# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3040000051260003*${_u_distance} variable latticeconst_converted equal 3.3040000051260003*1 lattice bcc ${latticeconst_converted} lattice bcc 3.304000005126 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000223875 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36067.8386318726 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*1*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8386318726*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8386318726 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36067.839 36067.839 1937.1004 1937.1004 1000 -16068.844 -16068.844 -16131.158 -16131.158 241.15923 241.15923 36198.332 36198.332 -2836.3251 -2836.3251 Loop time of 6.02717 on 1 procs for 1000 steps with 2000 atoms Performance: 14.335 ns/day, 1.674 hours/ns, 165.915 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 | 5.7381 | 5.7381 | 5.7381 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044022 | 0.044022 | 0.044022 | 0.0 | 0.73 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20437 | 0.20437 | 0.20437 | 0.0 | 3.39 Other | | 0.04068 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 176000 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16068.844 -16068.844 -16131.158 -16131.158 241.15923 241.15923 36198.332 36198.332 -2836.3251 -2836.3251 2000 -16065.998 -16065.998 -16138.859 -16138.859 281.97754 281.97754 36130.263 36130.263 960.79907 960.79907 Loop time of 6.29069 on 1 procs for 1000 steps with 2000 atoms Performance: 13.735 ns/day, 1.747 hours/ns, 158.965 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0927 | 6.0927 | 6.0927 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084055 | 0.084055 | 0.084055 | 0.0 | 1.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 1.64 Other | | 0.01068 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175054 ave 175054 max 175054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175054 Ave neighs/atom = 87.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16065.998 -16065.998 -16138.859 -16138.859 281.97754 281.97754 36130.263 36130.263 960.79907 960.79907 3000 -16069.917 -16069.917 -16134.488 -16134.488 249.89853 249.89853 36130.668 36130.668 712.27207 712.27207 Loop time of 6.35405 on 1 procs for 1000 steps with 2000 atoms Performance: 13.598 ns/day, 1.765 hours/ns, 157.380 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1556 | 6.1556 | 6.1556 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04451 | 0.04451 | 0.04451 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14311 | 0.14311 | 0.14311 | 0.0 | 2.25 Other | | 0.01077 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176420 ave 176420 max 176420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176420 Ave neighs/atom = 88.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16069.917 -16069.917 -16134.488 -16134.488 249.89853 249.89853 36130.668 36130.668 712.27207 712.27207 4000 -16067.322 -16067.322 -16136.252 -16136.252 266.76518 266.76518 36182.589 36182.589 -1987.2248 -1987.2248 Loop time of 6.25888 on 1 procs for 1000 steps with 2000 atoms Performance: 13.804 ns/day, 1.739 hours/ns, 159.773 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0781 | 6.0781 | 6.0781 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14424 | 0.14424 | 0.14424 | 0.0 | 2.30 Other | | 0.01255 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175958 ave 175958 max 175958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175958 Ave neighs/atom = 87.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16067.322 -16067.322 -16136.252 -16136.252 266.76518 266.76518 36182.589 36182.589 -1987.2248 -1987.2248 5000 -16069.861 -16069.861 -16135.937 -16135.937 255.71889 255.71889 36170.14 36170.14 -1285.9142 -1285.9142 Loop time of 6.36262 on 1 procs for 1000 steps with 2000 atoms Performance: 13.579 ns/day, 1.767 hours/ns, 157.168 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0721 | 6.0721 | 6.0721 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047756 | 0.047756 | 0.047756 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22818 | 0.22818 | 0.22818 | 0.0 | 3.59 Other | | 0.01451 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175354 ave 175354 max 175354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175354 Ave neighs/atom = 87.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.072598708178, Press = 354.486736126154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16069.861 -16069.861 -16135.937 -16135.937 255.71889 255.71889 36170.14 36170.14 -1285.9142 -1285.9142 6000 -16070.181 -16070.181 -16140.724 -16140.724 273.00781 273.00781 36108.886 36108.886 1876.4737 1876.4737 Loop time of 6.25961 on 1 procs for 1000 steps with 2000 atoms Performance: 13.803 ns/day, 1.739 hours/ns, 159.754 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0739 | 6.0739 | 6.0739 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064758 | 0.064758 | 0.064758 | 0.0 | 1.