# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.070152866840363*${_u_distance} variable latticeconst_converted equal 6.070152866840363*1 lattice fcc ${latticeconst_converted} lattice fcc 6.07015286684036 Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00047493 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 223665.440515879 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 223665.440515879/(1*1*${_u_distance}) variable V0_metal equal 223665.440515879/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 223665.440515879*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 223665.440515879 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5961 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 -6770.8841 -6770.8841 -6922.4167 -6922.4167 293.15 293.15 223665.44 223665.44 723.64686 723.64686 1000 -6601.5535 -6601.5535 -6753.5391 -6753.5391 294.02631 294.02631 229301.15 229301.15 -269.67678 -269.67678 Loop time of 127.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.342 hours/ns, 7.860 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 | 125.63 | 125.63 | 125.63 | 0.0 | 98.74 Neigh | 1.0616 | 1.0616 | 1.0616 | 0.0 | 0.83 Comm | 0.2268 | 0.2268 | 0.2268 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.27437 | 0.27437 | 0.27437 | 0.0 | 0.22 Other | | 0.04323 | | | 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: 2.55305e+06 ave 2.55305e+06 max 2.55305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553050 Ave neighs/atom = 638.263 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6601.5535 -6601.5535 -6753.5391 -6753.5391 294.02631 294.02631 229301.15 229301.15 -269.67678 -269.67678 2000 -6609.2513 -6609.2513 -6763.9159 -6763.9159 299.2092 299.2092 228409.57 228409.57 68.716081 68.716081 Loop time of 143.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.817 hours/ns, 6.976 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.5 | 141.5 | 141.5 | 0.0 | 98.71 Neigh | 1.1752 | 1.1752 | 1.1752 | 0.0 | 0.82 Comm | 0.28794 | 0.28794 | 0.28794 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33591 | 0.33591 | 0.33591 | 0.0 | 0.23 Other | | 0.04338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54871e+06 ave 2.54871e+06 max 2.54871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548710 Ave neighs/atom = 637.178 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6609.2513 -6609.2513 -6763.9159 -6763.9159 299.2092 299.2092 228409.57 228409.57 68.716081 68.716081 3000 -6616.8036 -6616.8036 -6772.3197 -6772.3197 300.85661 300.85661 228606.34 228606.34 -109.71011 -109.71011 Loop time of 141.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.338 hours/ns, 7.061 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.7 | 139.7 | 139.7 | 0.0 | 98.65 Neigh | 1.2423 | 1.2423 | 1.2423 | 0.0 | 0.88 Comm | 0.22764 | 0.22764 | 0.22764 | 0.0 | 0.16 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38138 | 0.38138 | 0.38138 | 0.0 | 0.27 Other | | 0.06372 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54782e+06 ave 2.54782e+06 max 2.54782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547816 Ave neighs/atom = 636.954 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6616.8036 -6616.8036 -6772.3197 -6772.3197 300.85661 300.85661 228606.34 228606.34 -109.71011 -109.71011 4000 -6622.5179 -6622.5179 -6768.9688 -6768.9688 283.31915 283.31915 228116.16 228116.16 126.53596 126.53596 Loop time of 133.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.138 hours/ns, 7.480 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.23 | 132.23 | 132.23 | 0.0 | 98.90 Neigh | 0.78743 | 0.78743 | 0.78743 | 0.0 | 0.59 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.41691 | 0.41691 | 0.41691 | 0.0 | 0.31 Other | | 0.1135 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55398e+06 ave 2.55398e+06 max 2.55398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553980 Ave neighs/atom = 638.495 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6622.5179 -6622.5179 -6768.9688 -6768.9688 283.31915 283.31915 228116.16 228116.16 126.53596 126.53596 5000 -6610.9135 -6610.9135 -6763.0766 -6763.0766 294.36985 294.36985 228724.6 228724.6 -82.652946 -82.652946 Loop time of 131.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.659 hours/ns, 7.577 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.58 | 130.58 | 130.58 | 0.0 | 98.95 Neigh | 0.86925 | 0.86925 | 0.86925 | 0.0 | 0.66 Comm | 0.17267 | 0.17267 | 0.17267 | 0.0 | 0.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3067 | 0.3067 | 0.3067 | 0.0 | 0.23 Other | | 0.04355 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54624e+06 ave 2.54624e+06 max 2.54624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546236 Ave neighs/atom = 636.559 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.589133859426, Press = -112.162220844336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6610.9135 -6610.9135 -6763.0766 -6763.0766 294.36985 294.36985 228724.6 228724.6 -82.652946 -82.652946 6000 -6618.5926 -6618.5926 -6766.318 -6766.318 285.78481 285.78481 228141.37 228141.37 146.39937 146.39937 Loop time of 147.