# 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 ${latticeconst_converted} lattice diamond 6.36304950714111 Lattice spacing in x,y,z = 6.36305 6.36305 6.36305 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (63.6305 63.6305 63.6305) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000816107 secs variable mass_converted equal 72.64*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_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 = 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 -43312.445 -43312.445 -43574.19 -43574.19 253.15 253.15 257629.69 257629.69 1085.1716 1085.1716 1000 -43027.312 -43027.312 -43294.41 -43294.41 258.32758 258.32758 259312.58 259312.58 452.75799 452.75799 Loop time of 17.9416 on 1 procs for 1000 steps with 8000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.736 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 0.59 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.51432 | 0.51432 | 0.51432 | 0.0 | 2.87 Other | | 0.05674 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.243 | 4.243 | 4.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -43027.312 -43027.312 -43294.41 -43294.41 258.32758 258.32758 259312.58 259312.58 452.75799 452.75799 2000 -43037.372 -43037.372 -43311.877 -43311.877 265.49129 265.49129 259721.23 259721.23 -175.03549 -175.03549 Loop time of 17.8785 on 1 procs for 1000 steps with 8000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.933 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.223 | 17.223 | 17.223 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08436 | 0.08436 | 0.08436 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.53378 | 0.53378 | 0.53378 | 0.0 | 2.99 Other | | 0.03697 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220380 ave 220380 max 220380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220380 Ave neighs/atom = 27.5475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -43037.372 -43037.372 -43311.877 -43311.877 265.49129 265.49129 259721.23 259721.23 -175.03549 -175.03549 3000 -43049.324 -43049.324 -43306.591 -43306.591 248.81847 248.81847 259616.38 259616.38 -63.135285 -63.135285 Loop time of 18.6051 on 1 procs for 1000 steps with 8000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.749 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.865 | 17.865 | 17.865 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.68 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.57633 | 0.57633 | 0.57633 | 0.0 | 3.10 Other | | 0.03792 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221180 ave 221180 max 221180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221180 Ave neighs/atom = 27.6475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -43049.324 -43049.324 -43306.591 -43306.591 248.81847 248.81847 259616.38 259616.38 -63.135285 -63.135285 4000 -43038.602 -43038.602 -43305.301 -43305.301 257.94114 257.94114 259510.05 259510.05 120.07138 120.07138 Loop time of 19.3845 on 1 procs for 1000 steps with 8000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.588 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.679 | 18.679 | 18.679 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044449 | 0.044449 | 0.044449 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.62469 | 0.62469 | 0.62469 | 0.0 | 3.22 Other | | 0.03639 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220688 ave 220688 max 220688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220688 Ave neighs/atom = 27.586 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -43038.602 -43038.602 -43305.301 -43305.301 257.94114 257.94114 259510.05 259510.05 120.07138 120.07138 5000 -43049.339 -43049.339 -43308.709 -43308.709 250.85274 250.85274 259766.73 259766.73 -200.42421 -200.42421 Loop time of 18.2902 on 1 procs for 1000 steps with 8000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.674 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.636 | 17.636 | 17.636 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08484 | 0.08484 | 0.08484 | 0.0 | 0.46 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.53204 | 0.53204 | 0.53204 | 0.0 | 2.91 Other | | 0.03768 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220800 ave 220800 max 220800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220800 Ave neighs/atom = 27.