# 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_CuCo__MO_849011491644_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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 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 3196.8241 3196.8241 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2819 -1401.2819 Loop time of 46.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.964 hours/ns, 21.427 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.397 | 46.397 | 46.397 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059176 | 0.059176 | 0.059176 | 0.0 | 0.13 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.18308 | 0.18308 | 0.18308 | 0.0 | 0.39 Other | | 0.02968 | | | 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: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13870.076 -13870.076 -14014.445 -14014.445 279.29183 279.29183 47934.911 47934.911 -1401.2819 -1401.2819 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.351 -480.351 Loop time of 48.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.52 | 48.52 | 48.52 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 0.08 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.19751 | 0.19751 | 0.19751 | 0.0 | 0.40 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248176.0 ave 248176 max 248176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248176 Ave neighs/atom = 62.044000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.351 -480.351 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83354 -639.83354 Loop time of 50.3088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.975 hours/ns, 19.877 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.013 | 50.013 | 50.013 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059866 | 0.059866 | 0.059866 | 0.0 | 0.12 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.21611 | 0.21611 | 0.21611 | 0.0 | 0.43 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248508.0 ave 248508 max 248508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248508 Ave neighs/atom = 62.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83354 -639.83354 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44909 -856.44909 Loop time of 51.7715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.381 hours/ns, 19.316 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.496 | 51.496 | 51.496 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054315 | 0.054315 | 0.054315 | 0.0 | 0.10 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.19728 | 0.19728 | 0.19728 | 0.0 | 0.38 Other | | 0.02374 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248268.0 ave 248268 max 248268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248268 Ave neighs/atom = 62.067000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44909 -856.44909 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55703 513.55703 Loop time of 50.5805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.050 hours/ns, 19.770 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.303 | 50.303 | 50.303 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.19908 | 0.19908 | 0.19908 | 0.0 | 0.39 Other | | 0.03935 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248492.0 ave 248492 max 248492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248492 Ave neighs/atom = 62.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.452431478492, Press = 727.423106838364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13880.22 -13880.22 -14017.363 -14017.363 265.31182 265.31182 47860.951 47860.951 513.55703 513.55703 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.2025 1491.2025 Loop time of 48.7872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.552 hours/ns, 20.497 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.562 | 48.562 | 48.562 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039405 | 0.039405 | 0.039405 | 0.0 | 0.08 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.34 Other | | 0.01916 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248856.0 ave 248856 max 248856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248856 Ave neighs/atom = 62.214000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.610071935885, Press = 17.7903428597194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13874.143 -13874.143 -14020.344 -14020.344 282.83644 282.83644 47823.358 47823.358 1491.2025 1491.2025 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1863 -1036.1863 Loop time of 50.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.964 hours/ns, 19.892 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.026 | 50.026 | 50.026 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039408 | 0.039408 | 0.039408 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.1874 | 0.1874 | 0.1874 | 0.0 | 0.37 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249112.0 ave 249112 max 249112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249112 Ave neighs/atom = 62.278000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012114543748, Press = -4.48329208687784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13880.514 -13880.514 -14019.502 -14019.502 268.88252 268.88252 47908.507 47908.507 -1036.1863 -1036.1863 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.7199 -711.7199 Loop time of 49.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.740 ns/day, 13.791 hours/ns, 20.142 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.382 | 49.382 | 49.382 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039804 | 0.039804 | 0.039804 | 0.0 | 0.08 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.18746 | 0.18746 | 0.18746 | 0.0 | 0.38 Other | | 0.03935 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248124.0 ave 248124 max 248124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248124 Ave neighs/atom = 62.031000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088072741246, Press = 19.9536928731175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13879.31 -13879.31 -14018.24 -14018.24 268.76918 268.76918 47900.154 47900.154 -711.7199 -711.7199 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41892 273.41892 47847.43 47847.43 1351.3957 1351.3957 Loop time of 48.