# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.363049507141113*${_u_distance} variable latticeconst_converted equal 6.363049507141113*1 lattice diamond ${latticeconst_converted} lattice diamond 6.36304950714111 Lattice spacing in x,y,z = 6.36305 6.36305 6.36305 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (63.6305 63.6305 63.6305) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00079608 secs variable mass_converted equal 72.64*${_u_mass} variable mass_converted equal 72.64*1 # specify which KIM Model to use pair_style kim EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ge mass 1 ${mass_converted} mass 1 72.64 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 257629.687494866 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 257629.687494866/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 257629.687494866/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 257629.687494866/(1*1*${_u_distance}) variable V0_metal equal 257629.687494866/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 257629.687494866*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 257629.687494866 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 5.54598 ghost atom cutoff = 5.54598 binsize = 2.77299, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.54598 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.243 | 4.243 | 4.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43271.087 -43271.087 -43574.19 -43574.19 293.15 293.15 257629.69 257629.69 1256.6398 1256.6398 1000 -42940.348 -42940.348 -43249.787 -43249.787 299.27855 299.27855 259663.88 259663.88 116.07558 116.07558 Loop time of 17.8622 on 1 procs for 1000 steps with 8000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.984 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.164 | 17.164 | 17.164 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086134 | 0.086134 | 0.086134 | 0.0 | 0.48 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.53411 | 0.53411 | 0.53411 | 0.0 | 2.99 Other | | 0.07802 | | | 0.44 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42940.348 -42940.348 -43249.787 -43249.787 299.27855 299.27855 259663.88 259663.88 116.07558 116.07558 2000 -42951.954 -42951.954 -43260.279 -43260.279 298.20102 298.20102 259835.93 259835.93 -154.7679 -154.7679 Loop time of 20.0702 on 1 procs for 1000 steps with 8000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.825 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 96.17 Neigh | 0.010373 | 0.010373 | 0.010373 | 0.0 | 0.05 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57397 | 0.57397 | 0.57397 | 0.0 | 2.86 Other | | 0.07745 | | | 0.39 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219756 ave 219756 max 219756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219756 Ave neighs/atom = 27.4695 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -42951.954 -42951.954 -43260.279 -43260.279 298.20102 298.20102 259835.93 259835.93 -154.7679 -154.7679 3000 -42968.765 -42968.765 -43264.433 -43264.433 285.95997 285.95997 259797.45 259797.45 -111.25393 -111.25393 Loop time of 17.6703 on 1 procs for 1000 steps with 8000 atoms Performance: 4.890 ns/day, 4.908 hours/ns, 56.592 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.007 | 17.007 | 17.007 | 0.0 | 96.24 Neigh | 0.039901 | 0.039901 | 0.039901 | 0.0 | 0.23 Comm | 0.046409 | 0.046409 | 0.046409 | 0.0 | 0.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.52044 | 0.52044 | 0.52044 | 0.0 | 2.95 Other | | 0.05699 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219396 ave 219396 max 219396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219396 Ave neighs/atom = 27.4245 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -42968.765 -42968.765 -43264.433 -43264.433 285.95997 285.95997 259797.45 259797.45 -111.25393 -111.25393 4000 -42952.027 -42952.027 -43249.881 -43249.881 288.07316 288.07316 259580.62 259580.62 171.39516 171.39516 Loop time of 19.5232 on 1 procs for 1000 steps with 8000 atoms Performance: 4.426 ns/day, 5.423 hours/ns, 51.221 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096063 | 0.096063 | 0.096063 | 0.0 | 0.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64169 | 0.64169 | 0.64169 | 0.0 | 3.29 Other | | 0.08981 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219406 ave 219406 max 219406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219406 Ave neighs/atom = 27.4258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -42952.027 -42952.027 -43249.881 -43249.881 288.07316 288.07316 259580.62 259580.62 171.39516 171.39516 5000 -42960.374 -42960.374 -43264.704 -43264.704 294.33675 294.33675 259751.29 259751.29 60.061863 60.061863 Loop time of 20.1033 on 1 procs for 1000 steps with 8000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.743 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.098 | 19.098 | 19.098 | 0.0 | 95.00 Neigh | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.30 Comm | 0.06501 | 0.06501 | 0.06501 | 0.0 | 0.32 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.7642 | 0.7642 | 0.7642 | 0.0 | 3.80 Other | | 