# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.153700065612796*${_u_distance} variable latticeconst_converted equal 4.153700065612796*1 lattice fcc ${latticeconst_converted} lattice fcc 4.1537000656128 Lattice spacing in x,y,z = 4.1537001 4.1537001 4.1537001 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.537001 41.537001 41.537001) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 pair_coeff * * Au #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 71664.71863725 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(1*1*${_u_distance}) variable V0_metal equal 71664.71863725/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 71664.71863725*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 71664.71863725 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11980.752 -11980.752 -12132.284 -12132.284 293.15 293.15 71664.719 71664.719 2258.4285 2258.4285 1000 -11806.678 -11806.678 -11967.019 -11967.019 310.19099 310.19099 72957.389 72957.389 1092.6618 1092.6618 Loop time of 15.4045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.916 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052901 | 0.052901 | 0.052901 | 0.0 | 0.34 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.1837 | 0.1837 | 0.1837 | 0.0 | 1.19 Other | | 0.02069 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11806.678 -11806.678 -11967.019 -11967.019 310.19099 310.19099 72957.389 72957.389 1092.6618 1092.6618 2000 -11824.826 -11824.826 -11974.605 -11974.605 289.75726 289.75726 72917.71 72917.71 786.09545 786.09545 Loop time of 17.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.547 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.417 | 17.417 | 17.417 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059384 | 0.059384 | 0.059384 | 0.0 | 0.34 Output | 7.98e-05 | 7.98e-05 | 7.98e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.90 Other | | 0.04971 | | | 0.28 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569180.0 ave 569180 max 569180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569180 Ave neighs/atom = 142.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11824.826 -11824.826 -11974.605 -11974.605 289.75726 289.75726 72917.71 72917.71 786.09545 786.09545 3000 -11826.576 -11826.576 -11974.254 -11974.254 285.69335 285.69335 72947.878 72947.878 84.961598 84.961598 Loop time of 26.6537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.242 ns/day, 7.404 hours/ns, 37.518 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.287 | 26.287 | 26.287 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094564 | 0.094564 | 0.094564 | 0.0 | 0.35 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.23053 | 0.23053 | 0.23053 | 0.0 | 0.86 Other | | 0.0412 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568118.0 ave 568118 max 568118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568118 Ave neighs/atom = 142.02950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11826.576 -11826.576 -11974.254 -11974.254 285.69335 285.69335 72947.878 72947.878 84.961598 84.961598 4000 -11823.921 -11823.921 -11975.5 -11975.5 293.23993 293.23993 72991.033 72991.033 -790.2801 -790.2801 Loop time of 20.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.739 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.77 | 19.77 | 19.77 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054574 | 0.054574 | 0.054574 | 0.0 | 0.27 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.25947 | 0.25947 | 0.25947 | 0.0 | 1.29 Other | | 0.02084 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568158.0 ave 568158 max 568158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568158 Ave neighs/atom = 142.03950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11823.921 -11823.921 -11975.5 -11975.5 293.23993 293.23993 72991.033 72991.033 -790.2801 -790.2801 5000 -11820.852 -11820.852 -11974.979 -11974.979 298.169 298.169 72943.141 72943.141 211.40024 211.40024 Loop time of 19.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.341 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.788 | 18.788 | 18.788 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053091 | 0.053091 | 0.053091 | 0.0 | 0.28 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22371 | 0.22371 | 0.22371 | 0.0 | 1.17 Other | | 0.04056 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567490.0 ave 567490 max 567490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567490 Ave neighs/atom = 141.87250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.974237700485, Press = -289.505834713123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11820.852 -11820.852 -11974.979 -11974.979 298.169 298.169 72943.141 72943.141 211.40024 211.40024 6000 -11828.012 -11828.012 -11976.338 -11976.338 286.94744 286.94744 72955.598 72955.598 -283.79107 -283.79107 Loop time of 19.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.308 hours/ns, 52.333 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.857 | 18.857 | 18.857 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054525 | 0.054525 | 0.054525 | 0.0 | 0.29 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17509 | 0.17509 | 0.17509 | 0.0 | 0.92 Other | | 0.0221 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568006.0 ave 568006 max 568006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568006 Ave neighs/atom = 142.00150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5014071069, Press = -5.33126485338499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11828.012 -11828.012 -11976.338 -11976.338 286.94744 286.94744 72955.598 72955.598 -283.79107 -283.79107 7000 -11821.287 -11821.287 -11975.257 -11975.257 297.86463 297.86463 72895.685 72895.685 1089.5611 1089.5611 Loop time of 19.6654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.463 hours/ns, 50.851 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.293 | 19.293 | 19.293 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 0.28 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2757 | 0.2757 | 0.2757 | 0.0 | 1.40 Other | | 0.04081 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567386.0 ave 567386 max 567386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567386 Ave neighs/atom = 141.84650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.081597688926, Press = -23.5846680180955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11821.287 -11821.287 -11975.257 -11975.257 297.86463 297.86463 72895.685 72895.685 1089.5611 1089.5611 8000 -11823.944 -11823.944 -11975.07 -11975.07 292.36497 292.36497 72891.116 72891.116 1145.5333 1145.5333 Loop time of 20.