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.769 ns/day, 13.565 hours/ns, 20.477 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.519 | 48.519 | 48.519 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039418 | 0.039418 | 0.039418 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.53 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248308.0 ave 248308 max 248308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248308 Ave neighs/atom = 62.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383464255597, Press = 12.2281028848539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13873.264 -13873.264 -14014.598 -14014.598 273.41892 273.41892 47847.43 47847.43 1351.3957 1351.3957 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42874 394.42874 Loop time of 47.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.235 hours/ns, 20.988 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.397 | 47.397 | 47.397 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042232 | 0.042232 | 0.042232 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.18783 | 0.18783 | 0.18783 | 0.0 | 0.39 Other | | 0.02011 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249208.0 ave 249208 max 249208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249208 Ave neighs/atom = 62.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.298218927194, Press = 4.11257335765675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13875.848 -13875.848 -14016.169 -14016.169 271.46095 271.46095 47872.004 47872.004 394.42874 394.42874 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89318 266.89318 47903.178 47903.178 -896.70186 -896.70186 Loop time of 47.098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.834 ns/day, 13.083 hours/ns, 21.232 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.846 | 46.846 | 46.846 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042112 | 0.042112 | 0.042112 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.40 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248828.0 ave 248828 max 248828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248828 Ave neighs/atom = 62.207000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.181711124323, Press = 2.01453992075014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13880.74 -13880.74 -14018.7 -14018.7 266.89318 266.89318 47903.178 47903.178 -896.70186 -896.70186 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.4539 272.4539 47887.829 47887.829 -429.56158 -429.56158 Loop time of 46.7556 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.388 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.514 | 46.514 | 46.514 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039378 | 0.039378 | 0.039378 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18238 | 0.18238 | 0.18238 | 0.0 | 0.39 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248196.0 ave 248196 max 248196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248196 Ave neighs/atom = 62.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921835659273, Press = 11.4619190633134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13879.029 -13879.029 -14019.863 -14019.863 272.4539 272.4539 47887.829 47887.829 -429.56158 -429.56158 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.74981 273.74981 47798.836 47798.836 2059.7491 2059.7491 Loop time of 49.4095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.239 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.111 | 49.111 | 49.111 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049544 | 0.049544 | 0.049544 | 0.0 | 0.10 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.22823 | 0.22823 | 0.22823 | 0.0 | 0.46 Other | | 0.02017 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248038.0 ave 248038 max 248038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248038 Ave neighs/atom = 62.009500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939815223532, Press = 2.55583020481217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13879.086 -13879.086 -14020.59 -14020.59 273.74981 273.74981 47798.836 47798.836 2059.7491 2059.7491 14000 -13872.14 -13872.14 -14013.705 -14013.705 273.86852 273.86852 47913.931 47913.931 -537.42377 -537.42377 Loop time of 49.2528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.681 hours/ns, 20.303 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.006 | 49.006 | 49.006 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039677 | 0.039677 | 0.039677 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18758 | 0.18758 | 0.18758 | 0.0 | 0.38 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249676.0 ave 249676 max 249676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249676 Ave neighs/atom = 62.419000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.053838874121, Press = 0.995201009134963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13872.14 -13872.14 -14013.705 -14013.705 273.86852 273.86852 47913.931 47913.931 -537.42377 -537.42377 15000 -13879.09 -13879.09 -14019.725 -14019.725 272.06687 272.06687 47872.855 47872.855 -93.022831 -93.022831 Loop time of 49.3435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.707 hours/ns, 20.266 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.055 | 49.055 | 49.055 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059928 | 0.059928 | 0.059928 | 0.0 | 0.12 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18892 | 0.18892 | 0.18892 | 0.0 | 0.38 Other | | 0.03968 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248060.0 ave 248060 max 248060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248060 Ave neighs/atom = 62.