# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.559938663989308*${_u_distance} variable latticeconst_converted equal 5.559938663989308*1 lattice fcc ${latticeconst_converted} lattice fcc 5.55993866398931 Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 171873.927712051 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 171873.927712051/(1*1*${_u_distance}) variable V0_metal equal 171873.927712051/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 171873.927712051*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 171873.927712051 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.8661 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 -7273.508 -7273.508 -7425.0405 -7425.0405 293.15 293.15 171873.93 171873.93 941.70514 941.70514 1000 -7107.3014 -7107.3014 -7260.7954 -7260.7954 296.94456 296.94456 175784.56 175784.56 -270.50842 -270.50842 Loop time of 130.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.128 hours/ns, 7.689 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.49 | 128.49 | 128.49 | 0.0 | 98.79 Neigh | 0.97415 | 0.97415 | 0.97415 | 0.0 | 0.75 Comm | 0.17807 | 0.17807 | 0.17807 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33836 | 0.33836 | 0.33836 | 0.0 | 0.26 Other | | 0.08372 | | | 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: 2.54582e+06 ave 2.54582e+06 max 2.54582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545822 Ave neighs/atom = 636.456 Neighbor list builds = 6 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7107.3014 -7107.3014 -7260.7954 -7260.7954 296.94456 296.94456 175784.56 175784.56 -270.50842 -270.50842 2000 -7126.7011 -7126.7011 -7273.4956 -7273.4956 283.98396 283.98396 175202.29 175202.29 10.893955 10.893955 Loop time of 128.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.640 hours/ns, 7.794 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.53 | 126.53 | 126.53 | 0.0 | 98.62 Neigh | 1.2676 | 1.2676 | 1.2676 | 0.0 | 0.99 Comm | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30716 | 0.30716 | 0.30716 | 0.0 | 0.24 Other | | 0.02346 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55591e+06 ave 2.55591e+06 max 2.55591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555908 Ave neighs/atom = 638.977 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7126.7011 -7126.7011 -7273.4956 -7273.4956 283.98396 283.98396 175202.29 175202.29 10.893955 10.893955 3000 -7109.9528 -7109.9528 -7264.8819 -7264.8819 299.72095 299.72095 175382.8 175382.8 38.903637 38.903637 Loop time of 120.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.370 hours/ns, 8.324 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.78 | 118.78 | 118.78 | 0.0 | 98.87 Neigh | 0.90782 | 0.90782 | 0.90782 | 0.0 | 0.76 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27719 | 0.27719 | 0.27719 | 0.0 | 0.23 Other | | 0.04375 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55117e+06 ave 2.55117e+06 max 2.55117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551166 Ave neighs/atom = 637.792 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7109.9528 -7109.9528 -7264.8819 -7264.8819 299.72095 299.72095 175382.8 175382.8 38.903637 38.903637 4000 -7121.4946 -7121.4946 -7271.9258 -7271.9258 291.01949 291.01949 175285.99 175285.99 -13.775231 -13.775231 Loop time of 119.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.060 hours/ns, 8.402 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.7 | 117.7 | 117.7 | 0.0 | 98.90 Neigh | 0.8622 | 0.8622 | 0.8622 | 0.0 | 0.72 Comm | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25754 | 0.25754 | 0.25754 | 0.0 | 0.22 Other | | 0.04133 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55377e+06 ave 2.55377e+06 max 2.55377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553774 Ave neighs/atom = 638.443 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7121.4946 -7121.4946 -7271.9258 -7271.9258 291.01949 291.01949 175285.99 175285.99 -13.775231 -13.775231 5000 -7116.4652 -7116.4652 -7264.6158 -7264.6158 286.60726 286.60726 175306.73 175306.73 56.968791 56.968791 Loop time of 119.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.122 hours/ns, 8.387 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.8 | 117.8 | 117.8 | 0.0 | 98.80 Neigh | 1.0049 | 1.0049 | 1.0049 | 0.0 | 0.84 Comm | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.13 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.23858 | 0.23858 | 0.23858 | 0.0 | 0.20 Other | | 0.04356 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55362e+06 ave 2.55362e+06 max 2.55362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553616 Ave neighs/atom = 638.404 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.163697327826, Press = 23.4191890750186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7116.4652 -7116.4652 -7264.6158 -7264.6158 286.60726 286.60726 175306.73 175306.73 56.968791 56.968791 6000 -7117.6332 -7117.6332 -7267.6153 -7267.6153 290.15055 290.15055 175325.81 175325.81 10.25441 10.25441 Loop time of 118.