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.480720546573, Press = 322.643338472936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -43049.339 -43049.339 -43308.709 -43308.709 250.85274 250.85274 259766.73 259766.73 -200.42421 -200.42421 6000 -43037.759 -43037.759 -43300.789 -43300.789 254.39252 254.39252 259762.7 259762.7 -169.73563 -169.73563 Loop time of 17.074 on 1 procs for 1000 steps with 8000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.569 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.426 | 16.426 | 16.426 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.63 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.49255 | 0.49255 | 0.49255 | 0.0 | 2.88 Other | | 0.0482 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220742 ave 220742 max 220742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220742 Ave neighs/atom = 27.5927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.095144907698, Press = 19.6732454080717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -43037.759 -43037.759 -43300.789 -43300.789 254.39252 254.39252 259762.7 259762.7 -169.73563 -169.73563 7000 -43046.431 -43046.431 -43303.019 -43303.019 248.16282 248.16282 259777.98 259777.98 -256.05235 -256.05235 Loop time of 20.1534 on 1 procs for 1000 steps with 8000 atoms Performance: 4.287 ns/day, 5.598 hours/ns, 49.619 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.364 | 19.364 | 19.364 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084298 | 0.084298 | 0.084298 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60846 | 0.60846 | 0.60846 | 0.0 | 3.02 Other | | 0.09615 | | | 0.48 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220532 ave 220532 max 220532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220532 Ave neighs/atom = 27.5665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028371827501, Press = 6.25817977119143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -43046.431 -43046.431 -43303.019 -43303.019 248.16282 248.16282 259777.98 259777.98 -256.05235 -256.05235 8000 -43039.552 -43039.552 -43301.901 -43301.901 253.7344 253.7344 259625.13 259625.13 -18.144534 -18.144534 Loop time of 17.9303 on 1 procs for 1000 steps with 8000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.771 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46704 | 0.46704 | 0.46704 | 0.0 | 2.60 Other | | 0.1563 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220558 ave 220558 max 220558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220558 Ave neighs/atom = 27.5697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.144679627112, Press = 1.2955156940677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -43039.552 -43039.552 -43301.901 -43301.901 253.7344 253.7344 259625.13 259625.13 -18.144534 -18.144534 9000 -43050.024 -43050.024 -43310.309 -43310.309 251.73801 251.73801 259458.41 259458.41 202.2745 202.2745 Loop time of 16.9733 on 1 procs for 1000 steps with 8000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.916 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.166 | 16.166 | 16.166 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 0.60 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.60899 | 0.60899 | 0.60899 | 0.0 | 3.59 Other | | 0.09729 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220650 ave 220650 max 220650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220650 Ave neighs/atom = 27.5813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18249297321, Press = 3.89937390142432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -43050.024 -43050.024 -43310.309 -43310.309 251.73801 251.73801 259458.41 259458.41 202.2745 202.2745 10000 -43045.075 -43045.075 -43309.1 -43309.1 255.35501 255.35501 259543.96 259543.96 108.55232 108.55232 Loop time of 19.6353 on 1 procs for 1000 steps with 8000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.929 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.934 | 18.934 | 18.934 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065413 | 0.065413 | 0.065413 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.59902 | 0.59902 | 0.59902 | 0.0 | 3.05 Other | | 0.03638 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220922 ave 220922 max 220922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220922 Ave neighs/atom = 27.6152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.126879706184, Press = 4.04262616978676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -43045.075 -43045.075 -43309.1 -43309.1 255.35501 255.35501 259543.96 259543.96 108.55232 108.55232 11000 -43041.23 -43041.23 -43304.353 -43304.353 254.48238 254.48238 259946.78 259946.78 -518.17658 -518.17658 Loop time of 16.5011 on 1 procs for 1000 steps with 8000 atoms Performance: 5.236 ns/day, 4.584 hours/ns, 60.602 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.91 | 15.91 | 15.91 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065069 | 0.065069 | 0.065069 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.44953 | 0.44953 | 0.44953 | 0.0 | 2.72 Other | | 0.07661 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220852 ave 220852 max 220852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220852 Ave neighs/atom = 27.6065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.051247814901, Press = 1.86897680745573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -43041.23 -43041.23 -43304.353 -43304.353 254.48238 254.48238 259946.78 259946.78 -518.17658 -518.17658 12000 -43044.923 -43044.923 -43302.103 -43302.103 248.73532 248.73532 259473.42 259473.42 204.99349 204.99349 Loop time of 19.2082 on 1 procs for 1000 steps with 