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.187708733745, Press = 3.89239994614727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13879.09 -13879.09 -14019.725 -14019.725 272.06687 272.06687 47872.855 47872.855 -93.022831 -93.022831 16000 -13882.526 -13882.526 -14022.502 -14022.502 270.7925 270.7925 47843.464 47843.464 497.36075 497.36075 Loop time of 49.3461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.707 hours/ns, 20.265 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.059 | 49.059 | 49.059 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039893 | 0.039893 | 0.039893 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22676 | 0.22676 | 0.22676 | 0.0 | 0.46 Other | | 0.02023 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248612.0 ave 248612 max 248612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248612 Ave neighs/atom = 62.153000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159248443541, Press = 3.82004056124822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13882.526 -13882.526 -14022.502 -14022.502 270.7925 270.7925 47843.464 47843.464 497.36075 497.36075 17000 -13874.87 -13874.87 -14016.19 -14016.19 273.3917 273.3917 47860.675 47860.675 750.53668 750.53668 Loop time of 49.2317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.675 hours/ns, 20.312 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.983 | 48.983 | 48.983 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059696 | 0.059696 | 0.059696 | 0.0 | 0.12 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.17002 | 0.17002 | 0.17002 | 0.0 | 0.35 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248902.0 ave 248902 max 248902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248902 Ave neighs/atom = 62.225500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.066182075856, Press = 1.51775820130511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13874.87 -13874.87 -14016.19 -14016.19 273.3917 273.3917 47860.675 47860.675 750.53668 750.53668 18000 -13878.83 -13878.83 -14019.509 -14019.509 272.15405 272.15405 47903.813 47903.813 -976.75808 -976.75808 Loop time of 49.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.105 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.514 | 49.514 | 49.514 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039559 | 0.039559 | 0.039559 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.33 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248746.0 ave 248746 max 248746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248746 Ave neighs/atom = 62.186500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.204633778633, Press = 0.309421508732279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13878.83 -13878.83 -14019.509 -14019.509 272.15405 272.15405 47903.813 47903.813 -976.75808 -976.75808 19000 -13872.794 -13872.794 -14012.99 -14012.99 271.21956 271.21956 47912.299 47912.299 -464.5462 -464.5462 Loop time of 46.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.353 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.555 | 46.555 | 46.555 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059879 | 0.059879 | 0.059879 | 0.0 | 0.13 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.1973 | 0.1973 | 0.1973 | 0.0 | 0.42 Other | | 0.01947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248512.0 ave 248512 max 248512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248512 Ave neighs/atom = 62.128000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.268309094254, Press = 4.24503580928241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13872.794 -13872.794 -14012.99 -14012.99 271.21956 271.21956 47912.299 47912.299 -464.5462 -464.5462 20000 -13879.937 -13879.937 -14021.649 -14021.649 274.15094 274.15094 47800.888 47800.888 1837.4512 1837.4512 Loop time of 48.7751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.498 | 48.498 | 48.498 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050231 | 0.050231 | 0.050231 | 0.0 | 0.10 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.20758 | 0.20758 | 0.20758 | 0.0 | 0.43 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248580.0 ave 248580 max 248580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248580 Ave neighs/atom = 62.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.334902096867, Press = 2.31555174876345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13879.937 -13879.937 -14021.649 -14021.649 274.15094 274.15094 47800.888 47800.888 1837.4512 1837.4512 21000 -13877.159 -13877.159 -14019.362 -14019.362 275.10066 275.10066 47889.636 47889.636 -355.35882 -355.35882 Loop time of 48.9558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.599 hours/ns, 20.427 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.69 | 48.69 | 48.69 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039246 | 0.039246 | 0.039246 | 0.0 | 0.08 Output | 7.04e-05 | 7.04e-05 | 7.04e-05 | 0.0 | 0.00 Modify | 0.20758 | 0.20758 | 0.20758 | 0.0 | 0.42 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249438.0 ave 249438 max 249438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249438 Ave neighs/atom = 62.359500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304865263766, Press = -1.71898204446254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13877.159 -13877.159 -14019.362 -14019.362 275.10066 275.10066 47889.636 47889.636 -355.35882 -355.35882 22000 -13877.694 -13877.694 -14018.377 -14018.377 272.16033 272.16033 47932.084 47932.084 -1629.2697 -1629.2697 Loop time of 45.5271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.965 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.272 | 45.272 | 45.272 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048197 | 0.048197 | 0.048197 | 0.0 | 0.11 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.41 Other | | 0.01948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248048.0 ave 248048 max 248048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248048 Ave neighs/atom = 62.