hours/ns, 14.695 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.827 | 67.827 | 67.827 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03828 | 0.03828 | 0.03828 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.25 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441940.0 ave 441940 max 441940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441940 Ave neighs/atom = 110.48500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393973923314, Press = 1.45320161748004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.718 -13876.718 -14019.224 -14019.224 275.68888 275.68888 47803.422 47803.422 1935.1176 1935.1176 49000 -13880.238 -13880.238 -14021.018 -14021.018 272.34793 272.34793 47862.065 47862.065 56.784684 56.784684 Loop time of 67.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.817 hours/ns, 14.762 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.522 | 67.522 | 67.522 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037768 | 0.037768 | 0.037768 | 0.0 | 0.06 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.24 Other | | 0.01855 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446514.0 ave 446514 max 446514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446514 Ave neighs/atom = 111.62850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397048708415, Press = 0.100272586882589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13880.238 -13880.238 -14021.018 -14021.018 272.34793 272.34793 47862.065 47862.065 56.784684 56.784684 50000 -13876.557 -13876.557 -14019.792 -14019.792 277.09768 277.09768 47899.743 47899.743 -808.35081 -808.35081 Loop time of 66.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.547 hours/ns, 14.977 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.553 | 66.553 | 66.553 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037558 | 0.037558 | 0.037558 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.24 Other | | 0.01837 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444382.0 ave 444382 max 444382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444382 Ave neighs/atom = 111.09550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.377503993202, Press = 0.50012825940995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13876.557 -13876.557 -14019.792 -14019.792 277.09768 277.09768 47899.743 47899.743 -808.35081 -808.35081 51000 -13877.03 -13877.03 -14017.7 -14017.7 272.13626 272.13626 47885.506 47885.506 -182.82148 -182.82148 Loop time of 86.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.165 hours/ns, 11.495 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.737 | 86.737 | 86.737 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07471 | 0.07471 | 0.07471 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.19 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443562.0 ave 443562 max 443562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443562 Ave neighs/atom = 110.89050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.336052760192, Press = 0.996715559522827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13877.03 -13877.03 -14017.7 -14017.7 272.13626 272.13626 47885.506 47885.506 -182.82148 -182.82148 52000 -13875.952 -13875.952 -14017.745 -14017.745 274.30808 274.30808 47824.865 47824.865 1589.8375 1589.8375 Loop time of 90.7867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.219 hours/ns, 11.015 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.56 | 90.56 | 90.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038424 | 0.038424 | 0.038424 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.19 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443448.0 ave 443448 max 443448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443448 Ave neighs/atom = 110.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.307243366302, Press = 0.960017266641971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13875.952 -13875.952 -14017.745 -14017.745 274.30808 274.30808 47824.865 47824.865 1589.8375 1589.8375 53000 -13877.959 -13877.959 -14017.375 -14017.375 269.70874 269.70874 47858.615 47858.615 579.95607 579.95607 Loop time of 92.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.567 hours/ns, 10.865 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.75 | 91.75 | 91.75 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058897 | 0.058897 | 0.058897 | 0.0 | 0.06 Output | 9.17e-05 | 9.17e-05 | 9.17e-05 | 0.0 | 0.00 Modify | 0.21212 | 0.21212 | 0.21212 | 0.0 | 0.23 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446006.0 ave 446006 max 446006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446006 Ave neighs/atom = 111.50150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271394724398, Press = -0.47962064113667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13877.959 -13877.959 -14017.375 -14017.375 269.70874 269.70874 47858.615 47858.615 579.95607 579.95607 54000 -13879.887 -13879.887 -14021.412 -14021.412 273.79003 273.79003 47940.054 47940.054 -2141.9703 -2141.9703 Loop time of 91.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.370 hours/ns, 10.949 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.096 | 91.096 | 91.096 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039046 | 0.039046 | 0.039046 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.17853 | 0.17853 | 0.17853 | 0.0 | 0.20 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444460.0 ave 444460 max 444460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444460 Ave neighs/atom = 111.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270766691088, Press = 0.519779504466232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13879.887 -13879.887 -14021.412 -14021.412 273.79003 273.79003 47940.054 47940.054 -2141.9703 -2141.9703 55000 -13877.191 -13877.191 -14020.516 -14020.516 277.27105 277.27105 47863.033 47863.033 194.37409 194.37409 Loop time of 90.3962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.110 hours/ns, 11.062 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.052 | 90.052 | 90.052 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 0.04 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.24575 | 0.24575 | 0.24575 | 0.0 | 0.27 Other | | 0.05914 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441646.0 ave 441646 max 441646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441646 Ave neighs/atom = 110.41150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.272369484089, Press = 1.45932558282694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13877.191 -13877.191 -14020.516 -14020.516 277.27105 277.27105 47863.033 47863.033 194.37409 194.37409 56000 -13877.222 -13877.222 -14018.425 -14018.425 273.16722 273.16722 47830.703 47830.703 1253.8518 1253.8518 Loop time of 91.2465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.346 hours/ns, 10.959 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.939 | 90.939 | 90.939 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038917 | 0.038917 | 0.038917 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.24955 | 0.24955 | 0.24955 | 0.0 | 0.27 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444386.0 ave 444386 max 444386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444386 Ave neighs/atom = 111.09650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.269539660069, Press = 0.365724412506515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13877.222 -13877.222 -14018.425 -14018.425 273.16722 273.16722 47830.703 47830.703 1253.8518 1253.8518 57000 -13880.463 -13880.463 -14017.778 -14017.778 265.64494 265.64494 47913.492 47913.492 -1195.6125 -1195.6125 Loop time of 88.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.710 hours/ns, 11.242 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.642 | 88.642 | 88.642 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079044 | 0.079044 | 0.079044 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.24 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 445332.0 ave 445332 max 445332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445332 Ave neighs/atom = 111.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47875.9511487261 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0