0.1168 | | | 0.58 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219260 ave 219260 max 219260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219260 Ave neighs/atom = 27.4075 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.179395683377, Press = -238.090468391328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -42960.374 -42960.374 -43264.704 -43264.704 294.33675 294.33675 259751.29 259751.29 60.061863 60.061863 6000 -42953.298 -42953.298 -43256.508 -43256.508 293.25382 293.25382 260025.92 260025.92 -404.18322 -404.18322 Loop time of 20.5147 on 1 procs for 1000 steps with 8000 atoms Performance: 4.212 ns/day, 5.699 hours/ns, 48.746 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 95.39 Neigh | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.49 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62179 | 0.62179 | 0.62179 | 0.0 | 3.03 Other | | 0.09691 | | | 0.47 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219106 ave 219106 max 219106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219106 Ave neighs/atom = 27.3882 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.034863613839, Press = -9.41685395194779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -42953.298 -42953.298 -43256.508 -43256.508 293.25382 293.25382 260025.92 260025.92 -404.18322 -404.18322 7000 -42960.932 -42960.932 -43263.586 -43263.586 292.71645 292.71645 260034.79 260034.79 -517.96327 -517.96327 Loop time of 19.5844 on 1 procs for 1000 steps with 8000 atoms Performance: 4.412 ns/day, 5.440 hours/ns, 51.061 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.706 | 18.706 | 18.706 | 0.0 | 95.52 Neigh | 0.048692 | 0.048692 | 0.048692 | 0.0 | 0.25 Comm | 0.08509 | 0.08509 | 0.08509 | 0.0 | 0.43 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60824 | 0.60824 | 0.60824 | 0.0 | 3.11 Other | | 0.1359 | | | 0.69 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218946 ave 218946 max 218946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218946 Ave neighs/atom = 27.3682 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.084657082299, Press = -2.22970798117373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -42960.932 -42960.932 -43263.586 -43263.586 292.71645 292.71645 260034.79 260034.79 -517.96327 -517.96327 8000 -42949.431 -42949.431 -43260.948 -43260.948 301.28706 301.28706 259889.52 259889.52 -130.62367 -130.62367 Loop time of 20.6891 on 1 procs for 1000 steps with 8000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.335 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.693 | 19.693 | 19.693 | 0.0 | 95.19 Neigh | 0.087128 | 0.087128 | 0.087128 | 0.0 | 0.42 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.72814 | 0.72814 | 0.72814 | 0.0 | 3.52 Other | | 0.07554 | | | 0.37 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219480 ave 219480 max 219480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219480 Ave neighs/atom = 27.435 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.111644096575, Press = -3.1478897409832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -42949.431 -42949.431 -43260.948 -43260.948 301.28706 301.28706 259889.52 259889.52 -130.62367 -130.62367 9000 -42950.193 -42950.193 -43258.711 -43258.711 298.38673 298.38673 259879.57 259879.57 -197.31751 -197.31751 Loop time of 20.3886 on 1 procs for 1000 steps with 8000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.047 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.579 | 19.579 | 19.579 | 0.0 | 96.03 Neigh | 0.038712 | 0.038712 | 0.038712 | 0.0 | 0.19 Comm | 0.044418 | 0.044418 | 0.044418 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.67118 | 0.67118 | 0.67118 | 0.0 | 3.29 Other | | 0.05573 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219360 ave 219360 max 219360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219360 Ave neighs/atom = 27.42 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.161868913969, Press = -1.27978660580422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -42950.193 -42950.193 -43258.711 -43258.711 298.38673 298.38673 259879.57 259879.57 -197.31751 -197.31751 10000 -42960.796 -42960.796 -43263.795 -43263.795 293.04944 293.04944 259796.74 259796.74 -82.334572 -82.334572 Loop time of 19.4192 on 1 procs for 1000 steps with 8000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.495 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 96.53 Neigh | 0.040201 | 0.040201 | 0.040201 | 0.0 | 0.21 Comm | 0.044261 | 0.044261 | 0.044261 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53439 | 0.53439 | 0.53439 | 0.0 | 2.75 Other | | 0.05564 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219278 ave 219278 max 219278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219278 Ave neighs/atom = 27.4097 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.089134872852, Press = -1.78895488605878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -42960.796 -42960.796 -43263.795 -43263.795 293.04944 293.04944 259796.74 259796.74 -82.334572 -82.334572 11000 -42958.388 -42958.388 -43258.579 -43258.579 290.3337 290.3337 259742.43 