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.923 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.718 | 19.718 | 19.718 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074753 | 0.074753 | 0.074753 | 0.0 | 0.37 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.21508 | 0.21508 | 0.21508 | 0.0 | 1.07 Other | | 0.02286 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568102.0 ave 568102 max 568102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568102 Ave neighs/atom = 142.02550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243709111107, Press = -17.1075720102172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11823.944 -11823.944 -11975.07 -11975.07 292.36497 292.36497 72891.116 72891.116 1145.5333 1145.5333 9000 -11826.595 -11826.595 -11974.971 -11974.971 287.04345 287.04345 72943.499 72943.499 153.88476 153.88476 Loop time of 20.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.189 ns/day, 5.729 hours/ns, 48.483 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.332 | 20.332 | 20.332 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075889 | 0.075889 | 0.075889 | 0.0 | 0.37 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.19566 | 0.19566 | 0.19566 | 0.0 | 0.95 Other | | 0.02187 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568218.0 ave 568218 max 568218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568218 Ave neighs/atom = 142.05450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205911736238, Press = 0.612415232839844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11826.595 -11826.595 -11974.971 -11974.971 287.04345 287.04345 72943.499 72943.499 153.88476 153.88476 10000 -11820.781 -11820.781 -11975.487 -11975.487 299.28914 299.28914 72997.971 72997.971 -883.4389 -883.4389 Loop time of 19.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.112 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097426 | 0.097426 | 0.097426 | 0.0 | 0.49 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21878 | 0.21878 | 0.21878 | 0.0 | 1.10 Other | | 0.02184 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567686.0 ave 567686 max 567686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567686 Ave neighs/atom = 141.92150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317578172324, Press = -2.26213880361788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11820.781 -11820.781 -11975.487 -11975.487 299.28914 299.28914 72997.971 72997.971 -883.4389 -883.4389 11000 -11826.079 -11826.079 -11977.527 -11977.527 292.98642 292.98642 72992.343 72992.343 -1166.6278 -1166.6278 Loop time of 20.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.111 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.025 | 20.025 | 20.025 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.57 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.97 Other | | 0.02254 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567424.0 ave 567424 max 567424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567424 Ave neighs/atom = 141.85600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.287379432799, Press = -4.70794325537684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11826.079 -11826.079 -11977.527 -11977.527 292.98642 292.98642 72992.343 72992.343 -1166.6278 -1166.6278 12000 -11820.399 -11820.399 -11973.403 -11973.403 295.99751 295.99751 72914.305 72914.305 1049.0127 1049.0127 Loop time of 19.4431 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.432 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073536 | 0.073536 | 0.073536 | 0.0 | 0.38 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.22839 | 0.22839 | 0.22839 | 0.0 | 1.17 Other | | 0.04156 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567612.0 ave 567612 max 567612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567612 Ave neighs/atom = 141.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278913075201, Press = -5.49588812893383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11820.399 -11820.399 -11973.403 -11973.403 295.99751 295.99751 72914.305 72914.305 1049.0127 1049.0127 13000 -11825.769 -11825.769 -11976.591 -11976.591 291.77571 291.77571 72923.097 72923.097 321.91679 321.91679 Loop time of 19.043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.513 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.769 | 18.769 | 18.769 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060053 | 0.060053 | 0.060053 | 0.0 | 0.32 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.19345 | 0.19345 | 0.19345 | 0.0 | 1.02 Other | | 0.0207 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568014.0 ave 568014 max 568014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568014 Ave neighs/atom = 142.00350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.349655938327, Press = 0.444710017389696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11825.769 -11825.769 -11976.591 -11976.591 291.77571 291.77571 72923.097 72923.097 321.91679 321.91679 14000 -11825.66 -11825.66 -11977.209 -11977.209 293.18097 293.18097 72961.215 72961.215 -489.0661 -489.0661 Loop time of 19.6085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.998 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.248 | 19.248 | 19.248 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093543 | 0.093543 | 0.093543 | 0.0 | 0.48 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.24585 | 0.24585 | 0.24585 | 0.0 | 1.25 Other | | 0.02082 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567770.0 ave 567770 max 567770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567770 Ave neighs/atom = 141.94250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.446198212197, Press = -3.58157447946834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11825.66 -11825.66 -11977.209 -11977.209 293.18097 293.18097 72961.215 72961.215 -489.0661 -489.0661 15000 -11824.522 -11824.522 -11973.942 -11973.942 289.06262 289.06262 72882.606 72882.606 1476.0396 1476.0396 Loop time of 18.2396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.826 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093193 | 0.093193 | 0.093193 | 0.0 | 0.51 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21154 | 0.21154 | 0.21154 | 0.0 | 1.16 Other | | 0.02061 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567624.0 ave 567624 max 567624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567624 Ave neighs/atom = 141.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.506401321682, Press = -0.736203191442637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11824.522 -11824.522 -11973.942 -11973.942 289.06262 289.06262 72882.606 72882.606 1476.0396 1476.0396 16000 -11825.115 -11825.115 -11976.415 -11976.415 292.69905 292.69905 72900.115 72900.115 857.60255 857.60255 Loop time of 18.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.128 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.895 | 17.895 | 17.895 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053044 | 0.053044 | 0.053044 | 0.0 | 0.29 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.94 Other | | 0.0205 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568200.0 ave 568200 max 568200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568200 Ave neighs/atom = 142.05000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488301350124, Press = -0.777720202616716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11825.115 -11825.115 -11976.415 -11976.415 292.69905 292.69905 72900.115 72900.115 857.60255 857.60255 17000 -11821.111 -11821.111 -11973.608 -11973.608 295.01701 295.01701 72969.427 72969.427 -90.621059 -90.621059 Loop time of 19.0735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.429 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053349 | 0.053349 | 0.053349 | 0.0 | 0.28 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.90 Other | | 0.02057 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567908.0 ave 567908 max 567908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567908 Ave neighs/atom = 141.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.550179615871, Press = -0.262394096534989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11821.111 -11821.111 -11973.608 -11973.608 295.01701 295.01701 72969.427 72969.427 -90.621059 -90.621059 18000 -11818.153 -11818.153 -11972.354 -11972.354 298.31328 298.31328 73033.366 73033.366 -1087.7796 -1087.7796 Loop time of 17.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.231 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060053 | 0.060053 | 0.060053 | 0.0 | 0.34 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 1.02 Other | | 0.02177 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567650.0 ave 567650 max 567650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567650 Ave neighs/atom = 141.91250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511274696994, Press = 1.8577663319753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11818.153 -11818.153 -11972.354 -11972.354 298.31328 298.31328 73033.366 73033.366 -1087.7796 -1087.7796 19000 -11826.209 -11826.209 -11978.114 -11978.114 293.87045 293.87045 72952.868 72952.868 -455.83808 -455.83808 Loop time of 15.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 5.410 ns/day, 4.436 hours/ns, 62.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.722 | 15.722 | 15.722 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054145 | 0.054145 | 0.054145 | 0.0 | 0.34 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.17363 | 0.17363 | 0.17363 | 0.0 | 1.09 Other | | 0.02089 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567238.0 ave 567238 max 567238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567238 Ave neighs/atom = 141.80950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529155924015, Press = -1.53155182831747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11826.209 -11826.209 -11978.114 -11978.114 293.87045 293.87045 72952.868 72952.868 -455.83808 -455.83808 20000 -11827.082 -11827.082 -11976.171 -11976.171 288.42282 288.42282 72901.934 72901.934 824.78558 824.78558 Loop time of 15.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052749 | 0.052749 | 0.052749 | 0.0 | 0.34 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16952 | 0.16952 | 0.16952 | 0.0 | 1.10 Other | | 0.02038 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567526.0 ave 567526 max 567526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567526 Ave neighs/atom = 141.88150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428491264392, Press = 0.757342119280757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11827.082 -11827.082 -11976.171 -11976.171 288.42282 288.42282 72901.934 72901.934 824.78558 824.78558 21000 -11823.509 -11823.509 -11975.929 -11975.929 294.86687 294.86687 72935.194 72935.194 305.68526 305.68526 Loop time of 15.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 5.743 ns/day, 4.179 hours/ns, 66.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.806 | 14.806 | 14.806 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 0.34 Output | 8.41e-05 | 8.41e-05 | 8.41e-05 | 0.0 | 0.00 Modify | 0.16582 | 0.16582 | 0.16582 | 0.0 | 1.10 Other | | 0.01983 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567708.0 ave 567708 max 567708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567708 Ave neighs/atom = 141.92700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408289497693, Press = 0.41885887378308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11823.509 -11823.509 -11975.929 -11975.929 294.86687 294.86687 72935.194 72935.194 305.68526 305.68526 22000 -11822.779 -11822.779 -11975.244 -11975.244 294.95275 294.95275 72911.335 72911.335 774.19033 774.19033 Loop time of 15.1234 on 1 procs for 1000 steps with 4000 atoms Performance: 5.713 ns/day, 4.201 hours/ns, 66.