# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999995827675*${_u_distance} variable latticeconst_converted equal 3.519999995827675*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999999582767 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000366211 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_168413969663_000-files/b'library.meam' Ni ./SM_168413969663_000-files/b'Ni.meam' Ni Reading potential file ./SM_168413969663_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_168413969663_000-files/b'Ni.meam' with DATE: 2007-06-11 mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2078449095 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2078449095*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2078449095 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.208 43614.208 3204.6765 3204.6765 1000 -17523.688 -17523.688 -17656.828 -17656.828 257.56739 257.56739 44005.394 44005.394 -2357.0236 -2357.0236 Loop time of 63.7919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.421 | 63.421 | 63.421 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040167 | 0.040167 | 0.040167 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28996 | 0.28996 | 0.28996 | 0.0 | 0.45 Other | | 0.04058 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17523.688 -17523.688 -17656.828 -17656.828 257.56739 257.56739 44005.394 44005.394 -2357.0236 -2357.0236 2000 -17532.48 -17532.48 -17661.833 -17661.833 250.24262 250.24262 43901.571 43901.571 1201.0886 1201.0886 Loop time of 67.8258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.841 hours/ns, 14.744 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.466 | 67.466 | 67.466 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060623 | 0.060623 | 0.060623 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25841 | 0.25841 | 0.25841 | 0.0 | 0.38 Other | | 0.04046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157132 ave 157132 max 157132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314264 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17532.48 -17532.48 -17661.833 -17661.833 250.24262 250.24262 43901.571 43901.571 1201.0886 1201.0886 3000 -17531.904 -17531.904 -17659.748 -17659.748 247.32355 247.32355 43947.965 43947.965 -366.86745 -366.86745 Loop time of 68.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.093 hours/ns, 14.549 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.373 | 68.373 | 68.373 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062284 | 0.062284 | 0.062284 | 0.0 | 0.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.27886 | 0.27886 | 0.27886 | 0.0 | 0.41 Other | | 0.02059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157255 ave 157255 max 157255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314510 ave 314510 max 314510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314510 Ave neighs/atom = 78.6275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17531.904 -17531.904 -17659.748 -17659.748 247.32355 247.32355 43947.965 43947.965 -366.86745 -366.86745 4000 -17527.718 -17527.718 -17663.584 -17663.584 262.84229 262.84229 43933.6 43933.6 102.13426 102.13426 Loop time of 69.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.713 | 68.713 | 68.713 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040639 | 0.040639 | 0.040639 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31916 | 0.31916 | 0.31916 | 0.0 | 0.46 Other | | 0.04089 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157202 ave 157202 max 157202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314404 ave 314404 max 314404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314404 Ave neighs/atom = 78.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17527.718 -17527.718 -17663.584 -17663.584 262.84229 262.84229 43933.6 43933.6 102.13426 102.13426 5000 -17534.965 -17534.965 -17665.529 -17665.529 252.58521 252.58521 43944.761 43944.761 -772.73714 -772.73714 Loop time of 70.061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.461 hours/ns, 14.273 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.656 | 69.656 | 69.656 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081921 | 0.081921 | 0.081921 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28268 | 0.28268 | 0.28268 | 0.0 | 0.40 Other | | 0.04078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157180 ave 157180 max 157180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314360 ave 314360 max 314360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314360 Ave neighs/atom = 78.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 249.625682436946, Press = 331.309804060169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17534.965 -17534.965 -17665.529 -17665.529 252.58521 252.58521 43944.761 43944.761 -772.73714 -772.73714 6000 -17528.845 -17528.845 -17663.742 -17663.742 260.96851 260.96851 43903.836 43903.836 1245.1186 1245.1186 Loop time of 65.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.126 hours/ns, 15.325 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.845 | 64.845 | 64.845 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29464 | 0.29464 | 0.29464 | 0.0 | 0.45 Other | | 0.07081 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157201 ave 157201 max 157201 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314402 ave 314402 max 314402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314402 Ave neighs/atom = 78.6005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.951027512714, Press = -3.74856089852919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17528.845 -17528.845 -17663.742 -17663.742 260.96851 260.96851 43903.836 43903.836 1245.1186 1245.1186 7000 -17531.908 -17531.908 -17662.291 -17662.291 252.23576 252.23576 43969.226 43969.226 -1440.1011 -1440.1011 Loop time of 67.