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.019 hours/ns, 6.772 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.03 | 146.03 | 146.03 | 0.0 | 98.89 Neigh | 0.95021 | 0.95021 | 0.95021 | 0.0 | 0.64 Comm | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46888 | 0.46888 | 0.46888 | 0.0 | 0.32 Other | | 0.06355 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55411e+06 ave 2.55411e+06 max 2.55411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554108 Ave neighs/atom = 638.527 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.606073895046, Press = 3.29221694848277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6618.5926 -6618.5926 -6766.318 -6766.318 285.78481 285.78481 228141.37 228141.37 146.39937 146.39937 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 Loop time of 149.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.661 hours/ns, 6.668 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.3 | 148.3 | 148.3 | 0.0 | 98.88 Neigh | 0.95583 | 0.95583 | 0.95583 | 0.0 | 0.64 Comm | 0.21758 | 0.21758 | 0.21758 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44173 | 0.44173 | 0.44173 | 0.0 | 0.29 Other | | 0.06392 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54668e+06 ave 2.54668e+06 max 2.54668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546680 Ave neighs/atom = 636.67 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.296237173009, Press = -9.36518613750158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 Loop time of 150.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.712 hours/ns, 6.659 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.07 | 148.07 | 148.07 | 0.0 | 98.61 Neigh | 1.2784 | 1.2784 | 1.2784 | 0.0 | 0.85 Comm | 0.27053 | 0.27053 | 0.27053 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49927 | 0.49927 | 0.49927 | 0.0 | 0.33 Other | | 0.04366 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55548e+06 ave 2.55548e+06 max 2.55548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555484 Ave neighs/atom = 638.871 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.326078887065, Press = 1.84259699485791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 Loop time of 149.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.472 hours/ns, 6.698 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.48 | 147.48 | 147.48 | 0.0 | 98.78 Neigh | 1.1372 | 1.1372 | 1.1372 | 0.0 | 0.76 Comm | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.11 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40681 | 0.40681 | 0.40681 | 0.0 | 0.27 Other | | 0.1036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54578e+06 ave 2.54578e+06 max 2.54578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545776 Ave neighs/atom = 636.444 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.573032974413, Press = -3.12680283016353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 Loop time of 141.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.350 hours/ns, 7.059 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.16 | 140.16 | 140.16 | 0.0 | 98.94 Neigh | 0.95347 | 0.95347 | 0.95347 | 0.0 | 0.67 Comm | 0.20601 | 0.20601 | 0.20601 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28079 | 0.28079 | 0.28079 | 0.0 | 0.20 Other | | 0.06357 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55259e+06 ave 2.55259e+06 max 2.55259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552592 Ave neighs/atom = 638.148 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.541083369205, Press = 0.136966122636466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 Loop time of 146.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.580 hours/ns, 6.845 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.34 | 144.34 | 144.34 | 0.0 | 98.80 Neigh | 1.0349 | 1.0349 | 1.0349 | 0.0 | 0.71 Comm | 0.20949 | 0.20949 | 0.20949 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46047 | 0.46047 | 0.46047 | 0.0 | 0.32 Other | | 0.04378 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54763e+06 ave 2.54763e+06 max 2.54763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547634 Ave neighs/atom = 636.909 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.46110761208, Press = -1.77019107236536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 12000 -6611.8724 -6611.8724 -6764.6739 -6764.6739 295.60501 295.60501 228525.81 228525.81 -3.0542502 -3.0542502 Loop time of 156.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.551 ns/day, 43.573 hours/ns, 6.375 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.26 | 155.26 | 155.26 | 0.0 | 98.98 Neigh | 0.9165 | 0.9165 | 0.9165 | 0.0 | 0.58 Comm | 0.2079 | 0.2079 | 0.2079 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43227 | 0.43227 | 0.43227 | 0.0 | 0.28 Other | | 0.04381 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54887e+06 ave 2.54887e+06 max 2.54887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548866 Ave neighs/atom = 637.216 Neighbor list builds = 5 Dangerous builds = 0 if "${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 228486.680944393 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0