# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371600866318*${_u_distance} variable latticeconst_converted equal 3.917371600866318*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737160086632 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_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 60115.2021282468 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*1*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.2021282468*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.2021282468 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22949.144 -22949.144 -23080 -23080 253.15 253.15 60115.202 60115.202 2324.976 2324.976 1000 -22814.25 -22814.25 -22943.803 -22943.803 250.62955 250.62955 60712.385 60712.385 -2014.365 -2014.365 Loop time of 43.098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.972 hours/ns, 23.203 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.879 | 42.879 | 42.879 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042549 | 0.042549 | 0.042549 | 0.0 | 0.10 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.37 Other | | 0.0188 | | | 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22814.25 -22814.25 -22943.803 -22943.803 250.62955 250.62955 60712.385 60712.385 -2014.365 -2014.365 2000 -22820.451 -22820.451 -22945.194 -22945.194 241.32461 241.32461 60617.546 60617.546 374.08488 374.08488 Loop time of 49.1609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.656 hours/ns, 20.341 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.913 | 48.913 | 48.913 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039572 | 0.039572 | 0.039572 | 0.0 | 0.08 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.32 Other | | 0.04894 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22820.451 -22820.451 -22945.194 -22945.194 241.32461 241.32461 60617.546 60617.546 374.08488 374.08488 3000 -22820.062 -22820.062 -22947.321 -22947.321 246.19076 246.19076 60623.167 60623.167 3.5702571 3.5702571 Loop time of 49.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.780 hours/ns, 20.158 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.306 | 49.306 | 49.306 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059577 | 0.059577 | 0.059577 | 0.0 | 0.12 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.21959 | 0.21959 | 0.21959 | 0.0 | 0.44 Other | | 0.02238 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22820.062 -22820.062 -22947.321 -22947.321 246.19076 246.19076 60623.167 60623.167 3.5702571 3.5702571 4000 -22817.9 -22817.9 -22956.286 -22956.286 267.71714 267.71714 60625.034 60625.034 -704.04546 -704.04546 Loop time of 48.053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.348 hours/ns, 20.810 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.775 | 47.775 | 47.775 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039585 | 0.039585 | 0.039585 | 0.0 | 0.08 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.41 Other | | 0.0391 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22817.9 -22817.9 -22956.286 -22956.286 267.71714 267.71714 60625.034 60625.034 -704.04546 -704.04546 5000 -22821.886 -22821.886 -22948.752 -22948.752 245.42999 245.42999 60595.895 60595.895 699.56055 699.56055 Loop time of 50.0239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.896 hours/ns, 19.990 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.786 | 49.786 | 49.786 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039606 | 0.039606 | 0.039606 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1795 | 0.1795 | 0.1795 | 0.0 | 0.36 Other | | 0.01913 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.147235594244, Press = -3.57594160606363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22821.886 -22821.886 -22948.752 -22948.752 245.42999 245.42999 60595.895 60595.895 699.56055 699.56055 6000 -22816.648 -22816.648 -22944.203 -22944.203 246.76385 246.76385 60639.022 60639.022 -153.74279 -153.74279 Loop time of 49.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.805 hours/ns, 20.121 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.472 | 49.472 | 49.472 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.34 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.505087212013, Press = -30.4321562885464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22816.648 -22816.648 -22944.203 -22944.203 246.76385 246.76385 60639.022 60639.022 -153.74279 -153.74279 7000 -22823.324 -22823.324 -22947.994 -22947.994 241.18167 241.18167 60630.633 60630.633 -296.45169 -296.45169 Loop time of 51.3567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.266 hours/ns, 19.472 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.049 | 51.049 | 51.049 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042576 | 0.042576 | 0.042576 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.24599 | 0.24599 | 0.24599 | 0.0 | 0.48 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922874874903, Press = 19.5547880918472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22823.324 -22823.324 -22947.994 -22947.994 241.18167 241.18167 60630.633 60630.633 -296.45169 -296.45169 8000 -22818.198 -22818.198 -22952.003 -22952.003 258.85599 258.85599 60573.288 60573.288 1247.1891 1247.1891 Loop time of 49.0185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.763 ns/day, 13.616 hours/ns, 20.400 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.734 | 48.734 | 48.734 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069262 | 0.069262 | 0.069262 | 0.0 | 0.14 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.19634 | 0.19634 | 0.19634 | 0.0 | 0.40 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.737490947676, Press = -4.24545764552758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22818.198 -22818.198 -22952.003 -22952.003 258.85599 258.85599 60573.288 60573.288 1247.1891 1247.1891 9000 -22820.982 -22820.982 -22951.443 -22951.443 252.38627 252.38627 60630.546 60630.546 -536.39291 -536.39291 Loop time of 48.4749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.465 hours/ns, 20.629 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.198 | 48.198 | 48.198 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053306 | 0.053306 | 0.053306 | 0.0 | 0.11 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 0.42 Other | | 0.01941 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.631453177881, Press = -2.62030677442844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22820.982 -22820.982 -22951.443 -22951.443 252.38627 252.38627 60630.546 60630.546 -536.39291 -536.39291 10000 -22816.56 -22816.56 -22946.993 -22946.993 252.33187 252.33187 60618.759 60618.759 256.84433 256.84433 Loop time of 44.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.466 hours/ns, 22.283 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.617 | 44.617 | 44.617 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039279 | 0.039279 | 0.039279 | 0.0 | 0.09 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 0.45 Other | | 0.01884 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.72769290962, Press = 3.13652439461708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22816.56 -22816.56 -22946.993 -22946.993 252.33187 252.33187 60618.759 60618.759 256.84433 256.84433 11000 -22818.597 -22818.597 -22950.666 -22950.666 255.49609 255.49609 60605.865 60605.865 251.38418 251.38418 Loop time of 49.4048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.724 hours/ns, 20.241 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.122 | 49.122 | 49.122 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056275 | 0.056275 | 0.056275 | 0.0 | 0.11 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.20642 | 0.20642 | 0.20642 | 0.0 | 0.42 Other | | 0.01993 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19993455991, Press = -3.00543679497965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22818.597 -22818.597 -22950.666 -22950.666 255.49609 255.49609 60605.865 60605.865 251.38418 251.38418 12000 -22820.183 -22820.183 -22950.31 -22950.31 251.73842 251.73842 60639.358 60639.358 -641.0932 -641.0932 Loop time of 47.6156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.227 hours/ns, 21.002 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.339 | 47.339 | 47.339 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049746 | 0.049746 | 0.049746 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20774 | 0.20774 | 0.20774 | 0.0 | 0.44 Other | | 0.01907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240676405424, Press = 0.697860649795612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22820.183 -22820.183 -22950.31 -22950.31 251.73842 251.73842 60639.358 60639.358 -641.0932 -641.0932 13000 -22812.714 -22812.714 -22945.307 -22945.307 256.5113 256.5113 60556.271 60556.271 2245.154 2245.154 Loop time of 51.6187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.339 hours/ns, 19.373 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.336 | 51.336 | 51.336 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 0.43 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.401760745079, Press = -0.936786176960865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22812.714 -22812.714 -22945.307 -22945.307 256.5113 256.5113 60556.271 60556.271 2245.154 2245.154 14000 -22819.604 -22819.604 -22952.804 -22952.804 257.68577 257.68577 60653.382 60653.382 -1314.1501 -1314.1501 Loop time of 61.6954 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.138 hours/ns, 16.209 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.35 | 61.35 | 61.35 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060135 | 0.060135 | 0.060135 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24593 | 0.24593 | 0.24593 | 0.0 | 0.40 Other | | 0.03936 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.456480672884, Press = -3.29742075499778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22819.604 -22819.604 -22952.804 -22952.804 257.68577 257.68577 60653.382 60653.382 -1314.1501 -1314.1501 15000 -22820.287 -22820.287 -22951.68 -22951.68 254.18907 254.18907 60611.045 60611.045 19.762723 19.762723 Loop time of 65.0711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.677 | 64.677 | 64.677 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098739 | 0.098739 | 0.098739 | 0.0 | 0.15 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.39 Other | | 0.03908 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.465517352746, Press = 0.786774457406257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22820.287 -22820.287 -22951.68 -22951.68 254.18907 254.18907 60611.045 60611.045 19.762723 19.762723 16000 -22820.253 -22820.253 -22950.652 -22950.652 252.26562 252.26562 60591.05 60591.05 839.21527 839.21527 Loop time of 63.0394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.511 hours/ns, 15.863 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.756 | 62.756 | 62.756 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060383 | 0.060383 | 0.060383 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20375 | 0.20375 | 0.20375 | 0.0 | 0.32 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.280205900443, Press = -1.92782763661817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22820.253 -22820.253 -22950.652 -22950.652 252.26562 252.26562 60591.05 60591.05 839.21527 839.21527 17000 -22819.965 -22819.965 -22952.15 -22952.15 255.72243 255.72243 60636.394 60636.394 -668.06122 -668.06122 Loop time of 61.1125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.976 hours/ns, 16.363 