8000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.061 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 96.20 Neigh | 0.029683 | 0.029683 | 0.029683 | 0.0 | 0.15 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 0.23 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.57825 | 0.57825 | 0.57825 | 0.0 | 3.01 Other | | 0.07635 | | | 0.40 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220882 ave 220882 max 220882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220882 Ave neighs/atom = 27.6103 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.043864521602, Press = 1.30018004160555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -43044.923 -43044.923 -43302.103 -43302.103 248.73532 248.73532 259473.42 259473.42 204.99349 204.99349 13000 -43040.667 -43040.667 -43305.079 -43305.079 255.72895 255.72895 259642.82 259642.82 -14.827815 -14.827815 Loop time of 17.8104 on 1 procs for 1000 steps with 8000 atoms Performance: 4.851 ns/day, 4.947 hours/ns, 56.147 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.107 | 17.107 | 17.107 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 0.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.5009 | 0.5009 | 0.5009 | 0.0 | 2.81 Other | | 0.09725 | | | 0.55 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220502 ave 220502 max 220502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220502 Ave neighs/atom = 27.5628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.132083139866, Press = 1.27247066558032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -43040.667 -43040.667 -43305.079 -43305.079 255.72895 255.72895 259642.82 259642.82 -14.827815 -14.827815 14000 -43046.724 -43046.724 -43310.164 -43310.164 254.78924 254.78924 259446.64 259446.64 255.70061 255.70061 Loop time of 20.6814 on 1 procs for 1000 steps with 8000 atoms Performance: 4.178 ns/day, 5.745 hours/ns, 48.353 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.858 | 19.858 | 19.858 | 0.0 | 96.02 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 0.15 Comm | 0.087646 | 0.087646 | 0.087646 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.6272 | 0.6272 | 0.6272 | 0.0 | 3.03 Other | | 0.07859 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220806 ave 220806 max 220806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220806 Ave neighs/atom = 27.6008 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.18717737895, Press = 2.55628686135364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -43046.724 -43046.724 -43310.164 -43310.164 254.78924 254.78924 259446.64 259446.64 255.70061 255.70061 15000 -43042.371 -43042.371 -43302.331 -43302.331 251.42437 251.42437 259622.61 259622.61 1.2767038 1.2767038 Loop time of 20.3822 on 1 procs for 1000 steps with 8000 atoms Performance: 4.239 ns/day, 5.662 hours/ns, 49.063 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.636 | 19.636 | 19.636 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.62 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.56198 | 0.56198 | 0.56198 | 0.0 | 2.76 Other | | 0.05749 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220972 ave 220972 max 220972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220972 Ave neighs/atom = 27.6215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199955734547, Press = 2.50733219613605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -43042.371 -43042.371 -43302.331 -43302.331 251.42437 251.42437 259622.61 259622.61 1.2767038 1.2767038 16000 -43046.475 -43046.475 -43304.986 -43304.986 250.02212 250.02212 259933.38 259933.38 -506.86664 -506.86664 Loop time of 19.5173 on 1 procs for 1000 steps with 8000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.237 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.717 | 18.717 | 18.717 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064676 | 0.064676 | 0.064676 | 0.0 | 0.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.65798 | 0.65798 | 0.65798 | 0.0 | 3.37 Other | | 0.07757 | | | 0.40 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220564 ave 220564 max 220564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220564 Ave neighs/atom = 27.5705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177555879028, Press = 1.33153268142598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -43046.475 -43046.475 -43304.986 -43304.986 250.02212 250.02212 259933.38 259933.38 -506.86664 -506.86664 17000 -43039.41 -43039.41 -43301.545 -43301.545 253.52684 253.52684 259596.14 259596.14 3.5025501 3.5025501 Loop time of 19.4189 on 1 procs for 1000 steps with 8000 atoms Performance: 4.449 ns/day, 5.394 hours/ns, 51.496 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085757 | 0.085757 | 0.085757 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71476 | 0.71476 | 0.71476 | 0.0 | 3.68 Other | | 0.0381 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220592 ave 220592 max 220592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220592 Ave neighs/atom = 27.