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.685 hours/ns, 14.866 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.923 | 66.923 | 66.923 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058984 | 0.058984 | 0.058984 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 0.39 Other | | 0.02023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157257 ave 157257 max 157257 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314514 ave 314514 max 314514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314514 Ave neighs/atom = 78.6285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834692867994, Press = 29.1680411214649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17531.908 -17531.908 -17662.291 -17662.291 252.23576 252.23576 43969.226 43969.226 -1440.1011 -1440.1011 8000 -17531.651 -17531.651 -17665.656 -17665.656 259.24157 259.24157 43901.353 43901.353 1153.6572 1153.6572 Loop time of 66.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.475 hours/ns, 15.036 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.182 | 66.182 | 66.182 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060659 | 0.060659 | 0.060659 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.205 | 0.205 | 0.205 | 0.0 | 0.31 Other | | 0.06079 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157219 ave 157219 max 157219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314438 ave 314438 max 314438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314438 Ave neighs/atom = 78.6095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.150680341627, Press = -5.9658924798219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17531.651 -17531.651 -17665.656 -17665.656 259.24157 259.24157 43901.353 43901.353 1153.6572 1153.6572 9000 -17529.869 -17529.869 -17660.899 -17660.899 253.48514 253.48514 43949.619 43949.619 -389.62468 -389.62468 Loop time of 65.7227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.256 hours/ns, 15.215 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.357 | 65.357 | 65.357 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061001 | 0.061001 | 0.061001 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.37 Other | | 0.06068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157179 ave 157179 max 157179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314358 ave 314358 max 314358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314358 Ave neighs/atom = 78.5895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.191641199939, Press = 11.0543279100385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17529.869 -17529.869 -17660.899 -17660.899 253.48514 253.48514 43949.619 43949.619 -389.62468 -389.62468 10000 -17535.85 -17535.85 -17665.514 -17665.514 250.84356 250.84356 43920.183 43920.183 352.50591 352.50591 Loop time of 63.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.118 | 63.118 | 63.118 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30633 | 0.30633 | 0.30633 | 0.0 | 0.48 Other | | 0.02038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157230 ave 157230 max 157230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314460 ave 314460 max 314460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314460 Ave neighs/atom = 78.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891237502495, Press = 4.0470171748985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17535.85 -17535.85 -17665.514 -17665.514 250.84356 250.84356 43920.183 43920.183 352.50591 352.50591 11000 -17532.212 -17532.212 -17661.579 -17661.579 250.26873 250.26873 43935.524 43935.524 72.253752 72.253752 Loop time of 68.936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.149 hours/ns, 14.506 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.647 | 68.647 | 68.647 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041013 | 0.041013 | 0.041013 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22783 | 0.22783 | 0.22783 | 0.0 | 0.33 Other | | 0.02052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157176 ave 157176 max 157176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314352 ave 314352 max 314352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314352 Ave neighs/atom = 78.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944875777052, Press = 4.49953900896759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17532.212 -17532.212 -17661.579 -17661.579 250.26873 250.26873 43935.524 43935.524 72.253752 72.253752 12000 -17525.555 -17525.555 -17660.573 -17660.573 261.20133 261.20133 43932.901 43932.901 192.54601 192.54601 Loop time of 61.129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.980 hours/ns, 16.359 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.764 | 60.764 | 60.764 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2235 | 0.2235 | 0.2235 | 0.0 | 0.37 Other | | 0.02043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157271 ave 157271 max 157271 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314542 ave 314542 max 314542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314542 Ave neighs/atom = 78.6355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124729713564, Press = 2.72157879839606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17525.555 -17525.555 -17660.573 -17660.573 261.20133 261.20133 43932.901 43932.901 192.54601 192.54601 13000 -17532.347 -17532.347 -17663.343 -17663.343 253.42215 253.42215 43951.523 43951.523 -752.80619 -752.80619 Loop time of 65.