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.799 | 60.799 | 60.799 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05968 | 0.05968 | 0.05968 | 0.0 | 0.10 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18476 | 0.18476 | 0.18476 | 0.0 | 0.30 Other | | 0.06911 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27855089011, Press = -0.440898282354357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22819.965 -22819.965 -22952.15 -22952.15 255.72243 255.72243 60636.394 60636.394 -668.06122 -668.06122 18000 -22817.698 -22817.698 -22949.36 -22949.36 254.70865 254.70865 60604.736 60604.736 454.305 454.305 Loop time of 59.5071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.530 hours/ns, 16.805 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.186 | 59.186 | 59.186 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.20321 | 0.20321 | 0.20321 | 0.0 | 0.34 Other | | 0.07894 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25814807118, Press = -0.538835606699712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22817.698 -22817.698 -22949.36 -22949.36 254.70865 254.70865 60604.736 60604.736 454.305 454.305 19000 -22822.397 -22822.397 -22951.551 -22951.551 249.8587 249.8587 60627.429 60627.429 -506.81351 -506.81351 Loop time of 61.0396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.955 hours/ns, 16.383 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.764 | 60.764 | 60.764 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059838 | 0.059838 | 0.059838 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19706 | 0.19706 | 0.19706 | 0.0 | 0.32 Other | | 0.0191 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.292279694006, Press = -0.682658699733956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22822.397 -22822.397 -22951.551 -22951.551 249.8587 249.8587 60627.429 60627.429 -506.81351 -506.81351 20000 -22821.553 -22821.553 -22952.499 -22952.499 253.32238 253.32238 60580.527 60580.527 795.44198 795.44198 Loop time of 65.2188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.116 hours/ns, 15.333 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.847 | 64.847 | 64.847 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062194 | 0.062194 | 0.062194 | 0.0 | 0.10 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 0.41 Other | | 0.03924 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.259213361755, Press = 1.1721302026238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22821.553 -22821.553 -22952.499 -22952.499 253.32238 253.32238 60580.527 60580.527 795.44198 795.44198 21000 -22819.282 -22819.282 -22950.716 -22950.716 254.26664 254.26664 60626.85 60626.85 -318.78257 -318.78257 Loop time of 61.9615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.212 hours/ns, 16.139 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.66 | 61.66 | 61.66 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.06 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.22205 | 0.22205 | 0.22205 | 0.0 | 0.36 Other | | 0.03934 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.143665679672, Press = -2.49562140510527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22819.282 -22819.282 -22950.716 -22950.716 254.26664 254.26664 60626.85 60626.85 -318.78257 -318.78257 22000 -22819.985 -22819.985 -22948.444 -22948.444 248.51304 248.51304 60647.354 60647.354 -829.22996 -829.22996 Loop time of 58.8666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.352 hours/ns, 16.988 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.583 | 58.583 | 58.583 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.22444 | 0.22444 | 0.22444 | 0.0 | 0.38 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161039454436, Press = 1.22258530079916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22819.985 -22819.985 -22948.444 -22948.444 248.51304 248.51304 60647.354 60647.354 -829.22996 -829.22996 23000 -22817.866 -22817.866 -22949.768 -22949.768 255.17244 255.17244 60571.909 60571.909 1396.2814 1396.2814 Loop time of 57.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.989 hours/ns, 17.373 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.248 | 57.248 | 57.248 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.25584 | 0.25584 | 0.25584 | 0.0 | 0.44 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.13354312312, Press = -0.373816444192528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22817.866 -22817.866 -22949.768 -22949.768 255.17244 255.17244 60571.909 60571.909 1396.2814 1396.2814 24000 -22820.725 -22820.725 -22951.346 -22951.346 252.69499 252.69499 60635.745 60635.745 -688.0789 -688.0789 Loop time of 65.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.224 hours/ns, 15.243 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.2 | 65.2 | 65.2 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085463 | 0.085463 | 0.085463 | 0.0 | 0.13 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 0.46 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.058316038899, Press = -0.58716731311629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22820.725 -22820.725 -22951.346 -22951.346 252.69499 252.69499 60635.745 60635.745 -688.0789 -688.0789 25000 -22820.527 -22820.527 -22952.267 -22952.267 254.86034 254.86034 60589.987 60589.987 595.08596 595.08596 Loop time of 60.82 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.894 hours/ns, 16.442 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.516 | 60.516 | 60.516 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039571 | 0.039571 | 0.039571 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.24541 | 0.24541 | 0.24541 | 0.0 | 0.40 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 60616.6677128479 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0