# 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 ${latticeconst_converted} lattice fcc 6.07015286684036 Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0290201 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 kim_interactions Sr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004 pair_coeff * * Sr #=== END kim_interactions ==================================== 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 127.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.390 hours/ns, 7.849 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.92 | 125.92 | 125.92 | 0.0 | 98.84 Neigh | 0.93567 | 0.93567 | 0.93567 | 0.0 | 0.73 Comm | 0.21851 | 0.21851 | 0.21851 | 0.0 | 0.17 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.2955 | 0.2955 | 0.2955 | 0.0 | 0.23 Other | | 0.03076 | | | 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: 2.55305e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6601.5535 -6601.5535 -6753.5391 -6753.5391 294.02631 294.02631 229301.15 229301.15 -269.67678 -269.67678 2000 -6609.2513 -6609.2513 -6763.9159 -6763.9159 299.2092 299.2092 228409.57 228409.57 68.716081 68.716081 Loop time of 131.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.430 hours/ns, 7.625 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.64 | 129.64 | 129.64 | 0.0 | 98.85 Neigh | 0.79139 | 0.79139 | 0.79139 | 0.0 | 0.60 Comm | 0.21621 | 0.21621 | 0.21621 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.45465 | 0.45465 | 0.45465 | 0.0 | 0.35 Other | | 0.04528 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54871e+06 ave 2.54871e+06 max 2.54871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548710 Ave neighs/atom = 637.178 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6609.2513 -6609.2513 -6763.9159 -6763.9159 299.2092 299.2092 228409.57 228409.57 68.716081 68.716081 3000 -6616.8036 -6616.8036 -6772.3197 -6772.3197 300.85661 300.85661 228606.34 228606.34 -109.71011 -109.71011 Loop time of 122.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.934 hours/ns, 8.186 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.68 | 120.68 | 120.68 | 0.0 | 98.79 Neigh | 0.96899 | 0.96899 | 0.96899 | 0.0 | 0.79 Comm | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.13 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.30464 | 0.30464 | 0.30464 | 0.0 | 0.25 Other | | 0.04452 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54782e+06 ave 2.54782e+06 max 2.54782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547816 Ave neighs/atom = 636.954 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6616.8036 -6616.8036 -6772.3197 -6772.3197 300.85661 300.85661 228606.34 228606.34 -109.71011 -109.71011 4000 -6622.5179 -6622.5179 -6768.9688 -6768.9688 283.31915 283.31915 228116.16 228116.16 126.53596 126.53596 Loop time of 123.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.276 hours/ns, 8.104 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.83 | 121.83 | 121.83 | 0.0 | 98.73 Neigh | 0.95068 | 0.95068 | 0.95068 | 0.0 | 0.77 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.16 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.38603 | 0.38603 | 0.38603 | 0.0 | 0.31 Other | | 0.03078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55398e+06 ave 2.55398e+06 max 2.55398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553980 Ave neighs/atom = 638.495 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6622.5179 -6622.5179 -6768.9688 -6768.9688 283.31915 283.31915 228116.16 228116.16 126.53596 126.53596 5000 -6610.9135 -6610.9135 -6763.0766 -6763.0766 294.36985 294.36985 228724.6 228724.6 -82.652946 -82.652946 Loop time of 119.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.118 hours/ns, 8.388 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.95 | 117.95 | 117.95 | 0.0 | 98.93 Neigh | 0.77674 | 0.77674 | 0.77674 | 0.0 | 0.65 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.12 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.33039 | 0.33039 | 0.33039 | 0.0 | 0.28 Other | | 0.03031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54624e+06 ave 2.54624e+06 max 2.54624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546236 Ave neighs/atom = 636.559 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.589133859426, Press = -112.162220844336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6610.9135 -6610.9135 -6763.0766 -6763.0766 294.36985 294.36985 228724.6 228724.6 -82.652946 -82.652946 6000 -6618.5926 -6618.5926 -6766.318 -6766.318 285.78481 285.78481 228141.37 228141.37 146.39937 146.39937 Loop time of 131.