# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032988503575325*${_u_distance} variable latticeconst_converted equal 4.032988503575325*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03298850357533 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000556946 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65596.5429674878 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65596.5429674878*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65596.5429674878 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11542.13 -11542.13 -11693.662 -11693.662 293.15 293.15 65596.543 65596.543 2467.4125 2467.4125 1000 -11379.943 -11379.943 -11537.33 -11537.33 304.47611 304.47611 66379.101 66379.101 255.96811 255.96811 Loop time of 128.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.663 hours/ns, 7.789 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.79 | 127.79 | 127.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21381 | 0.21381 | 0.21381 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.35534 | 0.35534 | 0.35534 | 0.0 | 0.28 Other | | 0.02414 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11379.943 -11379.943 -11537.33 -11537.33 304.47611 304.47611 66379.101 66379.101 255.96811 255.96811 2000 -11389.837 -11389.837 -11538.217 -11538.217 287.05163 287.05163 66428.666 66428.666 -488.44578 -488.44578 Loop time of 133.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.955 hours/ns, 7.517 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.32 | 132.32 | 132.32 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2135 | 0.2135 | 0.2135 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.42326 | 0.42326 | 0.42326 | 0.0 | 0.32 Other | | 0.08411 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61576e+06 ave 2.61576e+06 max 2.61576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615760 Ave neighs/atom = 653.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11389.837 -11389.837 -11538.217 -11538.217 287.05163 287.05163 66428.666 66428.666 -488.44578 -488.44578 3000 -11388.597 -11388.597 -11536.737 -11536.737 286.58621 286.58621 66414.587 66414.587 -283.10289 -283.10289 Loop time of 132.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.756 hours/ns, 7.557 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.58 | 131.58 | 131.58 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27352 | 0.27352 | 0.27352 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33291 | 0.33291 | 0.33291 | 0.0 | 0.25 Other | | 0.1343 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61357e+06 ave 2.61357e+06 max 2.61357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613566 Ave neighs/atom = 653.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11388.597 -11388.597 -11536.737 -11536.737 286.58621 286.58621 66414.587 66414.587 -283.10289 -283.10289 4000 -11385.398 -11385.398 -11539.86 -11539.86 298.81705 298.81705 66375.918 66375.918 149.60274 149.60274 Loop time of 143.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.825 hours/ns, 6.975 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.63 | 142.63 | 142.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45645 | 0.45645 | 0.45645 | 0.0 | 0.32 Other | | 0.1241 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61332e+06 ave 2.61332e+06 max 2.61332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613324 Ave neighs/atom = 653.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11385.398 -11385.398 -11539.86 -11539.86 298.81705 298.81705 66375.918 66375.918 149.60274 149.60274 5000 -11390.008 -11390.008 -11540.382 -11540.382 290.90865 290.90865 66325.234 66325.234 616.23915 616.23915 Loop time of 156.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.552 ns/day, 43.439 hours/ns, 6.395 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.55 | 155.55 | 155.55 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32448 | 0.32448 | 0.32448 | 0.0 | 0.21 Output | 0.011346 | 0.011346 | 0.011346 | 0.0 | 0.01 Modify | 0.45589 | 0.45589 | 0.45589 | 0.0 | 0.29 Other | | 0.04412 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61638e+06 ave 2.61638e+06 max 2.61638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616384 Ave neighs/atom = 654.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 290.500424698099, Press = 27.2592169223487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11390.008 -11390.008 -11540.382 -11540.382 290.90865 290.90865 66325.234 66325.234 616.23915 616.23915 6000 -11385.64 -11385.64 -11535.96 -11535.96 290.80549 290.80549 66380.168 66380.168 179.43672 179.43672 Loop time of 152.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.241 hours/ns, 6.576 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.25 | 151.25 | 151.25 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45066 | 0.45066 | 0.45066 | 0.0 | 0.30 Other | | 0.1043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61783e+06 ave 2.61783e+06 max 2.61783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2617830 Ave neighs/atom = 654.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250667679484, Press = -32.4361382934628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11385.64 -11385.64 -11535.96 -11535.96 290.80549 290.80549 66380.168 66380.168 179.43672 179.43672 7000 -11388.678 -11388.678 -11539.6 -11539.6 291.97035 291.97035 66499.285 66499.285 -1292.2631 -1292.2631 Loop time of 145.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.517 hours/ns, 6.856 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.25 | 145.25 | 145.25 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44682 | 0.44682 | 0.44682 | 0.0 | 0.31 Other | | 0.02434 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61544e+06 ave 2.61544e+06 max 2.61544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615436 Ave neighs/atom = 653.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919791308832, Press = -9.146801994626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11388.678 -11388.678 -11539.6 -11539.6 291.97035 291.97035 66499.285 66499.285 -1292.2631 -1292.2631 8000 -11387.454 -11387.454 -11541.514 -11541.514 298.03994 298.03994 66443.731 66443.731 -685.3026 -685.3026 Loop time of 142.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.606 ns/day, 39.632 hours/ns, 7.009 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.09 | 142.09 | 142.09 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32993 | 0.32993 | 0.32993 | 0.0 | 0.23 Other | | 0.0844 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61035e+06 ave 2.61035e+06 max 2.61035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610352 Ave neighs/atom = 652.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.961446251757, Press = 8.52759095314923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11387.454 -11387.454 -11541.514 -11541.514 298.03994 298.03994 66443.731 66443.731 -685.3026 -685.3026 9000 -11390.576 -11390.576 -11541.258 -11541.258 291.50463 291.50463 66362.647 66362.647 168.06992 168.06992 Loop time of 120.