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.288564797085, Press = 2.94090457081055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13877.694 -13877.694 -14018.377 -14018.377 272.16033 272.16033 47932.084 47932.084 -1629.2697 -1629.2697 23000 -13880.156 -13880.156 -14018.138 -14018.138 266.93534 266.93534 47849.345 47849.345 809.53161 809.53161 Loop time of 44.5928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.387 hours/ns, 22.425 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.35 | 44.35 | 44.35 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039359 | 0.039359 | 0.039359 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 0.41 Other | | 0.01949 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247406.0 ave 247406 max 247406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247406 Ave neighs/atom = 61.851500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.244098297926, Press = 2.88135274575499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13880.156 -13880.156 -14018.138 -14018.138 266.93534 266.93534 47849.345 47849.345 809.53161 809.53161 24000 -13879.172 -13879.172 -14020.08 -14020.08 272.59646 272.59646 47858.546 47858.546 388.20215 388.20215 Loop time of 45.2622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.573 hours/ns, 22.093 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.991 | 44.991 | 44.991 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.09 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.21265 | 0.21265 | 0.21265 | 0.0 | 0.47 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248920.0 ave 248920 max 248920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248920 Ave neighs/atom = 62.230000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.209227432585, Press = 0.83851969841129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13879.172 -13879.172 -14020.08 -14020.08 272.59646 272.59646 47858.546 47858.546 388.20215 388.20215 25000 -13876.027 -13876.027 -14015.657 -14015.657 270.12274 270.12274 47909.54 47909.54 -604.70886 -604.70886 Loop time of 45.2198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.561 hours/ns, 22.114 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.902 | 44.902 | 44.902 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059357 | 0.059357 | 0.059357 | 0.0 | 0.13 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.23878 | 0.23878 | 0.23878 | 0.0 | 0.53 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248586.0 ave 248586 max 248586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248586 Ave neighs/atom = 62.146500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.115800509904, Press = 0.905087348246443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13876.027 -13876.027 -14015.657 -14015.657 270.12274 270.12274 47909.54 47909.54 -604.70886 -604.70886 26000 -13880.063 -13880.063 -14018.507 -14018.507 267.8293 267.8293 47885.629 47885.629 -216.97665 -216.97665 Loop time of 43.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.139 hours/ns, 22.883 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.452 | 43.452 | 43.452 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.43 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248146.0 ave 248146 max 248146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248146 Ave neighs/atom = 62.036500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.061819742004, Press = 4.07711790704851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13880.063 -13880.063 -14018.507 -14018.507 267.8293 267.8293 47885.629 47885.629 -216.97665 -216.97665 27000 -13875.007 -13875.007 -14015.527 -14015.527 271.84607 271.84607 47785.727 47785.727 2972.3725 2972.3725 Loop time of 45.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.556 hours/ns, 22.123 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.949 | 44.949 | 44.949 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04134 | 0.04134 | 0.04134 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.42 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248202.0 ave 248202 max 248202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248202 Ave neighs/atom = 62.050500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.016895492743, Press = 1.77109990084501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13875.007 -13875.007 -14015.527 -14015.527 271.84607 271.84607 47785.727 47785.727 2972.3725 2972.3725 28000 -13881.19 -13881.19 -14019.761 -14019.761 268.07458 268.07458 47884.955 47884.955 -328.89234 -328.89234 Loop time of 43.7708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.159 hours/ns, 22.846 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.545 | 43.545 | 43.545 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039174 | 0.039174 | 0.039174 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.38 Other | | 0.01918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249838.0 ave 249838 max 249838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249838 Ave neighs/atom = 62.459500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.973623136248, Press = -0.529380431876479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13881.19 -13881.19 -14019.761 -14019.761 268.07458 268.07458 47884.955 47884.955 -328.89234 -328.89234 29000 -13876.858 -13876.858 -14017.641 -14017.641 272.35381 272.35381 47906.448 47906.448 -796.10652 -796.10652 