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.205864328401, Press = 0.548521192384923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -43039.41 -43039.41 -43301.545 -43301.545 253.52684 253.52684 259596.14 259596.14 3.5025501 3.5025501 18000 -43041.459 -43041.459 -43306.231 -43306.231 256.07769 256.07769 259588.25 259588.25 64.477134 64.477134 Loop time of 17.5401 on 1 procs for 1000 steps with 8000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.012 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.914 | 16.914 | 16.914 | 0.0 | 96.43 Neigh | 0.009521 | 0.009521 | 0.009521 | 0.0 | 0.05 Comm | 0.086835 | 0.086835 | 0.086835 | 0.0 | 0.50 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49236 | 0.49236 | 0.49236 | 0.0 | 2.81 Other | | 0.03757 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220900 ave 220900 max 220900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220900 Ave neighs/atom = 27.6125 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.240413654106, Press = 0.760329528183923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -43041.459 -43041.459 -43306.231 -43306.231 256.07769 256.07769 259588.25 259588.25 64.477134 64.477134 19000 -43045.413 -43045.413 -43304.759 -43304.759 250.83002 250.83002 259452.3 259452.3 194.99212 194.99212 Loop time of 18.0111 on 1 procs for 1000 steps with 8000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.521 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.48091 | 0.48091 | 0.48091 | 0.0 | 2.67 Other | | 0.05774 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220928 ave 220928 max 220928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220928 Ave neighs/atom = 27.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.192630295894, Press = 0.903286228643493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -43045.413 -43045.413 -43304.759 -43304.759 250.83002 250.83002 259452.3 259452.3 194.99212 194.99212 20000 -43041.251 -43041.251 -43303.419 -43303.419 253.55907 253.55907 259483.52 259483.52 170.59435 170.59435 Loop time of 18.1482 on 1 procs for 1000 steps with 8000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.102 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.418 | 17.418 | 17.418 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52418 | 0.52418 | 0.52418 | 0.0 | 2.89 Other | | 0.09943 | | | 0.55 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220712 ave 220712 max 220712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220712 Ave neighs/atom = 27.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.233715592869, Press = 0.967419672491563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -43041.251 -43041.251 -43303.419 -43303.419 253.55907 253.55907 259483.52 259483.52 170.59435 170.59435 21000 -43040.545 -43040.545 -43304.258 -43304.258 255.05403 255.05403 259519.55 259519.55 128.72762 128.72762 Loop time of 15.9738 on 1 procs for 1000 steps with 8000 atoms Performance: 5.409 ns/day, 4.437 hours/ns, 62.602 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44272 | 0.44272 | 0.44272 | 0.0 | 2.77 Other | | 0.03799 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220774 ave 220774 max 220774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220774 Ave neighs/atom = 27.5968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.236179561775, Press = 1.18707447697757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -43040.545 -43040.545 -43304.258 -43304.258 255.05403 255.05403 259519.55 259519.55 128.72762 128.72762 22000 -43038.119 -43038.119 -43303.798 -43303.798 256.95421 256.95421 259827.94 259827.94 -240.78735 -240.78735 Loop time of 16.3372 on 1 procs for 1000 steps with 8000 atoms Performance: 5.289 ns/day, 4.538 hours/ns, 61.210 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.65 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.52181 | 0.52181 | 0.52181 | 0.0 | 3.19 Other | | 0.03789 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220754 ave 220754 max 220754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220754 Ave neighs/atom = 27.5942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193577995025, Press = 0.961778297604228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -43038.119 -43038.119 -43303.798 -43303.798 256.95421 256.95421 259827.94 259827.94 -240.78735 -240.78735 23000 -43044.874 -43044.874 -43306.972 -43306.972 253.49175 253.49175 259745.8 259745.8 -191.53988 -191.53988 Loop time of 16.6365 on 1 procs for 1000 steps with 8000 atoms Performance: 5.193 ns/day, 4.621 hours/ns, 60.109 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.869 | 15.869 | 15.869 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62414 | 0.62414 | 0.62414 | 0.0 | 3.75 Other | | 0.03739 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220508 ave 220508 max 220508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220508 Ave neighs/atom = 27.5635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 259609.682960593 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0