# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.390116661787033*${_u_distance} variable latticeconst_converted equal 3.390116661787033*1 lattice bcc ${latticeconst_converted} lattice bcc 3.39011666178703 Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.9012 33.9012 33.9012) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000311136 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 38962.2412051832 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38962.2412051832/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38962.2412051832/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 38962.2412051832/(1*1*${_u_distance}) variable V0_metal equal 38962.2412051832/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 38962.2412051832*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 38962.2412051832 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -71160.367 -71160.367 -71241.282 -71241.282 313.15 313.15 38962.241 38962.241 2217.4692 2217.4692 1000 -72540.234 -72540.234 -72620.041 -72620.041 308.86252 308.86252 38641.954 38641.954 -1158.7894 -1158.7894 Loop time of 29.0219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.977 ns/day, 8.062 hours/ns, 34.457 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.13 | 28.13 | 28.13 | 0.0 | 96.93 Neigh | 0.53968 | 0.53968 | 0.53968 | 0.0 | 1.86 Comm | 0.19627 | 0.19627 | 0.19627 | 0.0 | 0.68 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11609 | 0.11609 | 0.11609 | 0.0 | 0.40 Other | | 0.03997 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19787 ave 19787 max 19787 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: 3.75508e+06 ave 3.75508e+06 max 3.75508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3755080 Ave neighs/atom = 1877.54 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -72540.234 -72540.234 -72620.041 -72620.041 308.86252 308.86252 38641.954 38641.954 -1158.7894 -1158.7894 2000 -72551.231 -72551.231 -72632.181 -72632.181 313.28557 313.28557 38648.472 38648.472 -5575.2654 -5575.2654 Loop time of 28.2684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.056 ns/day, 7.852 hours/ns, 35.375 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17002 | 0.17002 | 0.17002 | 0.0 | 0.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.52 Other | | 0.02002 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19797 ave 19797 max 19797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75907e+06 ave 3.75907e+06 max 3.75907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759074 Ave neighs/atom = 1879.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -72551.231 -72551.231 -72632.181 -72632.181 313.28557 313.28557 38648.472 38648.472 -5575.2654 -5575.2654 3000 -72558.227 -72558.227 -72632.109 -72632.109 285.9323 285.9323 38645.874 38645.874 -5568.1006 -5568.1006 Loop time of 30.0247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.878 ns/day, 8.340 hours/ns, 33.306 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.569 | 29.569 | 29.569 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22981 | 0.22981 | 0.22981 | 0.0 | 0.77 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18596 | 0.18596 | 0.18596 | 0.0 | 0.62 Other | | 0.03979 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19795 ave 19795 max 19795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75752e+06 ave 3.75752e+06 max 3.75752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757518 Ave neighs/atom = 1878.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -72558.227 -72558.227 -72632.109 -72632.109 285.9323 285.9323 38645.874 38645.874 -5568.1006 -5568.1006 4000 -72544.396 -72544.396 -72627.416 -72627.416 321.29585 321.29585 38645.59 38645.59 -3761.1483 -3761.1483 Loop time of 28.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.013 ns/day, 7.966 hours/ns, 34.872 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.211 | 28.211 | 28.211 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24884 | 0.24884 | 0.24884 | 0.0 | 0.87 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.58 Other | | 0.04985 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19790 ave 19790 max 19790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75732e+06 ave 3.75732e+06 max 3.75732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757324 Ave neighs/atom = 1878.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -72544.396 -72544.396 -72627.416 -72627.416 321.29585 321.29585 38645.59 38645.59 -3761.1483 -3761.1483 5000 -72558.392 -72558.392 -72635.49 -72635.49 298.37723 298.37723 38639.68 38639.68 -2033.1058 -2033.1058 Loop time of 30.1041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.218 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.736 | 29.736 | 29.736 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18773 | 0.18773 | 0.18773 | 0.0 | 0.62 Other | | 0.01996 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19810 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75726e+06 ave 3.75726e+06 max 3.75726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757260 Ave neighs/atom = 1878.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 301.895256793125, Press = 197.684345263824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -72558.392 -72558.392 -72635.49 -72635.49 298.37723 298.37723 38639.68 38639.68 -2033.1058 -2033.1058 6000 -72547.268 -72547.268 -72629.63 -72629.63 318.74688 318.74688 38632.357 38632.357 4466.7495 4466.7495 Loop time of 26.7742 on 1 procs for 1000 steps with 2000 atoms Performance: 3.227 ns/day, 7.437 hours/ns, 37.349 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.474 | 26.474 | 26.474 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12897 | 0.12897 | 0.12897 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.49 Other | | 0.04001 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19811 ave 19811 max 19811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75797e+06 ave 3.75797e+06 max 3.75797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757968 Ave neighs/atom = 1878.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68413498461, Press = 9.15186819486489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -72547.268 -72547.268 -72629.63 -72629.63 318.74688 318.74688 38632.357 38632.357 4466.7495 4466.7495 7000 -72554.032 -72554.032 -72633.731 -72633.731 308.44391 308.44391 38632.757 38632.757 3531.327 3531.327 Loop time of 33.5739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.573 ns/day, 9.326 hours/ns, 29.785 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.156 | 33.156 | 33.156 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16874 | 0.16874 | 0.16874 | 0.0 | 0.50 Other | | 0.05977 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19822 ave 19822 max 19822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75781e+06 ave 3.75781e+06 max 3.75781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757812 Ave neighs/atom = 1878.