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.977 hours/ns, 8.423 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.19 | 117.19 | 117.19 | 0.0 | 98.71 Neigh | 0.99638 | 0.99638 | 0.99638 | 0.0 | 0.84 Comm | 0.12864 | 0.12864 | 0.12864 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36172 | 0.36172 | 0.36172 | 0.0 | 0.30 Other | | 0.04352 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55153e+06 ave 2.55153e+06 max 2.55153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551526 Ave neighs/atom = 637.881 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.835015319839, Press = -3.34788624666192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7117.6332 -7117.6332 -7267.6153 -7267.6153 290.15055 290.15055 175325.81 175325.81 10.25441 10.25441 7000 -7115.3477 -7115.3477 -7267.2768 -7267.2768 293.91722 293.91722 175409.31 175409.31 -54.599928 -54.599928 Loop time of 131.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.517 hours/ns, 7.607 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.79 | 129.79 | 129.79 | 0.0 | 98.73 Neigh | 1.2243 | 1.2243 | 1.2243 | 0.0 | 0.93 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28166 | 0.28166 | 0.28166 | 0.0 | 0.21 Other | | 0.06037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55297e+06 ave 2.55297e+06 max 2.55297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552972 Ave neighs/atom = 638.243 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.110940489994, Press = 1.54014867663818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7115.3477 -7115.3477 -7267.2768 -7267.2768 293.91722 293.91722 175409.31 175409.31 -54.599928 -54.599928 8000 -7116.8144 -7116.8144 -7270.0153 -7270.0153 296.37738 296.37738 175117.04 175117.04 186.0013 186.0013 Loop time of 135.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.657 hours/ns, 7.376 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.81 | 133.81 | 133.81 | 0.0 | 98.70 Neigh | 1.2255 | 1.2255 | 1.2255 | 0.0 | 0.90 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34086 | 0.34086 | 0.34086 | 0.0 | 0.25 Other | | 0.06344 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55347e+06 ave 2.55347e+06 max 2.55347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553468 Ave neighs/atom = 638.367 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.624376027516, Press = 0.125080853585597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7116.8144 -7116.8144 -7270.0153 -7270.0153 296.37738 296.37738 175117.04 175117.04 186.0013 186.0013 9000 -7118.157 -7118.157 -7268.0762 -7268.0762 290.02899 290.02899 175551.47 175551.47 -205.32235 -205.32235 Loop time of 137.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.179 hours/ns, 7.276 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.38 | 135.38 | 135.38 | 0.0 | 98.50 Neigh | 1.4557 | 1.4557 | 1.4557 | 0.0 | 1.06 Comm | 0.24884 | 0.24884 | 0.24884 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33175 | 0.33175 | 0.33175 | 0.0 | 0.24 Other | | 0.02312 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54914e+06 ave 2.54914e+06 max 2.54914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549144 Ave neighs/atom = 637.286 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.652117814656, Press = -3.05714627596203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7118.157 -7118.157 -7268.0762 -7268.0762 290.02899 290.02899 175551.47 175551.47 -205.32235 -205.32235 10000 -7120.9575 -7120.9575 -7273.0368 -7273.0368 294.20769 294.20769 175353.73 175353.73 -92.478855 -92.478855 Loop time of 137.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.144 hours/ns, 7.282 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.03 | 135.03 | 135.03 | 0.0 | 98.34 Neigh | 1.5314 | 1.5314 | 1.5314 | 0.0 | 1.12 Comm | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.10 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.59158 | 0.59158 | 0.59158 | 0.0 | 0.43 Other | | 0.02331 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55355e+06 ave 2.55355e+06 max 2.55355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553552 Ave neighs/atom = 638.388 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.520864876766, Press = 2.67793120496447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7120.9575 -7120.9575 -7273.0368 -7273.0368 294.20769 294.20769 175353.73 175353.73 -92.478855 -92.478855 11000 -7114.7673 -7114.7673 -7265.2331 -7265.2331 291.08625 291.08625 175133.01 175133.01 238.22197 238.22197 Loop time of 129.