# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431000009179116*${_u_distance} variable latticeconst_converted equal 5.431000009179116*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43100000917912 Lattice spacing in x,y,z = 5.431 5.431 5.431 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000813007 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' Si Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160191.478803235 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160191.478803235/(1*1*${_u_distance}) variable V0_metal equal 160191.478803235/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160191.478803235*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160191.478803235 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160191.48 160191.48 2158.8942 2158.8942 1000 -36362.715 -36362.715 -36688.259 -36688.259 314.85446 314.85446 161878.27 161878.27 523.56716 523.56716 Loop time of 46.6428 on 1 procs for 1000 steps with 8000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.773 | 45.773 | 45.773 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078772 | 0.078772 | 0.078772 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.70961 | 0.70961 | 0.70961 | 0.0 | 1.52 Other | | 0.08111 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184000 ave 184000 max 184000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36362.715 -36362.715 -36688.259 -36688.259 314.85446 314.85446 161878.27 161878.27 523.56716 523.56716 2000 -36396.242 -36396.242 -36722.712 -36722.712 315.74894 315.74894 161886.81 161886.81 -289.50793 -289.50793 Loop time of 49.4532 on 1 procs for 1000 steps with 8000 atoms Performance: 1.747 ns/day, 13.737 hours/ns, 20.221 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.607 | 48.607 | 48.607 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.66716 | 0.66716 | 0.66716 | 0.0 | 1.35 Other | | 0.06086 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173781 ave 173781 max 173781 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347562 ave 347562 max 347562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347562 Ave neighs/atom = 43.4453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36396.242 -36396.242 -36722.712 -36722.712 315.74894 315.74894 161886.81 161886.81 -289.50793 -289.50793 3000 -36379.239 -36379.239 -36711.091 -36711.091 320.95455 320.95455 161922.67 161922.67 -300.98942 -300.98942 Loop time of 46.6885 on 1 procs for 1000 steps with 8000 atoms Performance: 1.851 ns/day, 12.969 hours/ns, 21.419 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.823 | 45.823 | 45.823 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077291 | 0.077291 | 0.077291 | 0.0 | 0.17 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.70769 | 0.70769 | 0.70769 | 0.0 | 1.52 Other | | 0.08069 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174477 ave 174477 max 174477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348954 ave 348954 max 348954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348954 Ave neighs/atom = 43.6193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36379.239 -36379.239 -36711.091 -36711.091 320.95455 320.95455 161922.67 161922.67 -300.98942 -300.98942 4000 -36387.853 -36387.853 -36704.577 -36704.577 306.32364 306.32364 161857.76 161857.76 82.088606 82.088606 Loop time of 46.321 on 1 procs for 1000 steps with 8000 atoms Performance: 1.865 ns/day, 12.867 hours/ns, 21.588 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.561 | 45.561 | 45.561 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096023 | 0.096023 | 0.096023 | 0.0 | 0.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.60388 | 0.60388 | 0.60388 | 0.0 | 1.30 Other | | 0.06 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173940 ave 173940 max 173940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347880 ave 347880 max 347880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347880 Ave neighs/atom = 43.485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36387.853 -36387.853 -36704.577 -36704.577 306.32364 306.32364 161857.76 161857.76 82.088606 82.088606 5000 -36387.601 -36387.601 -36708.749 -36708.749 310.60215 310.60215 161806.94 161806.94 314.61718 314.61718 Loop time of 49.8951 on 1 procs for 1000 steps with 8000 atoms Performance: 1.732 ns/day, 13.860 hours/ns, 20.042 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.171 | 49.171 | 49.171 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076184 | 0.076184 | 0.076184 | 0.0 | 0.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.52755 | 0.52755 | 0.52755 | 0.0 | 1.06 Other | | 0.1199 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174029 ave 174029 max 174029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348058 ave 348058 max 348058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348058 Ave neighs/atom = 43.5072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.123633902705, Press = 11.1170728042597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36387.601 -36387.601 -36708.749 -36708.749 310.60215 310.60215 161806.94 161806.94 314.61718 314.61718 6000 -36382.973 -36382.973 -36709.764 -36709.764 316.05997 316.05997 161785.49 161785.49 498.14593 498.14593 Loop time of 50.6838 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 19.730 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.901 | 49.901 | 49.901 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095129 | 0.095129 | 0.095129 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62942 | 0.62942 | 0.62942 | 0.0 | 1.24 Other | | 0.0583 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174154 ave 174154 max 174154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348308 ave 348308 max 348308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348308 Ave neighs/atom = 43.5385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.663119032331, Press = -11.523208460523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36382.973 -36382.973 -36709.764 -36709.764 316.05997 316.05997 161785.49 161785.49 498.14593 498.14593 7000 -36391.157 -36391.157 -36705.321 -36705.321 303.84711 303.84711 161921.71 161921.71 -339.48174 -339.48174 Loop time of 47.6179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.814 ns/day, 13.227 hours/ns, 21.001 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.912 | 46.912 | 46.912 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09583 | 0.09583 | 0.09583 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54077 | 0.54077 | 0.54077 | 0.0 | 1.14 Other | | 0.06913 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174098 ave 174098 max 174098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348196 ave 348196 max 348196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348196 Ave neighs/atom = 43.5245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058868691955, Press = -14.6455278066369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36391.157 -36391.157 -36705.321 -36705.321 303.84711 303.84711 161921.71 161921.71 -339.48174 -339.48174 8000 -36382.066 -36382.066 -36701.253 -36701.253 308.70592 308.70592 162028.37 162028.37 -862.17146 -862.17146 Loop time of 48.8453 on 1 procs for 1000 steps with 8000 atoms Performance: 1.769 ns/day, 13.568 hours/ns, 20.473 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.115 | 48.115 | 48.115 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55712 | 0.55712 | 0.55712 | 0.0 | 1.14 Other | | 0.05857 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173822 ave 173822 max 173822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347644 ave 347644 max 347644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347644 Ave neighs/atom = 43.4555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.058818058926, Press = -0.90054564638535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36382.066 -36382.066 -36701.253 -36701.253 308.70592 308.70592 162028.37 162028.37 -862.17146 -862.17146 9000 -36390.804 -36390.804 -36708.11 -36708.11 306.8869 306.8869 161882.49 161882.49 -130.01049 -130.01049 Loop time of 49.4272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.232 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.512 | 48.512 | 48.512 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.65969 | 0.65969 | 0.65969 | 0.0 | 1.33 Other | | 0.1196 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173347 ave 173347 max 173347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346694 ave 346694 max 346694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346694 Ave neighs/atom = 43.3368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.078058068367, Press = 3.17278727257658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36390.804 -36390.804 -36708.11 -36708.11 306.8869 306.8869 161882.49 161882.49 -130.01049 -130.01049 10000 -36384.485 -36384.485 -36705.871 -36705.871 310.83235 310.83235 161825.95 161825.95 330.81087 330.81087 Loop time of 49.1495 on 1 procs for 1000 steps with 8000 atoms Performance: 1.758 ns/day, 13.653 hours/ns, 20.346 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.263 | 48.263 | 48.263 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076125 | 0.076125 | 0.076125 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73118 | 0.73118 | 0.73118 | 0.0 | 1.49 Other | | 0.07939 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173955 ave 173955 max 173955 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347910 ave 347910 max 347910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347910 Ave neighs/atom = 43.4888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.130815853971, Press = 1.41354323082226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36384.485 -36384.485 -36705.871 -36705.871 310.83235 310.83235 161825.95 161825.95 330.81087 330.81087 11000 -36380.264 -36380.264 -36709.031 -36709.031 317.97129 317.97129 161819.34 161819.34 351.7092 351.7092 Loop time of 42.4909 on 1 procs for 1000 steps with 8000 atoms Performance: 2.033 ns/day, 11.803 hours/ns, 23.534 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.795 | 41.795 | 41.795 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076178 | 0.076178 | 0.076178 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56081 | 0.56081 | 0.56081 | 0.0 | 1.32 Other | | 0.05892 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174012 ave 174012 max 174012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348024 ave 348024 max 348024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348024 Ave neighs/atom = 43.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 161863.624922828 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0