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.21806111536, Press = 14.517639805942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -72554.032 -72554.032 -72633.731 -72633.731 308.44391 308.44391 38632.757 38632.757 3531.327 3531.327 8000 -72552.352 -72552.352 -72634.874 -72634.874 319.36817 319.36817 38635.64 38635.64 2309.3305 2309.3305 Loop time of 35.7825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.415 ns/day, 9.940 hours/ns, 27.947 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.286 | 35.286 | 35.286 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24948 | 0.24948 | 0.24948 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22759 | 0.22759 | 0.22759 | 0.0 | 0.64 Other | | 0.01971 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19796 ave 19796 max 19796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75785e+06 ave 3.75785e+06 max 3.75785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757850 Ave neighs/atom = 1878.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.07186470601, Press = 13.7004384824154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -72552.352 -72552.352 -72634.874 -72634.874 319.36817 319.36817 38635.64 38635.64 2309.3305 2309.3305 9000 -72549.568 -72549.568 -72629.248 -72629.248 308.36929 308.36929 38621.341 38621.341 10743.188 10743.188 Loop time of 41.5842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.048 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.047 | 41.047 | 41.047 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35106 | 0.35106 | 0.35106 | 0.0 | 0.84 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14654 | 0.14654 | 0.14654 | 0.0 | 0.35 Other | | 0.03979 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19806 ave 19806 max 19806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75786e+06 ave 3.75786e+06 max 3.75786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757858 Ave neighs/atom = 1878.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79268941849, Press = 11.794546011456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -72549.568 -72549.568 -72629.248 -72629.248 308.36929 308.36929 38621.341 38621.341 10743.188 10743.188 10000 -72555.513 -72555.513 -72635.435 -72635.435 309.3064 309.3064 38635.414 38635.414 999.33745 999.33745 Loop time of 41.0417 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.400 hours/ns, 24.365 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.536 | 40.536 | 40.536 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2795 | 0.2795 | 0.2795 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 0.45 Other | | 0.0399 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19806 ave 19806 max 19806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75913e+06 ave 3.75913e+06 max 3.75913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3759126 Ave neighs/atom = 1879.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021954437846, Press = -5.57708018006468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -72555.513 -72555.513 -72635.435 -72635.435 309.3064 309.3064 38635.414 38635.414 999.33745 999.33745 11000 -72548.358 -72548.358 -72631.849 -72631.849 323.11871 323.11871 38640.076 38640.076 -306.39801 -306.39801 Loop time of 47.6663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.813 ns/day, 13.241 hours/ns, 20.979 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.05 | 47.05 | 47.05 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25021 | 0.25021 | 0.25021 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24614 | 0.24614 | 0.24614 | 0.0 | 0.52 Other | | 0.1199 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19798 ave 19798 max 19798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75794e+06 ave 3.75794e+06 max 3.75794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757940 Ave neighs/atom = 1878.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.044577062023, Press = 4.16284331544178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -72548.358 -72548.358 -72631.849 -72631.849 323.11871 323.11871 38640.076 38640.076 -306.39801 -306.39801 12000 -72554.548 -72554.548 -72632.81 -72632.81 302.88182 302.88182 38639.555 38639.555 -423.59154 -423.59154 Loop time of 49.0789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.375 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.372 | 48.372 | 48.372 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30803 | 0.30803 | 0.30803 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3383 | 0.3383 | 0.3383 | 0.0 | 0.69 Other | | 0.06024 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19786 ave 19786 max 19786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75779e+06 ave 3.75779e+06 max 3.75779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757792 Ave neighs/atom = 1878.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938493913415, Press = 6.38232746950212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -72554.548 -72554.548 -72632.81 -72632.81 302.88182 302.88182 38639.555 38639.555 -423.59154 -423.59154 13000 -72551.196 -72551.196 -72630.538 -72630.538 307.06228 307.06228 38639.324 38639.324 -855.23602 -855.23602 Loop time of 48.6508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.776 ns/day, 13.514 hours/ns, 20.555 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.974 | 47.974 | 47.974 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33038 | 0.33038 | 0.33038 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26654 | 0.26654 | 0.26654 | 0.0 | 0.55 Other | | 0.0799 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19792 ave 19792 max 19792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75767e+06 ave 3.75767e+06 max 3.75767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757674 Ave neighs/atom = 1878.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.117672297684, Press = -0.425727595799757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -72551.196 -72551.196 -72630.538 -72630.538 307.06228 307.06228 38639.324 38639.324 -855.23602 -855.23602 14000 -72550.894 -72550.894 -72632.377 -72632.377 315.34975 315.34975 38654.852 38654.852 -10801.724 -10801.724 Loop time of 48.948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.597 hours/ns, 20.430 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.382 | 48.382 | 48.382 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27001 | 0.27001 | 0.27001 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23634 | 0.23634 | 0.23634 | 0.0 | 0.48 Other | | 0.0598 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19810 ave 19810 max 19810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.75784e+06 ave 3.75784e+06 max 3.75784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3757844 Ave neighs/atom = 1878.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 38638.2593957852 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0