259742.43 -25.368549 -25.368549 Loop time of 19.5428 on 1 procs for 1000 steps with 8000 atoms Performance: 4.421 ns/day, 5.429 hours/ns, 51.170 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.758 | 18.758 | 18.758 | 0.0 | 95.98 Neigh | 0.029717 | 0.029717 | 0.029717 | 0.0 | 0.15 Comm | 0.065223 | 0.065223 | 0.065223 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6536 | 0.6536 | 0.6536 | 0.0 | 3.34 Other | | 0.03608 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219480 ave 219480 max 219480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219480 Ave neighs/atom = 27.435 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.141191688615, Press = -1.75463611104731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -42958.388 -42958.388 -43258.579 -43258.579 290.3337 290.3337 259742.43 259742.43 -25.368549 -25.368549 12000 -42957.737 -42957.737 -43258.955 -43258.955 291.3277 291.3277 259818.34 259818.34 -138.72654 -138.72654 Loop time of 17.2991 on 1 procs for 1000 steps with 8000 atoms Performance: 4.994 ns/day, 4.805 hours/ns, 57.806 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.656 | 16.656 | 16.656 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045597 | 0.045597 | 0.045597 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52017 | 0.52017 | 0.52017 | 0.0 | 3.01 Other | | 0.07715 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219018 ave 219018 max 219018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219018 Ave neighs/atom = 27.3773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185296097996, Press = -1.79117690075067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -42957.737 -42957.737 -43258.955 -43258.955 291.3277 291.3277 259818.34 259818.34 -138.72654 -138.72654 13000 -42962.101 -42962.101 -43266.085 -43266.085 294.00176 294.00176 259767.04 259767.04 -23.242747 -23.242747 Loop time of 17.6959 on 1 procs for 1000 steps with 8000 atoms Performance: 4.883 ns/day, 4.916 hours/ns, 56.510 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0669 | 0.0669 | 0.0669 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45902 | 0.45902 | 0.45902 | 0.0 | 2.59 Other | | 0.05805 | | | 0.33 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219216 ave 219216 max 219216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219216 Ave neighs/atom = 27.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.112518863521, Press = -2.48014393683858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -42962.101 -42962.101 -43266.085 -43266.085 294.00176 294.00176 259767.04 259767.04 -23.242747 -23.242747 14000 -42953.548 -42953.548 -43255.377 -43255.377 291.91797 291.91797 259829.57 259829.57 -110.74236 -110.74236 Loop time of 19.9681 on 1 procs for 1000 steps with 8000 atoms Performance: 4.327 ns/day, 5.547 hours/ns, 50.080 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.285 | 19.285 | 19.285 | 0.0 | 96.58 Neigh | 0.030308 | 0.030308 | 0.030308 | 0.0 | 0.15 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.54997 | 0.54997 | 0.54997 | 0.0 | 2.75 Other | | 0.05729 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219168 ave 219168 max 219168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219168 Ave neighs/atom = 27.396 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.085045054423, Press = -3.90176698700218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -42953.548 -42953.548 -43255.377 -43255.377 291.91797 291.91797 259829.57 259829.57 -110.74236 -110.74236 15000 -42964.962 -42964.962 -43261.089 -43261.089 286.40335 286.40335 259847.62 259847.62 -175.35379 -175.35379 Loop time of 19.0967 on 1 procs for 1000 steps with 8000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.365 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.417 | 18.417 | 18.417 | 0.0 | 96.44 Neigh | 0.06791 | 0.06791 | 0.06791 | 0.0 | 0.36 Comm | 0.065974 | 0.065974 | 0.065974 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50924 | 0.50924 | 0.50924 | 0.0 | 2.67 Other | | 0.03666 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219152 ave 219152 max 219152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219152 Ave neighs/atom = 27.394 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.038469903349, Press = -3.05710870353399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -42964.962 -42964.962 -43261.089 -43261.089 286.40335 286.40335 259847.62 259847.62 -175.35379 -175.35379 16000 -42954.579 -42954.579 -43257.42 -43257.42 292.89683 292.89683 259810.03 259810.03 -33.498236 -33.498236 Loop time of 19.411 on 1 procs for 1000 steps with 8000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.517 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.509 | 18.509 | 18.509 | 0.0 | 95.35 Neigh | 0.046397 | 0.046397 | 0.046397 | 0.0 | 0.24 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6523 | 0.6523 | 0.6523 | 0.0 | 3.36 Other | | 0.09853 | | | 0.51 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219266 ave 219266 max 219266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219266 Ave neighs/atom = 27.4082 