Loop time of 44.6852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.413 hours/ns, 22.379 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.439 | 44.439 | 44.439 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.09 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.18762 | 0.18762 | 0.18762 | 0.0 | 0.42 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248224.0 ave 248224 max 248224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248224 Ave neighs/atom = 62.056000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.950845538953, Press = 2.12782424513851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.858 -13876.858 -14017.641 -14017.641 272.35381 272.35381 47906.448 47906.448 -796.10652 -796.10652 30000 -13881.181 -13881.181 -14020.862 -14020.862 270.22214 270.22214 47834.298 47834.298 921.73672 921.73672 Loop time of 40.912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.112 ns/day, 11.364 hours/ns, 24.443 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.686 | 40.686 | 40.686 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038993 | 0.038993 | 0.038993 | 0.0 | 0.10 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 0.41 Other | | 0.01921 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247846.0 ave 247846 max 247846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247846 Ave neighs/atom = 61.961500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.884712526866, Press = 1.96468230799995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13881.181 -13881.181 -14020.862 -14020.862 270.22214 270.22214 47834.298 47834.298 921.73672 921.73672 31000 -13875.173 -13875.173 -14015.322 -14015.322 271.12793 271.12793 47849.818 47849.818 1171.2949 1171.2949 Loop time of 40.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.204 hours/ns, 24.792 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.109 | 40.109 | 40.109 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038949 | 0.038949 | 0.038949 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16888 | 0.16888 | 0.16888 | 0.0 | 0.42 Other | | 0.01907 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248984.0 ave 248984 max 248984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248984 Ave neighs/atom = 62.246000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.901139709145, Press = 0.874655270474057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13875.173 -13875.173 -14015.322 -14015.322 271.12793 271.12793 47849.818 47849.818 1171.2949 1171.2949 32000 -13879.161 -13879.161 -14016.861 -14016.861 266.38958 266.38958 47912.53 47912.53 -951.93246 -951.93246 Loop time of 39.8251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.063 hours/ns, 25.110 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.602 | 39.602 | 39.602 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038914 | 0.038914 | 0.038914 | 0.0 | 0.10 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 0.41 Other | | 0.0189 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249036.0 ave 249036 max 249036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249036 Ave neighs/atom = 62.259000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.866860107255, Press = -1.02931192140683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13879.161 -13879.161 -14016.861 -14016.861 266.38958 266.38958 47912.53 47912.53 -951.93246 -951.93246 33000 -13877.534 -13877.534 -14018.322 -14018.322 272.36355 272.36355 47931.94 47931.94 -1510.4239 -1510.4239 Loop time of 40.4777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.244 hours/ns, 24.705 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.254 | 40.254 | 40.254 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.41 Other | | 0.01903 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247812.0 ave 247812 max 247812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247812 Ave neighs/atom = 61.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.845506972107, Press = 2.75913914832537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13877.534 -13877.534 -14018.322 -14018.322 272.36355 272.36355 47931.94 47931.94 -1510.4239 -1510.4239 34000 -13873.94 -13873.94 -14017.763 -14017.763 278.23463 278.23463 47832.171 47832.171 1502.9081 1502.9081 Loop time of 40.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.256 hours/ns, 24.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.294 | 40.294 | 40.294 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039338 | 0.039338 | 0.039338 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.42 Other | | 0.01925 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247772.0 ave 247772 max 247772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247772 Ave neighs/atom = 61.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.841075794367, Press = 1.96976600124358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13873.94 -13873.94 -14017.763 -14017.763 278.23463 278.23463 47832.171 47832.171 1502.9081 1502.9081 35000 -13877.986 -13877.986 -14020.644 -14020.644 275.98187 275.98187 47849.694 47849.694 598.11269 598.11269 Loop time of 40.328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.202 hours/ns, 24.797 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.099 | 40.099 | 40.099 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038926 | 0.038926 | 0.038926 | 0.0 | 0.10 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.42 Other | | 0.0191 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249220.0 ave 249220 max 249220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249220 Ave neighs/atom = 62.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862069947617, Press = 0.492240346690583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13877.986 -13877.986 -14020.644 -14020.644 275.98187 275.98187 47849.694 47849.694 598.11269 598.11269 36000 -13876.028 -13876.028 -14016.507 -14016.507 271.76695 271.76695 47907.166 47907.166 -716.31496 -716.31496 Loop time of 40.