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.554 hours/ns, 7.599 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.11 | 130.11 | 130.11 | 0.0 | 98.88 Neigh | 0.98087 | 0.98087 | 0.98087 | 0.0 | 0.75 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.30432 | 0.30432 | 0.30432 | 0.0 | 0.23 Other | | 0.05669 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55411e+06 ave 2.55411e+06 max 2.55411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554108 Ave neighs/atom = 638.527 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.606073895046, Press = 3.29221694848277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6618.5926 -6618.5926 -6766.318 -6766.318 285.78481 285.78481 228141.37 228141.37 146.39937 146.39937 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 Loop time of 167.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.517 ns/day, 46.424 hours/ns, 5.983 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.16 | 165.16 | 165.16 | 0.0 | 98.82 Neigh | 1.1545 | 1.1545 | 1.1545 | 0.0 | 0.69 Comm | 0.30617 | 0.30617 | 0.30617 | 0.0 | 0.18 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.44143 | 0.44143 | 0.44143 | 0.0 | 0.26 Other | | 0.06162 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54668e+06 ave 2.54668e+06 max 2.54668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546680 Ave neighs/atom = 636.67 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.296237173009, Press = -9.36518613750158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 Loop time of 137.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.080 hours/ns, 7.295 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.4 | 135.4 | 135.4 | 0.0 | 98.77 Neigh | 1.0216 | 1.0216 | 1.0216 | 0.0 | 0.75 Comm | 0.19816 | 0.19816 | 0.19816 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3903 | 0.3903 | 0.3903 | 0.0 | 0.28 Other | | 0.07479 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55548e+06 ave 2.55548e+06 max 2.55548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555484 Ave neighs/atom = 638.871 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.326078887065, Press = 1.84259699485791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 Loop time of 120.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.490 hours/ns, 8.294 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.21 | 119.21 | 119.21 | 0.0 | 98.88 Neigh | 0.78031 | 0.78031 | 0.78031 | 0.0 | 0.65 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33193 | 0.33193 | 0.33193 | 0.0 | 0.28 Other | | 0.06966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54578e+06 ave 2.54578e+06 max 2.54578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545776 Ave neighs/atom = 636.444 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.573032974413, Press = -3.12680283016353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 Loop time of 119.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.216 hours/ns, 8.363 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.26 | 118.26 | 118.26 | 0.0 | 98.90 Neigh | 0.8291 | 0.8291 | 0.8291 | 0.0 | 0.69 Comm | 0.13906 | 0.13906 | 0.13906 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30844 | 0.30844 | 0.30844 | 0.0 | 0.26 Other | | 0.04387 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55259e+06 ave 2.55259e+06 max 2.55259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552592 Ave neighs/atom = 638.148 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.541083369205, Press = 0.136966122636466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 Loop time of 119.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.212 hours/ns, 8.364 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.1 | 118.1 | 118.1 | 0.0 | 98.78 Neigh | 0.94168 | 0.94168 | 0.94168 | 0.0 | 0.79 Comm | 0.1746 | 0.1746 | 0.1746 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28729 | 0.28729 | 0.28729 | 0.0 | 0.24 Other | | 0.06042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54763e+06 ave 2.54763e+06 max 2.54763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547634 Ave neighs/atom = 636.909 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.46110761208, Press = -1.77019107236536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 12000 -6611.8724 -6611.8724 -6764.6739 -6764.6739 295.60501 295.60501 228525.81 228525.81 -3.0542502 -3.0542502 Loop time of 120.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.454 hours/ns, 8.303 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.17 | 119.17 | 119.17 | 0.0 | 98.95 Neigh | 0.68883 | 0.68883 | 0.68883 | 0.0 | 0.57 Comm | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33401 | 0.33401 | 0.33401 | 0.0 | 0.28 Other | | 0.04875 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54887e+06 ave 2.54887e+06 max 2.54887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548866 Ave neighs/atom = 637.216 Neighbor list builds = 5 Dangerous builds = 0 if "${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