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0190486403, Press = -1.74744310832712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -42954.579 -42954.579 -43257.42 -43257.42 292.89683 292.89683 259810.03 259810.03 -33.498236 -33.498236 17000 -42953.092 -42953.092 -43258.766 -43258.766 295.63746 295.63746 259933.97 259933.97 -199.04499 -199.04499 Loop time of 19.5965 on 1 procs for 1000 steps with 8000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.029 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.852 | 18.852 | 18.852 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064143 | 0.064143 | 0.064143 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58278 | 0.58278 | 0.58278 | 0.0 | 2.97 Other | | 0.09746 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219144 ave 219144 max 219144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219144 Ave neighs/atom = 27.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032432203664, Press = -1.46687846897307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -42953.092 -42953.092 -43258.766 -43258.766 295.63746 295.63746 259933.97 259933.97 -199.04499 -199.04499 18000 -42956.576 -42956.576 -43260.588 -43260.588 294.0293 294.0293 259747.05 259747.05 19.417208 19.417208 Loop time of 17.6271 on 1 procs for 1000 steps with 8000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.731 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.891 | 16.891 | 16.891 | 0.0 | 95.82 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 0.11 Comm | 0.086173 | 0.086173 | 0.086173 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55281 | 0.55281 | 0.55281 | 0.0 | 3.14 Other | | 0.07741 | | | 0.44 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219212 ave 219212 max 219212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219212 Ave neighs/atom = 27.4015 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.063458115263, Press = -0.39974001831002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -42956.576 -42956.576 -43260.588 -43260.588 294.0293 294.0293 259747.05 259747.05 19.417208 19.417208 19000 -42953.951 -42953.951 -43258.828 -43258.828 294.86603 294.86603 259660.92 259660.92 135.35822 135.35822 Loop time of 15.528 on 1 procs for 1000 steps with 8000 atoms Performance: 5.564 ns/day, 4.313 hours/ns, 64.400 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.903 | 14.903 | 14.903 | 0.0 | 95.97 Neigh | 0.034224 | 0.034224 | 0.034224 | 0.0 | 0.22 Comm | 0.066257 | 0.066257 | 0.066257 | 0.0 | 0.43 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.48712 | 0.48712 | 0.48712 | 0.0 | 3.14 Other | | 0.0376 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219344 ave 219344 max 219344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219344 Ave neighs/atom = 27.418 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108550020011, Press = -0.660837433104264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -42953.951 -42953.951 -43258.828 -43258.828 294.86603 294.86603 259660.92 259660.92 135.35822 135.35822 20000 -42963.446 -42963.446 -43265.564 -43265.564 292.19716 292.19716 259599.8 259599.8 287.64634 287.64634 Loop time of 17.5473 on 1 procs for 1000 steps with 8000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.989 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.79 | 16.79 | 16.79 | 0.0 | 95.68 Neigh | 0.010004 | 0.010004 | 0.010004 | 0.0 | 0.06 Comm | 0.085618 | 0.085618 | 0.085618 | 0.0 | 0.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56318 | 0.56318 | 0.56318 | 0.0 | 3.21 Other | | 0.09837 | | | 0.56 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219126 ave 219126 max 219126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219126 Ave neighs/atom = 27.3908 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.049815903752, Press = -0.55952563170516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -42963.446 -42963.446 -43265.564 -43265.564 292.19716 292.19716 259599.8 259599.8 287.64634 287.64634 21000 -42950.017 -42950.017 -43257.353 -43257.353 297.24426 297.24426 259551.51 259551.51 315.38786 315.38786 Loop time of 19.5982 on 1 procs for 1000 steps with 8000 atoms Performance: 4.409 ns/day, 5.444 hours/ns, 51.025 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.803 | 18.803 | 18.803 | 0.0 | 95.94 Neigh | 0.078212 | 0.078212 | 0.078212 | 0.0 | 0.40 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55345 | 0.55345 | 0.55345 | 0.0 | 2.82 Other | | 0.03719 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219082 ave 219082 max 219082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219082 Ave neighs/atom = 27.3852 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.080389341501, Press = -1.68959272091306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -42950.017 -42950.017 -43257.353 -43257.353 297.24426 297.24426 259551.51 259551.51 315.38786 315.38786 22000 -42957.375 -42957.375 -43257.977 -43257.977 290.73063 290.73063 259812.68 259812.68 -50.849949 -50.849949 Loop time of 17.6625 on 1 procs for 1000 steps with 8000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.617 