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.930 hours/ns, 7.731 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.48 | 127.48 | 127.48 | 0.0 | 98.55 Neigh | 1.3889 | 1.3889 | 1.3889 | 0.0 | 1.07 Comm | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28061 | 0.28061 | 0.28061 | 0.0 | 0.22 Other | | 0.03308 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55476e+06 ave 2.55476e+06 max 2.55476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554760 Ave neighs/atom = 638.69 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.140422932166, Press = -0.596526525831009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7114.7673 -7114.7673 -7265.2331 -7265.2331 291.08625 291.08625 175133.01 175133.01 238.22197 238.22197 12000 -7113.4471 -7113.4471 -7264.7918 -7264.7918 292.78654 292.78654 175479.09 175479.09 -73.230998 -73.230998 Loop time of 111.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.019 hours/ns, 8.955 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.29 | 110.29 | 110.29 | 0.0 | 98.76 Neigh | 0.95599 | 0.95599 | 0.95599 | 0.0 | 0.86 Comm | 0.088096 | 0.088096 | 0.088096 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27334 | 0.27334 | 0.27334 | 0.0 | 0.24 Other | | 0.06484 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5522e+06 ave 2.5522e+06 max 2.5522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552202 Ave neighs/atom = 638.051 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.117241210143, Press = -0.397505907162815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7113.4471 -7113.4471 -7264.7918 -7264.7918 292.78654 292.78654 175479.09 175479.09 -73.230998 -73.230998 13000 -7118.9972 -7118.9972 -7269.5453 -7269.5453 291.24543 291.24543 175268.08 175268.08 32.662575 32.662575 Loop time of 119.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.220 hours/ns, 8.362 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.91 | 117.91 | 117.91 | 0.0 | 98.60 Neigh | 1.165 | 1.165 | 1.165 | 0.0 | 0.97 Comm | 0.22858 | 0.22858 | 0.22858 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26035 | 0.26035 | 0.26035 | 0.0 | 0.22 Other | | 0.0233 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55484e+06 ave 2.55484e+06 max 2.55484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554836 Ave neighs/atom = 638.709 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.179787529995, Press = 0.390756686548074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7118.9972 -7118.9972 -7269.5453 -7269.5453 291.24543 291.24543 175268.08 175268.08 32.662575 32.662575 14000 -7116.7659 -7116.7659 -7265.1269 -7265.1269 287.01438 287.01438 175304.07 175304.07 54.24156 54.24156 Loop time of 124.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.617 hours/ns, 8.024 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.05 | 123.05 | 123.05 | 0.0 | 98.74 Neigh | 1.111 | 1.111 | 1.111 | 0.0 | 0.89 Comm | 0.13734 | 0.13734 | 0.13734 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29909 | 0.29909 | 0.29909 | 0.0 | 0.24 Other | | 0.0231 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55178e+06 ave 2.55178e+06 max 2.55178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551784 Ave neighs/atom = 637.946 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.152941753944, Press = -0.357857994878412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7116.7659 -7116.7659 -7265.1269 -7265.1269 287.01438 287.01438 175304.07 175304.07 54.24156 54.24156 15000 -7117.9046 -7117.9046 -7267.3174 -7267.3174 289.04926 289.04926 175577.72 175577.72 -218.2945 -218.2945 Loop time of 122.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.980 hours/ns, 8.175 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.62 | 120.62 | 120.62 | 0.0 | 98.61 Neigh | 1.121 | 1.121 | 1.121 | 0.0 | 0.92 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35997 | 0.35997 | 0.35997 | 0.0 | 0.29 Other | | 0.07605 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54995e+06 ave 2.54995e+06 max 2.54995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549950 Ave neighs/atom = 637.487 Neighbor list builds = 7 Dangerous builds = 0 if "${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 175329.932412716 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0