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11016 | 0.11016 | 0.11016 | 0.0 | 1.76 Other | | 0.01073 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175498 ave 175498 max 175498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175498 Ave neighs/atom = 87.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.522800633388, Press = -9.74575445499917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16070.181 -16070.181 -16140.724 -16140.724 273.00781 273.00781 36108.886 36108.886 1876.4737 1876.4737 7000 -16068.496 -16068.496 -16138.864 -16138.864 272.33168 272.33168 36169.917 36169.917 -1190.8162 -1190.8162 Loop time of 6.29016 on 1 procs for 1000 steps with 2000 atoms Performance: 13.736 ns/day, 1.747 hours/ns, 158.978 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0322 | 6.0322 | 6.0322 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20315 | 0.20315 | 0.20315 | 0.0 | 3.23 Other | | 0.03082 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176502 ave 176502 max 176502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176502 Ave neighs/atom = 88.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934686968692, Press = -17.2206316897162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16068.496 -16068.496 -16138.864 -16138.864 272.33168 272.33168 36169.917 36169.917 -1190.8162 -1190.8162 8000 -16068.632 -16068.632 -16131.721 -16131.721 244.16121 244.16121 36163.163 36163.163 -875.54523 -875.54523 Loop time of 6.31652 on 1 procs for 1000 steps with 2000 atoms Performance: 13.678 ns/day, 1.755 hours/ns, 158.315 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9968 | 5.9968 | 5.9968 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2544 | 0.2544 | 0.2544 | 0.0 | 4.03 Other | | 0.03096 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175626 ave 175626 max 175626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175626 Ave neighs/atom = 87.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.705463637815, Press = 6.10590618122407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16068.632 -16068.632 -16131.721 -16131.721 244.16121 244.16121 36163.163 36163.163 -875.54523 -875.54523 9000 -16069.453 -16069.453 -16132.56 -16132.56 244.22723 244.22723 36105.646 36105.646 2081.6306 2081.6306 Loop time of 6.35483 on 1 procs for 1000 steps with 2000 atoms Performance: 13.596 ns/day, 1.765 hours/ns, 157.361 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1535 | 6.1535 | 6.1535 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13442 | 0.13442 | 0.13442 | 0.0 | 2.12 Other | | 0.0111 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175640 ave 175640 max 175640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175640 Ave neighs/atom = 87.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.280136151373, Press = -0.517546481711909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16069.453 -16069.453 -16132.56 -16132.56 244.22723 244.22723 36105.646 36105.646 2081.6306 2081.6306 10000 -16070.976 -16070.976 -16136.646 -16136.646 254.15025 254.15025 36165.647 36165.647 -1102.9804 -1102.9804 Loop time of 6.33296 on 1 procs for 1000 steps with 2000 atoms Performance: 13.643 ns/day, 1.759 hours/ns, 157.904 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1337 | 6.1337 | 6.1337 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 2.57 Other | | 0.01083 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176570 ave 176570 max 176570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176570 Ave neighs/atom = 88.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.296445139673, Press = -10.1614243730566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16070.976 -16070.976 -16136.646 -16136.646 254.15025 254.15025 36165.647 36165.647 -1102.9804 -1102.9804 11000 -16067.32 -16067.32 -16135.543 -16135.543 264.03276 264.03276 36168.193 36168.193 -1069.6444 -1069.6444 Loop time of 6.33647 on 1 procs for 1000 steps with 2000 atoms Performance: 13.635 ns/day, 1.760 hours/ns, 157.817 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0601 | 6.0601 | 6.0601 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064103 | 0.064103 | 0.064103 | 0.0 | 1.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19135 | 0.19135 | 0.19135 | 0.0 | 3.02 Other | | 0.02094 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175720 ave 175720 max 175720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175720 Ave neighs/atom = 87.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 36145.2547554943 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0