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.991 | 16.991 | 16.991 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067028 | 0.067028 | 0.067028 | 0.0 | 0.38 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.5056 | 0.5056 | 0.5056 | 0.0 | 2.86 Other | | 0.09899 | | | 0.56 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219154 ave 219154 max 219154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219154 Ave neighs/atom = 27.3942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.139289314693, Press = -1.64290001700981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -42957.375 -42957.375 -43257.977 -43257.977 290.73063 290.73063 259812.68 259812.68 -50.849949 -50.849949 23000 -42956.731 -42956.731 -43260.711 -43260.711 293.99795 293.99795 259772.87 259772.87 -28.063146 -28.063146 Loop time of 16.88 on 1 procs for 1000 steps with 8000 atoms Performance: 5.118 ns/day, 4.689 hours/ns, 59.242 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.162 | 16.162 | 16.162 | 0.0 | 95.75 Neigh | 0.049432 | 0.049432 | 0.049432 | 0.0 | 0.29 Comm | 0.086452 | 0.086452 | 0.086452 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52385 | 0.52385 | 0.52385 | 0.0 | 3.10 Other | | 0.05789 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219246 ave 219246 max 219246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219246 Ave neighs/atom = 27.4058 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.166920194124, Press = -1.4157534461909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -42956.731 -42956.731 -43260.711 -43260.711 293.99795 293.99795 259772.87 259772.87 -28.063146 -28.063146 24000 -42959.981 -42959.981 -43261.403 -43261.403 291.52423 291.52423 259931.33 259931.33 -246.2998 -246.2998 Loop time of 16.1794 on 1 procs for 1000 steps with 8000 atoms Performance: 5.340 ns/day, 4.494 hours/ns, 61.807 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046723 | 0.046723 | 0.046723 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48653 | 0.48653 | 0.48653 | 0.0 | 3.01 Other | | 0.04427 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219402 ave 219402 max 219402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219402 Ave neighs/atom = 27.4252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185544715142, Press = -0.837461062600494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -42959.981 -42959.981 -43261.403 -43261.403 291.52423 291.52423 259931.33 259931.33 -246.2998 -246.2998 25000 -42952.321 -42952.321 -43261.654 -43261.654 299.17537 299.17537 259770.88 259770.88 -20.378666 -20.378666 Loop time of 16.8032 on 1 procs for 1000 steps with 8000 atoms Performance: 5.142 ns/day, 4.668 hours/ns, 59.513 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.078 | 16.078 | 16.078 | 0.0 | 95.68 Neigh | 0.030394 | 0.030394 | 0.030394 | 0.0 | 0.18 Comm | 0.047377 | 0.047377 | 0.047377 | 0.0 | 0.28 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.56906 | 0.56906 | 0.56906 | 0.0 | 3.39 Other | | 0.07878 | | | 0.47 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218990 ave 218990 max 218990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218990 Ave neighs/atom = 27.3738 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.188090672956, Press = -0.485319728656427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -42952.321 -42952.321 -43261.654 -43261.654 299.17537 299.17537 259770.88 259770.88 -20.378666 -20.378666 26000 -42952.639 -42952.639 -43257.608 -43257.608 294.95456 294.95456 259760.44 259760.44 -57.465793 -57.465793 Loop time of 16.3438 on 1 procs for 1000 steps with 8000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.185 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.734 | 15.734 | 15.734 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067132 | 0.067132 | 0.067132 | 0.0 | 0.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.48324 | 0.48324 | 0.48324 | 0.0 | 2.96 Other | | 0.05919 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219260 ave 219260 max 219260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219260 Ave neighs/atom = 27.4075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160141676864, Press = -0.358721786579997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -42952.639 -42952.639 -43257.608 -43257.608 294.95456 294.95456 259760.44 259760.44 -57.465793 -57.465793 27000 -42962.787 -42962.787 -43264.143 -43264.143 291.46041 291.46041 259660.84 259660.84 90.694235 90.694235 Loop time of 16.2251 on 1 procs for 1000 steps with 8000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.633 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.513 | 15.513 | 15.513 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.66 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56619 | 0.56619 | 0.56619 | 0.0 | 3.49 Other | | 0.03915 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219168 ave 219168 max 219168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219168 Ave neighs/atom = 27.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 259757.477771857 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0