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.937 | 64.937 | 64.937 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 0.34 Other | | 0.0406 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157265 ave 157265 max 157265 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314530 ave 314530 max 314530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314530 Ave neighs/atom = 78.6325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.252425686486, Press = 4.47042525757556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17532.347 -17532.347 -17663.343 -17663.343 253.42215 253.42215 43951.523 43951.523 -752.80619 -752.80619 14000 -17528.216 -17528.216 -17660.032 -17660.032 255.0071 255.0071 43913.34 43913.34 1053.1816 1053.1816 Loop time of 61.6638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.129 hours/ns, 16.217 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.319 | 61.319 | 61.319 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060671 | 0.060671 | 0.060671 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26346 | 0.26346 | 0.26346 | 0.0 | 0.43 Other | | 0.02052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157199 ave 157199 max 157199 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314398 ave 314398 max 314398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314398 Ave neighs/atom = 78.5995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.319685579458, Press = -0.510418765703067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17528.216 -17528.216 -17660.032 -17660.032 255.0071 255.0071 43913.34 43913.34 1053.1816 1053.1816 15000 -17533.349 -17533.349 -17663.631 -17663.631 252.04056 252.04056 43959.966 43959.966 -1096.1754 -1096.1754 Loop time of 62.5033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.362 hours/ns, 15.999 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.071 | 62.071 | 62.071 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25402 | 0.25402 | 0.25402 | 0.0 | 0.41 Other | | 0.04044 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157289 ave 157289 max 157289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.50166878637, Press = 5.5976256749999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17533.349 -17533.349 -17663.631 -17663.631 252.04056 252.04056 43959.966 43959.966 -1096.1754 -1096.1754 16000 -17529.065 -17529.065 -17660.282 -17660.282 253.84911 253.84911 43919.344 43919.344 744.5615 744.5615 Loop time of 61.4674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.074 hours/ns, 16.269 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.101 | 61.101 | 61.101 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040812 | 0.040812 | 0.040812 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30475 | 0.30475 | 0.30475 | 0.0 | 0.50 Other | | 0.02043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157151 ave 157151 max 157151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314302 ave 314302 max 314302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314302 Ave neighs/atom = 78.5755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.406237043099, Press = -2.44830751362204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17529.065 -17529.065 -17660.282 -17660.282 253.84911 253.84911 43919.344 43919.344 744.5615 744.5615 17000 -17536.722 -17536.722 -17666.505 -17666.505 251.07476 251.07476 43951.616 43951.616 -1048.8945 -1048.8945 Loop time of 64.8257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.007 hours/ns, 15.426 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.471 | 64.471 | 64.471 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040867 | 0.040867 | 0.040867 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27381 | 0.27381 | 0.27381 | 0.0 | 0.42 Other | | 0.04028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157239 ave 157239 max 157239 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314478 ave 314478 max 314478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314478 Ave neighs/atom = 78.6195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.292856259926, Press = 7.14429149177658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17536.722 -17536.722 -17666.505 -17666.505 251.07476 251.07476 43951.616 43951.616 -1048.8945 -1048.8945 18000 -17531.363 -17531.363 -17661.033 -17661.033 250.85377 250.85377 43918.883 43918.883 583.73643 583.73643 Loop time of 63.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.739 | 62.739 | 62.739 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070727 | 0.070727 | 0.070727 | 0.0 | 0.11 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.2246 | 0.2246 | 0.2246 | 0.0 | 0.36 Other | | 0.02041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157138 ave 157138 max 157138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314276 ave 314276 max 314276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314276 Ave neighs/atom = 78.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 43934.7257448701 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0