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.325 hours/ns, 24.529 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.544 | 40.544 | 40.544 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039339 | 0.039339 | 0.039339 | 0.0 | 0.10 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.41 Other | | 0.01913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248700.0 ave 248700 max 248700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248700 Ave neighs/atom = 62.175000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.934031777677, Press = 0.355497662479772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13876.028 -13876.028 -14016.507 -14016.507 271.76695 271.76695 47907.166 47907.166 -716.31496 -716.31496 37000 -13876.729 -13876.729 -14016.585 -14016.585 270.56226 270.56226 47894.9 47894.9 -344.12619 -344.12619 Loop time of 39.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.058 hours/ns, 25.119 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.585 | 39.585 | 39.585 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038983 | 0.038983 | 0.038983 | 0.0 | 0.10 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.42 Other | | 0.01913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248140.0 ave 248140 max 248140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248140 Ave neighs/atom = 62.035000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951195468402, Press = 2.04417887854305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13876.729 -13876.729 -14016.585 -14016.585 270.56226 270.56226 47894.9 47894.9 -344.12619 -344.12619 38000 -13878.387 -13878.387 -14019.714 -14019.714 273.40649 273.40649 47857.226 47857.226 489.33287 489.33287 Loop time of 39.3346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.926 hours/ns, 25.423 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.093 | 39.093 | 39.093 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058914 | 0.058914 | 0.058914 | 0.0 | 0.15 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16369 | 0.16369 | 0.16369 | 0.0 | 0.42 Other | | 0.01888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248144.0 ave 248144 max 248144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248144 Ave neighs/atom = 62.036000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.971798060973, Press = 0.740258438400123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13878.387 -13878.387 -14019.714 -14019.714 273.40649 273.40649 47857.226 47857.226 489.33287 489.33287 39000 -13874.181 -13874.181 -14017.285 -14017.285 276.84357 276.84357 47906.175 47906.175 -713.44543 -713.44543 Loop time of 40.1589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.151 ns/day, 11.155 hours/ns, 24.901 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.932 | 39.932 | 39.932 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 0.10 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.42 Other | | 0.01936 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248658.0 ave 248658 max 248658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248658 Ave neighs/atom = 62.164500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.987452528801, Press = 0.979534963031195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13874.181 -13874.181 -14017.285 -14017.285 276.84357 276.84357 47906.175 47906.175 -713.44543 -713.44543 40000 -13879.217 -13879.217 -14018.629 -14018.629 269.70047 269.70047 47847.351 47847.351 810.24092 810.24092 Loop time of 38.7788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.772 hours/ns, 25.787 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.56 | 38.56 | 38.56 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 0.10 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.42 Other | | 0.01865 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248326.0 ave 248326 max 248326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248326 Ave neighs/atom = 62.081500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004258467602, Press = 2.02054015272336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13879.217 -13879.217 -14018.629 -14018.629 269.70047 269.70047 47847.351 47847.351 810.24092 810.24092 41000 -13874.469 -13874.469 -14018.682 -14018.682 278.98996 278.98996 47802.728 47802.728 2107.5055 2107.5055 Loop time of 38.3593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.655 hours/ns, 26.069 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.14 | 38.14 | 38.14 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 0.10 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.42 Other | | 0.01912 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248780.0 ave 248780 max 248780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248780 Ave neighs/atom = 62.195000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.000414999797, Press = -0.356898015801879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13874.469 -13874.469 -14018.682 -14018.682 278.98996 278.98996 47802.728 47802.728 2107.5055 2107.5055 42000 -13878.178 -13878.178 -14018.708 -14018.708 271.86376 271.86376 47923.345 47923.345 -1469.0817 -1469.0817 Loop time of 38.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.702 hours/ns, 25.955 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.31 | 38.31 | 38.31 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.42 Other | | 0.01867 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249810.0 ave 249810 max 249810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249810 Ave neighs/atom = 62.452500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47875.4689323983 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0