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.885 | 14.885 | 14.885 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051474 | 0.051474 | 0.051474 | 0.0 | 0.34 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 1.10 Other | | 0.02001 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567560.0 ave 567560 max 567560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567560 Ave neighs/atom = 141.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.300693902734, Press = -1.21315230150578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11822.779 -11822.779 -11975.244 -11975.244 294.95275 294.95275 72911.335 72911.335 774.19033 774.19033 23000 -11825.187 -11825.187 -11976.825 -11976.825 293.35397 293.35397 72996.085 72996.085 -1059.0558 -1059.0558 Loop time of 15.0697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.733 ns/day, 4.186 hours/ns, 66.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.833 | 14.833 | 14.833 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051413 | 0.051413 | 0.051413 | 0.0 | 0.34 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 1.10 Other | | 0.01996 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567672.0 ave 567672 max 567672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567672 Ave neighs/atom = 141.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364314323314, Press = -0.869633275440376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11825.187 -11825.187 -11976.825 -11976.825 293.35397 293.35397 72996.085 72996.085 -1059.0558 -1059.0558 24000 -11819.064 -11819.064 -11973.216 -11973.216 298.21717 298.21717 73051.503 73051.503 -1579.5519 -1579.5519 Loop time of 14.847 on 1 procs for 1000 steps with 4000 atoms Performance: 5.819 ns/day, 4.124 hours/ns, 67.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050411 | 0.050411 | 0.050411 | 0.0 | 0.34 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 1.10 Other | | 0.01971 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567378.0 ave 567378 max 567378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567378 Ave neighs/atom = 141.84450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403147177382, Press = -3.61635060523553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11819.064 -11819.064 -11973.216 -11973.216 298.21717 298.21717 73051.503 73051.503 -1579.5519 -1579.5519 25000 -11823.978 -11823.978 -11973.094 -11973.094 288.47519 288.47519 72966.543 72966.543 -2.4196358 -2.4196358 Loop time of 14.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 5.791 ns/day, 4.145 hours/ns, 67.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.685 | 14.685 | 14.685 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050807 | 0.050807 | 0.050807 | 0.0 | 0.34 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 1.10 Other | | 0.0199 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567276.0 ave 567276 max 567276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567276 Ave neighs/atom = 141.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42504653878, Press = -1.52742974633815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11823.978 -11823.978 -11973.094 -11973.094 288.47519 288.47519 72966.543 72966.543 -2.4196358 -2.4196358 26000 -11823.347 -11823.347 -11975.544 -11975.544 294.43485 294.43485 72949.879 72949.879 8.7613908 8.7613908 Loop time of 17.3042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.034 | 17.034 | 17.034 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.34 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18646 | 0.18646 | 0.18646 | 0.0 | 1.08 Other | | 0.02471 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567880.0 ave 567880 max 567880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567880 Ave neighs/atom = 141.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365295362303, Press = -0.328592525151162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11823.347 -11823.347 -11975.544 -11975.544 294.43485 294.43485 72949.879 72949.879 8.7613908 8.7613908 27000 -11824.299 -11824.299 -11976.75 -11976.75 294.92765 294.92765 72946.168 72946.168 -68.477092 -68.477092 Loop time of 15.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 5.438 ns/day, 4.413 hours/ns, 62.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054794 | 0.054794 | 0.054794 | 0.0 | 0.34 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.17512 | 0.17512 | 0.17512 | 0.0 | 1.10 Other | | 0.02127 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567846.0 ave 567846 max 567846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567846 Ave neighs/atom = 141.96150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357421347624, Press = -0.612841105035629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11824.299 -11824.299 -11976.75 -11976.75 294.92765 294.92765 72946.168 72946.168 -68.477092 -68.477092 28000 -11828.799 -11828.799 -11978.449 -11978.449 289.50777 289.50777 73000.014 73000.014 -1484.6597 -1484.6597 Loop time of 14.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.998 ns/day, 4.002 hours/ns, 69.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.177 | 14.177 | 14.177 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049317 | 0.049317 | 0.049317 | 0.0 | 0.34 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 1.11 Other | | 0.01903 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567632.0 ave 567632 max 567632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567632 Ave neighs/atom = 141.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 72952.436553239 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0