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.432 hours/ns, 8.309 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.85 | 119.85 | 119.85 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1736 | 0.1736 | 0.1736 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28551 | 0.28551 | 0.28551 | 0.0 | 0.24 Other | | 0.04406 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61335e+06 ave 2.61335e+06 max 2.61335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613346 Ave neighs/atom = 653.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.5148848543, Press = 4.02194227425825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11390.576 -11390.576 -11541.258 -11541.258 291.50463 291.50463 66362.647 66362.647 168.06992 168.06992 10000 -11384.936 -11384.936 -11535.363 -11535.363 291.0115 291.0115 66360.814 66360.814 430.97796 430.97796 Loop time of 102.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.380 hours/ns, 9.788 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.66 | 101.66 | 101.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16341 | 0.16341 | 0.16341 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31989 | 0.31989 | 0.31989 | 0.0 | 0.31 Other | | 0.02409 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61636e+06 ave 2.61636e+06 max 2.61636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616358 Ave neighs/atom = 654.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.53284122068, Press = -0.45538474654931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11384.936 -11384.936 -11535.363 -11535.363 291.0115 291.0115 66360.814 66360.814 430.97796 430.97796 11000 -11382.745 -11382.745 -11535.303 -11535.303 295.13414 295.13414 66397.252 66397.252 68.109806 68.109806 Loop time of 107.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.817 hours/ns, 9.316 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.85 | 106.85 | 106.85 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29018 | 0.29018 | 0.29018 | 0.0 | 0.27 Other | | 0.06429 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61655e+06 ave 2.61655e+06 max 2.61655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2616550 Ave neighs/atom = 654.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.70677358525, Press = -1.8074069511439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11382.745 -11382.745 -11535.303 -11535.303 295.13414 295.13414 66397.252 66397.252 68.109806 68.109806 12000 -11389.331 -11389.331 -11539.133 -11539.133 289.80137 289.80137 66431.515 66431.515 -526.89776 -526.89776 Loop time of 112.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.115 hours/ns, 8.928 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.52 | 111.52 | 111.52 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27967 | 0.27967 | 0.27967 | 0.0 | 0.25 Other | | 0.06428 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61459e+06 ave 2.61459e+06 max 2.61459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614594 Ave neighs/atom = 653.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.032574587467, Press = -1.05874358161063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11389.331 -11389.331 -11539.133 -11539.133 289.80137 289.80137 66431.515 66431.515 -526.89776 -526.89776 13000 -11382.989 -11382.989 -11536.833 -11536.833 297.62053 297.62053 66440.812 66440.812 -485.75802 -485.75802 Loop time of 123.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.381 hours/ns, 8.079 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.17 | 123.17 | 123.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25484 | 0.25484 | 0.25484 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30056 | 0.30056 | 0.30056 | 0.0 | 0.24 Other | | 0.04435 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6134e+06 ave 2.6134e+06 max 2.6134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613396 Ave neighs/atom = 653.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191757071793, Press = 3.27753806566094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11382.989 -11382.989 -11536.833 -11536.833 297.62053 297.62053 66440.812 66440.812 -485.75802 -485.75802 14000 -11389.378 -11389.378 -11540.671 -11540.671 292.68766 292.68766 66301.648 66301.648 881.89085 881.89085 Loop time of 120.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.578 hours/ns, 8.273 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.25 | 120.25 | 120.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20703 | 0.20703 | 0.20703 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39627 | 0.39627 | 0.39627 | 0.0 | 0.33 Other | | 0.0247 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61283e+06 ave 2.61283e+06 max 2.61283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612826 Ave neighs/atom = 653.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320069188905, Press = 2.91333264905081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11389.378 -11389.378 -11540.671 -11540.671 292.68766 292.68766 66301.648 66301.648 881.89085 881.89085 15000 -11391.941 -11391.941 -11543.327 -11543.327 292.86692 292.86692 66297.618 66297.618 815.84836 815.84836 Loop time of 121.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.775 hours/ns, 8.224 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.99 | 120.99 | 120.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36861 | 0.36861 | 0.36861 | 0.0 | 0.30 Other | | 0.06438 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61924e+06 ave 2.61924e+06 max 2.61924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2619238 Ave neighs/atom = 654.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360777534033, Press = -1.93624029505788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11391.941 -11391.941 -11543.327 -11543.327 292.86692 292.86692 66297.618 66297.618 815.84836 815.84836 16000 -11387.095 -11387.095 -11538.093 -11538.093 292.11592 292.11592 66421.607 66421.607 -355.45496 -355.45496 Loop time of 117.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.744 hours/ns, 8.483 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.31 | 117.31 | 117.31 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3417 | 0.3417 | 0.3417 | 0.0 | 0.29 Other | | 0.04459 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61964e+06 ave 2.61964e+06 max 2.61964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2619640 Ave neighs/atom = 654.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.173343647342, Press = -2.66001151608349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11387.095 -11387.095 -11538.093 -11538.093 292.11592 292.11592 66421.607 66421.607 -355.45496 -355.45496 17000 -11390.499 -11390.499 -11539.69 -11539.69 288.62037 288.62037 66452.969 66452.969 -782.06531 -782.06531 Loop time of 115.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.021 hours/ns, 8.675 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.67 | 114.67 | 114.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1852 | 0.1852 | 0.1852 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 0.32 Other | | 0.04448 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61401e+06 ave 2.61401e+06 max 2.61401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614012 Ave neighs/atom = 653.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 66386.5233791568 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0